Global atmospheric model for mercury including oxidation by bromine atoms
Directory of Open Access Journals (Sweden)
C. D. Holmes
2010-12-01
Full Text Available Global models of atmospheric mercury generally assume that gas-phase OH and ozone are the main oxidants converting Hg^{0} to Hg^{II} and thus driving mercury deposition to ecosystems. However, thermodynamic considerations argue against the importance of these reactions. We demonstrate here the viability of atomic bromine (Br as an alternative Hg^{0} oxidant. We conduct a global 3-D simulation with the GEOS-Chem model assuming gas-phase Br to be the sole Hg^{0} oxidant (Hg + Br model and compare to the previous version of the model with OH and ozone as the sole oxidants (Hg + OH/O_{3} model. We specify global 3-D Br concentration fields based on our best understanding of tropospheric and stratospheric Br chemistry. In both the Hg + Br and Hg + OH/O_{3} models, we add an aqueous photochemical reduction of Hg^{II} in cloud to impose a tropospheric lifetime for mercury of 6.5 months against deposition, as needed to reconcile observed total gaseous mercury (TGM concentrations with current estimates of anthropogenic emissions. This added reduction would not be necessary in the Hg + Br model if we adjusted the Br oxidation kinetics downward within their range of uncertainty. We find that the Hg + Br and Hg + OH/O_{3} models are equally capable of reproducing the spatial distribution of TGM and its seasonal cycle at northern mid-latitudes. The Hg + Br model shows a steeper decline of TGM concentrations from the tropics to southern mid-latitudes. Only the Hg + Br model can reproduce the springtime depletion and summer rebound of TGM observed at polar sites; the snowpack component of GEOS-Chem suggests that 40% of Hg^{II} deposited to snow in the Arctic is transferred to the ocean and land reservoirs, amounting to a net deposition flux to the Arctic of 60 Mg a^{−1}. Summertime events of depleted Hg^{0} at Antarctic sites due to subsidence are much better simulated by
Energy Technology Data Exchange (ETDEWEB)
Glasser, M. L.; March, N. H.; Nieto, L. M. [Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, ES-47011 Valladolid, Spain and Department of Physics, Clarkson University, Potsdam, New York 13699 (United States); Department of Physics, University of Antwerp, BE-2020 Antwerp, Belgium and Department of Theoretical Chemistry, University of Oxford, Oxford OX1 2JD (United Kingdom); Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, ES-47011 Valladolid (Spain)
2011-12-15
Here attention is first drawn to the importance of gaining insight into Fock's early proposal for expanding the ground-state wave function for He-like atomic ions in hyperspherical coordinates. We approach the problem via two solvable models, namely, (i) the s-term model put forth by Temkin [Phys. Rev. 126, 130 (1962)] and (ii) the Hookean atom model proposed by Kestner and Sinanoglu [Phys. Rev. 128, 2687 (1962)]. In both cases the local kinetic energy can be obtained explicitly in hyperspherical coordinates. Separation of variables occurs in both model wave functions, though in a different context in the two cases. Finally, a k-space formulation is proposed that should eventually result in distinctive identifying characteristics of Fock's nonanalyticities for He-like atomic ions when both electrons are close to the nucleus.
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.
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.
Positron scattering by atomic hydrogen including positronium formation
International Nuclear Information System (INIS)
Higgins, K.; Burke, P.G.
1993-01-01
Positron scattering by atomic hydrogen including positronium formation has been formulated using the R-matrix method and a general computer code written. Partial wave elastic and ground state positronium formation cross sections have been calculated for L ≤ 6 using a six-state approximation which includes the ground state and the 2s and 2p pseudostates of both hydrogen and positronium. The elastic scattering results obtained are in good agreement with those derived from a highly accurate calculation based upon the intermediate energy R-matrix approach. As in a previous coupled-channel static calculation, resonance effects are observed at intermediate energies in the S-wave positronium formation cross section. However, in the present results, the dominant resonance arises in the P-wave cross sections at an energy of 2.73 Ryd and with a width of 0.19 Ryd. (author)
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
Contemporary models of the atomic nucleus
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
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
MOS modeling hierarchy including radiation effects
International Nuclear Information System (INIS)
Alexander, D.R.; Turfler, R.M.
1975-01-01
A hierarchy of modeling procedures has been developed for MOS transistors, circuit blocks, and integrated circuits which include the effects of total dose radiation and photocurrent response. The models were developed for use with the SCEPTRE circuit analysis program, but the techniques are suitable for other modern computer aided analysis programs. The modeling hierarchy permits the designer or analyst to select the level of modeling complexity consistent with circuit size, parametric information, and accuracy requirements. Improvements have been made in the implementation of important second order effects in the transistor MOS model, in the definition of MOS building block models, and in the development of composite terminal models for MOS integrated circuits
AtomDB Progress Report: Atomic data and new models for X-ray spectroscopy.
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.
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)
Devries, P. L.; George, T. F.
1978-01-01
The problem of two atoms colliding in the presence of an intense radiation field, such as that of a laser, is investigated. The radiation field, which couples states of different electronic symmetry, is described by the number state representation while the electronic degrees of freedom (plus spin-orbit interaction) are discussed in terms of a diabatic representation. The total angular momentum of the field-free system and the angular momentum transferred by absorption (or emission) of a photon are explicitly considered in the derivation of the coupled scattering equations. A model calculation is discussed for the Xe + F collision system.
Model for safety reports including descriptive examples
International Nuclear Information System (INIS)
1995-12-01
Several safety reports will be produced in the process of planning and constructing the system for disposal of high-level radioactive waste in Sweden. The present report gives a model, with detailed examples, of how these reports should be organized and what steps they should include. In the near future safety reports will deal with the encapsulation plant and the repository. Later reports will treat operation of the handling systems and the repository
An Integrated Biochemistry Laboratory, Including Molecular Modeling
Hall, Adele J. Wolfson Mona L.; Branham, Thomas R.
1996-11-01
) experience with methods of protein purification; (iii) incorporation of appropriate controls into experiments; (iv) use of basic statistics in data analysis; (v) writing papers and grant proposals in accepted scientific style; (vi) peer review; (vii) oral presentation of results and proposals; and (viii) introduction to molecular modeling. Figure 1 illustrates the modular nature of the lab curriculum. Elements from each of the exercises can be separated and treated as stand-alone exercises, or combined into short or long projects. We have been able to offer the opportunity to use sophisticated molecular modeling in the final module through funding from an NSF-ILI grant. However, many of the benefits of the research proposal can be achieved with other computer programs, or even by literature survey alone. Figure 1.Design of project-based biochemistry laboratory. Modules (projects, or portions of projects) are indicated as boxes. Each of these can be treated independently, or used as part of a larger project. Solid lines indicate some suggested paths from one module to the next. The skills and knowledge required for protein purification and design are developed in three units: (i) an introduction to critical assays needed to monitor degree of purification, including an evaluation of assay parameters; (ii) partial purification by ion-exchange techniques; and (iii) preparation of a grant proposal on protein design by mutagenesis. Brief descriptions of each of these units follow, with experimental details of each project at the end of this paper. Assays for Lysozyme Activity and Protein Concentration (4 weeks) The assays mastered during the first unit are a necessary tool for determining the purity of the enzyme during the second unit on purification by ion exchange. These assays allow an introduction to the concept of specific activity (units of enzyme activity per milligram of total protein) as a measure of purity. In this first sequence, students learn a turbidimetric assay
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
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
SEEPAGE MODEL FOR PA INCLUDING DRIFT COLLAPSE
International Nuclear Information System (INIS)
C. Tsang
2004-01-01
The purpose of this report is to document the predictions and analyses performed using the seepage model for performance assessment (SMPA) for both the Topopah Spring middle nonlithophysal (Tptpmn) and lower lithophysal (Tptpll) lithostratigraphic units at Yucca Mountain, Nevada. Look-up tables of seepage flow rates into a drift (and their uncertainty) are generated by performing numerical simulations with the seepage model for many combinations of the three most important seepage-relevant parameters: the fracture permeability, the capillary-strength parameter 1/a, and the percolation flux. The percolation flux values chosen take into account flow focusing effects, which are evaluated based on a flow-focusing model. Moreover, multiple realizations of the underlying stochastic permeability field are conducted. Selected sensitivity studies are performed, including the effects of an alternative drift geometry representing a partially collapsed drift from an independent drift-degradation analysis (BSC 2004 [DIRS 166107]). The intended purpose of the seepage model is to provide results of drift-scale seepage rates under a series of parameters and scenarios in support of the Total System Performance Assessment for License Application (TSPA-LA). The SMPA is intended for the evaluation of drift-scale seepage rates under the full range of parameter values for three parameters found to be key (fracture permeability, the van Genuchten 1/a parameter, and percolation flux) and drift degradation shape scenarios in support of the TSPA-LA during the period of compliance for postclosure performance [Technical Work Plan for: Performance Assessment Unsaturated Zone (BSC 2002 [DIRS 160819], Section I-4-2-1)]. The flow-focusing model in the Topopah Spring welded (TSw) unit is intended to provide an estimate of flow focusing factors (FFFs) that (1) bridge the gap between the mountain-scale and drift-scale models, and (2) account for variability in local percolation flux due to
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.
Grand unified models including extra Z bosons
International Nuclear Information System (INIS)
Li Tiezhong
1989-01-01
The grand unified theories (GUT) of the simple Lie groups including extra Z bosons are discussed. Under authors's hypothesis there are only SU 5+m SO 6+4n and E 6 groups. The general discussion of SU 5+m is given, then the SU 6 and SU 7 are considered. In SU 6 the 15+6 * +6 * fermion representations are used, which are not same as others in fermion content, Yukawa coupling and broken scales. A conception of clans of particles, which are not families, is suggested. These clans consist of extra Z bosons and the corresponding fermions of the scale. The all of fermions in the clans are down quarks except for the standard model which consists of Z bosons and 15 fermions, therefore, the spectrum of the hadrons which are composed of these down quarks are different from hadrons at present
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)
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
An atomic model of the Big Bang
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.
Model for pairing phase transition in atomic nuclei
International Nuclear Information System (INIS)
Schiller, A.; Guttormsen, M.; Hjorth-Jensen, M.; Rekstad, J.; Siem, S.
2002-01-01
A model is developed which allows the investigation and classification of the pairing phase transition in atomic nuclei. The regions of the parameter space are discussed for which a pairing phase transition can be observed. The model parameters include number of particles, attenuation of pairing correlations with increasing seniority, single-particle level spacing, and pairing gap parameter
Seepage Model for PA Including Drift Collapse
International Nuclear Information System (INIS)
Li, G.; Tsang, C.
2000-01-01
The purpose of this Analysis/Model Report (AMR) is to document the predictions and analysis performed using the Seepage Model for Performance Assessment (PA) and the Disturbed Drift Seepage Submodel for both the Topopah Spring middle nonlithophysal and lower lithophysal lithostratigraphic units at Yucca Mountain. These results will be used by PA to develop the probability distribution of water seepage into waste-emplacement drifts at Yucca Mountain, Nevada, as part of the evaluation of the long term performance of the potential repository. This AMR is in accordance with the ''Technical Work Plan for Unsaturated Zone (UZ) Flow and Transport Process Model Report'' (CRWMS M andO 2000 [153447]). This purpose is accomplished by performing numerical simulations with stochastic representations of hydrological properties, using the Seepage Model for PA, and evaluating the effects of an alternative drift geometry representing a partially collapsed drift using the Disturbed Drift Seepage Submodel. Seepage of water into waste-emplacement drifts is considered one of the principal factors having the greatest impact of long-term safety of the repository system (CRWMS M andO 2000 [153225], Table 4-1). This AMR supports the analysis and simulation that are used by PA to develop the probability distribution of water seepage into drift, and is therefore a model of primary (Level 1) importance (AP-3.15Q, ''Managing Technical Product Inputs''). The intended purpose of the Seepage Model for PA is to support: (1) PA; (2) Abstraction of Drift-Scale Seepage; and (3) Unsaturated Zone (UZ) Flow and Transport Process Model Report (PMR). Seepage into drifts is evaluated by applying numerical models with stochastic representations of hydrological properties and performing flow simulations with multiple realizations of the permeability field around the drift. The Seepage Model for PA uses the distribution of permeabilities derived from air injection testing in niches and in the cross drift to
Seepage Model for PA Including Dift Collapse
Energy Technology Data Exchange (ETDEWEB)
G. Li; C. Tsang
2000-12-20
The purpose of this Analysis/Model Report (AMR) is to document the predictions and analysis performed using the Seepage Model for Performance Assessment (PA) and the Disturbed Drift Seepage Submodel for both the Topopah Spring middle nonlithophysal and lower lithophysal lithostratigraphic units at Yucca Mountain. These results will be used by PA to develop the probability distribution of water seepage into waste-emplacement drifts at Yucca Mountain, Nevada, as part of the evaluation of the long term performance of the potential repository. This AMR is in accordance with the ''Technical Work Plan for Unsaturated Zone (UZ) Flow and Transport Process Model Report'' (CRWMS M&O 2000 [153447]). This purpose is accomplished by performing numerical simulations with stochastic representations of hydrological properties, using the Seepage Model for PA, and evaluating the effects of an alternative drift geometry representing a partially collapsed drift using the Disturbed Drift Seepage Submodel. Seepage of water into waste-emplacement drifts is considered one of the principal factors having the greatest impact of long-term safety of the repository system (CRWMS M&O 2000 [153225], Table 4-1). This AMR supports the analysis and simulation that are used by PA to develop the probability distribution of water seepage into drift, and is therefore a model of primary (Level 1) importance (AP-3.15Q, ''Managing Technical Product Inputs''). The intended purpose of the Seepage Model for PA is to support: (1) PA; (2) Abstraction of Drift-Scale Seepage; and (3) Unsaturated Zone (UZ) Flow and Transport Process Model Report (PMR). Seepage into drifts is evaluated by applying numerical models with stochastic representations of hydrological properties and performing flow simulations with multiple realizations of the permeability field around the drift. The Seepage Model for PA uses the distribution of permeabilities derived from air injection testing in
Enhanced battery model including temperature effects
Rosca, B.; Wilkins, S.
2013-01-01
Within electric and hybrid vehicles, batteries are used to provide/buffer the energy required for driving. However, battery performance varies throughout the temperature range specific to automotive applications, and as such, models that describe this behaviour are required. This paper presents a
Representation-free description of light-pulse atom interferometry including non-inertial effects
Energy Technology Data Exchange (ETDEWEB)
Kleinert, Stephan, E-mail: stephan.kleinert@uni-ulm.de [Institut für Quantenphysik and Center for Integrated Quantum Science and Technology (IQST), Universität Ulm, Albert-Einstein-Allee 11, D-89081 Ulm (Germany); Kajari, Endre; Roura, Albert [Institut für Quantenphysik and Center for Integrated Quantum Science and Technology (IQST), Universität Ulm, Albert-Einstein-Allee 11, D-89081 Ulm (Germany); Schleich, Wolfgang P. [Institut für Quantenphysik and Center for Integrated Quantum Science and Technology (IQST), Universität Ulm, Albert-Einstein-Allee 11, D-89081 Ulm (Germany); Texas A& M University Institute for Advanced Study (TIAS), Institute for Quantum Science and Engineering (IQSE) and Department of Physics and Astronomy, Texas A& M University College Station, TX 77843-4242 (United States)
2015-12-30
Light-pulse atom interferometers rely on the wave nature of matter and its manipulation with coherent laser pulses. They are used for precise gravimetry and inertial sensing as well as for accurate measurements of fundamental constants. Reaching higher precision requires longer interferometer times which are naturally encountered in microgravity environments such as drop-tower facilities, sounding rockets and dedicated satellite missions aiming at fundamental quantum physics in space. In all those cases, it is necessary to consider arbitrary trajectories and varying orientations of the interferometer set-up in non-inertial frames of reference. Here we provide a versatile representation-free description of atom interferometry entirely based on operator algebra to address this general situation. We show how to analytically determine the phase shift as well as the visibility of interferometers with an arbitrary number of pulses including the effects of local gravitational accelerations, gravity gradients, the rotation of the lasers and non-inertial frames of reference. Our method conveniently unifies previous results and facilitates the investigation of novel interferometer geometries.
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…
Solano, Carlos J F; Pothula, Karunakar R; Prajapati, Jigneshkumar D; De Biase, Pablo M; Noskov, Sergei Yu; Kleinekathöfer, Ulrich
2016-05-10
All-atom molecular dynamics simulations have a long history of applications studying ion and substrate permeation across biological and artificial pores. While offering unprecedented insights into the underpinning transport processes, MD simulations are limited in time-scales and ability to simulate physiological membrane potentials or asymmetric salt solutions and require substantial computational power. While several approaches to circumvent all of these limitations were developed, Brownian dynamics simulations remain an attractive option to the field. The main limitation, however, is an apparent lack of protein flexibility important for the accurate description of permeation events. In the present contribution, we report an extension of the Brownian dynamics scheme which includes conformational dynamics. To achieve this goal, the dynamics of amino-acid residues was incorporated into the many-body potential of mean force and into the Langevin equations of motion. The developed software solution, called BROMOCEA, was applied to ion transport through OmpC as a test case. Compared to fully atomistic simulations, the results show a clear improvement in the ratio of permeating anions and cations. The present tests strongly indicate that pore flexibility can enhance permeation properties which will become even more important in future applications to substrate translocation.
Extending Primitive Spatial Data Models to Include Semantics
Reitsma, F.; Batcheller, J.
2009-04-01
Our traditional geospatial data model involves associating some measurable quality, such as temperature, or observable feature, such as a tree, with a point or region in space and time. When capturing data we implicitly subscribe to some kind of conceptualisation. If we can make this explicit in an ontology and associate it with the captured data, we can leverage formal semantics to reason with the concepts represented in our spatial data sets. To do so, we extend our fundamental representation of geospatial data in a data model by including a URI in our basic data model that links it to our ontology defining our conceptualisation, We thus extend Goodchild et al's geo-atom [1] with the addition of a URI: (x, Z, z(x), URI) . This provides us with pixel or feature level knowledge and the ability to create layers of data from a set of pixels or features that might be drawn from a database based on their semantics. Using open source tools, we present a prototype that involves simple reasoning as a proof of concept. References [1] M.F. Goodchild, M. Yuan, and T.J. Cova. Towards a general theory of geographic representation in gis. International Journal of Geographical Information Science, 21(3):239-260, 2007.
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.
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).
Physically representative atomistic modeling of atomic-scale friction
Dong, Yalin
interesting physical process is buried between the two contact interfaces, thus makes a direct measurement more difficult. Atomistic simulation is able to simulate the process with the dynamic information of each single atom, and therefore provides valuable interpretations for experiments. In this, we will systematically to apply Molecular Dynamics (MD) simulation to optimally model the Atomic Force Microscopy (AFM) measurement of atomic friction. Furthermore, we also employed molecular dynamics simulation to correlate the atomic dynamics with the friction behavior observed in experiments. For instance, ParRep dynamics (an accelerated molecular dynamic technique) is introduced to investigate velocity dependence of atomic friction; we also employ MD simulation to "see" how the reconstruction of gold surface modulates the friction, and the friction enhancement mechanism at a graphite step edge. Atomic stick-slip friction can be treated as a rate process. Instead of running a direction simulation of the process, we can apply transition state theory to predict its property. We will have a rigorous derivation of velocity and temperature dependence of friction based on the Prandtl-Tomlinson model as well as transition theory. A more accurate relation to prediction velocity and temperature dependence is obtained. Furthermore, we have included instrumental noise inherent in AFM measurement to interpret two discoveries in experiments, suppression of friction at low temperature and the attempt frequency discrepancy between AFM measurement and theoretical prediction. We also discuss the possibility to treat wear as a rate process.
Mathematical Modeling of Resonant Processes in Confined Geometry of Atomic and Atom-Ion Traps
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.
Directory of Open Access Journals (Sweden)
Monique Williams
Full Text Available Our purpose was to quantify 36 inorganic chemical elements in aerosols from disposable electronic cigarettes (ECs and electronic hookahs (EHs, examine the effect of puffing topography on elements in aerosols, and identify the source of the elements.Thirty-six inorganic chemical elements and their concentrations in EC/EH aerosols were determined using inductively coupled plasma optical emission spectroscopy, and their source was identified by analyzing disassembled atomizers using scanning electron microscopy and energy dispersive X-ray spectroscopy.Of 36 elements screened, 35 were detected in EC/EH aerosols, while only 15 were detected in conventional tobacco smoke. Some elements/metals were present in significantly higher concentrations in EC/EH aerosol than in cigarette smoke. Concentrations of particular elements/metals within EC/EH brands were sometimes variable. Aerosols generated at low and high air-flow rates produced the same pattern of elements, although the total element concentration decreased at the higher air flow rate. The relative amount of elements in the first and last 60 puffs was generally different. Silicon was the dominant element in aerosols from all EC/EH brands and in cigarette smoke. The elements appeared to come from the filament (nickel, chromium, thick wire (copper coated with silver, brass clamp (copper, zinc, solder joints (tin, lead, and wick and sheath (silicon, oxygen, calcium, magnesium, aluminum. Lead was identified in the solder and aerosol of two brands of EHs (up to 0.165 μg/10 puffs.These data show that EC/EH aerosols contain a mixture of elements, including heavy metals, with concentrations often significantly higher than in conventional cigarette smoke. While the health effects of inhaling mixtures of heated metals is currently not known, these data will be valuable in future risk assessments involving EC/EH elements/metals.
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.
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 Models for Motional Stark Effects Diagnostics
Energy Technology Data Exchange (ETDEWEB)
Gu, M F; Holcomb, C; Jayakuma, J; Allen, S; Pablant, N A; Burrell, K
2007-07-26
We present detailed atomic physics models for motional Stark effects (MSE) diagnostic on magnetic fusion devices. Excitation and ionization cross sections of the hydrogen or deuterium beam traveling in a magnetic field in collisions with electrons, ions, and neutral gas are calculated in the first Born approximation. The density matrices and polarization states of individual Stark-Zeeman components of the Balmer {alpha} line are obtained for both beam into plasma and beam into gas models. A detailed comparison of the model calculations and the MSE polarimetry and spectral intensity measurements obtained at the DIII-D tokamak is carried out. Although our beam into gas models provide a qualitative explanation for the larger {pi}/{sigma} intensity ratios and represent significant improvements over the statistical population models, empirical adjustment factors ranging from 1.0-2.0 must still be applied to individual line intensities to bring the calculations into full agreement with the observations. Nevertheless, we demonstrate that beam into gas measurements can be used successfully as calibration procedures for measuring the magnetic pitch angle through {pi}/{sigma} intensity ratios. The analyses of the filter-scan polarization spectra from the DIII-D MSE polarimetry system indicate unknown channel and time dependent light contaminations in the beam into gas measurements. Such contaminations may be the main reason for the failure of beam into gas calibration on MSE polarimetry systems.
Olkiluoto surface hydrological modelling: Update 2012 including salt transport modelling
International Nuclear Information System (INIS)
Karvonen, T.
2013-11-01
Posiva Oy is responsible for implementing a final disposal program for spent nuclear fuel of its owners Teollisuuden Voima Oyj and Fortum Power and Heat Oy. The spent nuclear fuel is planned to be disposed at a depth of about 400-450 meters in the crystalline bedrock at the Olkiluoto site. Leakages located at or close to spent fuel repository may give rise to the upconing of deep highly saline groundwater and this is a concern with regard to the performance of the tunnel backfill material after the closure of the tunnels. Therefore a salt transport sub-model was added to the Olkiluoto surface hydrological model (SHYD). The other improvements include update of the particle tracking algorithm and possibility to estimate the influence of open drillholes in a case where overpressure in inflatable packers decreases causing a hydraulic short-circuit between hydrogeological zones HZ19 and HZ20 along the drillhole. Four new hydrogeological zones HZ056, HZ146, BFZ100 and HZ039 were added to the model. In addition, zones HZ20A and HZ20B intersect with each other in the new structure model, which influences salinity upconing caused by leakages in shafts. The aim of the modelling of long-term influence of ONKALO, shafts and repository tunnels provide computational results that can be used to suggest limits for allowed leakages. The model input data included all the existing leakages into ONKALO (35-38 l/min) and shafts in the present day conditions. The influence of shafts was computed using eight different values for total shaft leakage: 5, 11, 20, 30, 40, 50, 60 and 70 l/min. The selection of the leakage criteria for shafts was influenced by the fact that upconing of saline water increases TDS-values close to the repository areas although HZ20B does not intersect any deposition tunnels. The total limit for all leakages was suggested to be 120 l/min. The limit for HZ20 zones was proposed to be 40 l/min: about 5 l/min the present day leakages to access tunnel, 25 l/min from
Olkiluoto surface hydrological modelling: Update 2012 including salt transport modelling
Energy Technology Data Exchange (ETDEWEB)
Karvonen, T. [WaterHope, Helsinki (Finland)
2013-11-15
Posiva Oy is responsible for implementing a final disposal program for spent nuclear fuel of its owners Teollisuuden Voima Oyj and Fortum Power and Heat Oy. The spent nuclear fuel is planned to be disposed at a depth of about 400-450 meters in the crystalline bedrock at the Olkiluoto site. Leakages located at or close to spent fuel repository may give rise to the upconing of deep highly saline groundwater and this is a concern with regard to the performance of the tunnel backfill material after the closure of the tunnels. Therefore a salt transport sub-model was added to the Olkiluoto surface hydrological model (SHYD). The other improvements include update of the particle tracking algorithm and possibility to estimate the influence of open drillholes in a case where overpressure in inflatable packers decreases causing a hydraulic short-circuit between hydrogeological zones HZ19 and HZ20 along the drillhole. Four new hydrogeological zones HZ056, HZ146, BFZ100 and HZ039 were added to the model. In addition, zones HZ20A and HZ20B intersect with each other in the new structure model, which influences salinity upconing caused by leakages in shafts. The aim of the modelling of long-term influence of ONKALO, shafts and repository tunnels provide computational results that can be used to suggest limits for allowed leakages. The model input data included all the existing leakages into ONKALO (35-38 l/min) and shafts in the present day conditions. The influence of shafts was computed using eight different values for total shaft leakage: 5, 11, 20, 30, 40, 50, 60 and 70 l/min. The selection of the leakage criteria for shafts was influenced by the fact that upconing of saline water increases TDS-values close to the repository areas although HZ20B does not intersect any deposition tunnels. The total limit for all leakages was suggested to be 120 l/min. The limit for HZ20 zones was proposed to be 40 l/min: about 5 l/min the present day leakages to access tunnel, 25 l/min from
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.
A Comprehensive X-Ray Absorption Model for Atomic Oxygen
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.;
2013-01-01
An analytical formula is developed to accurately represent the photoabsorption cross section of atomic Oxygen for all energies of interest in X-ray spectral modeling. In the vicinity of the K edge, a Rydberg series expression is used to fit R-matrix results, including important orbital relaxation effects, that accurately predict the absorption oscillator strengths below threshold and merge consistently and continuously to the above-threshold cross section. Further, minor adjustments are made to the threshold energies in order to reliably align the atomic Rydberg resonances after consideration of both experimental and observed line positions. At energies far below or above the K-edge region, the formulation is based on both outer- and inner-shell direct photoionization, including significant shake-up and shake-off processes that result in photoionization-excitation and double-photoionization contributions to the total cross section. The ultimate purpose for developing a definitive model for oxygen absorption is to resolve standing discrepancies between the astronomically observed and laboratory-measured line positions, and between the inferred atomic and molecular oxygen abundances in the interstellar medium from XSTAR and SPEX spectral models.
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
Macromolecular refinement by model morphing using non-atomic parameterizations.
Cowtan, Kevin; Agirre, Jon
2018-02-01
Refinement is a critical step in the determination of a model which explains the crystallographic observations and thus best accounts for the missing phase components. The scattering density is usually described in terms of atomic parameters; however, in macromolecular crystallography the resolution of the data is generally insufficient to determine the values of these parameters for individual atoms. Stereochemical and geometric restraints are used to provide additional information, but produce interrelationships between parameters which slow convergence, resulting in longer refinement times. An alternative approach is proposed in which parameters are not attached to atoms, but to regions of the electron-density map. These parameters can move the density or change the local temperature factor to better explain the structure factors. Varying the size of the region which determines the parameters at a particular position in the map allows the method to be applied at different resolutions without the use of restraints. Potential applications include initial refinement of molecular-replacement models with domain motions, and potentially the use of electron density from other sources such as electron cryo-microscopy (cryo-EM) as the refinement model.
Adsorption of Cu, Ag, and Au atoms on graphene including van der Waals interactions
International Nuclear Information System (INIS)
Amft, Martin; Eriksson, Olle; Skorodumova, Natalia V; Lebegue, Sebastien
2011-01-01
We performed a systematic density functional (DF) study of the adsorption of copper, silver, and gold adatoms on pristine graphene, especially accounting for van der Waals (vdW) interactions by the vdW-DF and PBE + D2 methods. In particular, we analyze the preferred adsorption site (among top, bridge, and hollow positions) together with the corresponding distortion of the graphene sheet and identify diffusion paths. Both vdW schemes show that the coinage metal atoms do bind to the graphene sheet and that in some cases the buckling of the graphene layer can be significant. Only the results for silver are qualitatively at variance with those obtained with the generalized gradient approximation, which gives no binding in this case. However in all three cases, we observe some quantitative differences between the vdW-DF and PBE + D2 methods. For instance the adsorption energies calculated with the PBE + D2 method are systematically higher than the ones obtained with vdW-DF. Moreover, the equilibrium distances computed with PBE + D2 are shorter than those calculated with the vdW-DF method. (paper)
International Nuclear Information System (INIS)
Fuchs, Alain; Villani, Cedric; Guthleben, Denis; Leduc, Michele; Brenner, Anastasios; Pouthas, Joel; Perrin, Jean
2014-01-01
Completed by recent contributions on various topics (atoms and the Brownian motion, the career of Jean Perrin, the evolution of atomic physics since Jean Perrin, relationship between scientific atomism and philosophical atomism), this book is a reprint of a book published at the beginning of the twentieth century in which the author addressed the relationship between atomic theory and chemistry (molecules, atoms, the Avogadro hypothesis, molecule structures, solutes, upper limits of molecular quantities), molecular agitation (molecule velocity, molecule rotation or vibration, molecular free range), the Brownian motion and emulsions (history and general features, statistical equilibrium of emulsions), the laws of the Brownian motion (Einstein's theory, experimental control), fluctuations (the theory of Smoluchowski), light and quanta (black body, extension of quantum theory), the electricity atom, the atom genesis and destruction (transmutations, atom counting)
A model for the physical adsorption of atomic hydrogen
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
Stochastic modelling of two-phase flows including phase change
International Nuclear Information System (INIS)
Hurisse, O.; Minier, J.P.
2011-01-01
Stochastic modelling has already been developed and applied for single-phase flows and incompressible two-phase flows. In this article, we propose an extension of this modelling approach to two-phase flows including phase change (e.g. for steam-water flows). Two aspects are emphasised: a stochastic model accounting for phase transition and a modelling constraint which arises from volume conservation. To illustrate the whole approach, some remarks are eventually proposed for two-fluid models. (authors)
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
Surface Adsorption in Nonpolarizable Atomic Models.
Whitmer, Jonathan K; Joshi, Abhijeet A; Carlton, Rebecca J; Abbott, Nicholas L; de Pablo, Juan J
2014-12-09
Many ionic solutions exhibit species-dependent properties, including surface tension and the salting-out of proteins. These effects may be loosely quantified in terms of the Hofmeister series, first identified in the context of protein solubility. Here, our interest is to develop atomistic models capable of capturing Hofmeister effects rigorously. Importantly, we aim to capture this dependence in computationally cheap "hard" ionic models, which do not exhibit dynamic polarization. To do this, we have performed an investigation detailing the effects of the water model on these properties. Though incredibly important, the role of water models in simulation of ionic solutions and biological systems is essentially unexplored. We quantify this via the ion-dependent surface attraction of the halide series (Cl, Br, I) and, in so doing, determine the relative importance of various hypothesized contributions to ionic surface free energies. Importantly, we demonstrate surface adsorption can result in hard ionic models combined with a thermodynamically accurate representation of the water molecule (TIP4Q). The effect observed in simulations of iodide is commensurate with previous calculations of the surface potential of mean force in rigid molecular dynamics and polarizable density-functional models. Our calculations are direct simulation evidence of the subtle but sensitive role of water thermodynamics in atomistic simulations.
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
Unsteady panel method for complex configurations including wake modeling
CSIR Research Space (South Africa)
Van Zyl, Lourens H
2008-01-01
Full Text Available implementations of the DLM are however not very versatile in terms of geometries that can be modeled. The ZONA6 code offers a versatile surface panel body model including a separated wake model, but uses a pressure panel method for lifting surfaces. This paper...
Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model
Pande, Vijay S.; Head-Gordon, Teresa; Ponder, Jay W.
2016-01-01
A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. The protocol uses an automated procedure, ForceBalance, to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimentally obtained data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The new AMOEBA14 water model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures ranging from 249 K to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to a variety of experimental properties as a function of temperature, including the 2nd virial coefficient, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient and dielectric constant. The viscosity, self-diffusion constant and surface tension are also well reproduced. In comparison to high-level ab initio results for clusters of 2 to 20 water molecules, the AMOEBA14 model yields results similar to the AMOEBA03 and the direct polarization iAMOEBA models. With advances in computing power, calibration data, and optimization techniques, we recommend the use of the AMOEBA14 water model for future studies employing a polarizable water model. PMID:25683601
Including investment risk in large-scale power market models
DEFF Research Database (Denmark)
Lemming, Jørgen Kjærgaard; Meibom, P.
2003-01-01
Long-term energy market models can be used to examine investments in production technologies, however, with market liberalisation it is crucial that such models include investment risks and investor behaviour. This paper analyses how the effect of investment risk on production technology selection...... can be included in large-scale partial equilibrium models of the power market. The analyses are divided into a part about risk measures appropriate for power market investors and a more technical part about the combination of a risk-adjustment model and a partial-equilibrium model. To illustrate...... the analyses quantitatively, a framework based on an iterative interaction between the equilibrium model and a separate risk-adjustment module was constructed. To illustrate the features of the proposed modelling approach we examined how uncertainty in demand and variable costs affects the optimal choice...
MODEL OF THE TOKAMAK EDGE DENSITY PEDESTAL INCLUDING DIFFUSIVE NEUTRALS
International Nuclear Information System (INIS)
BURRELL, K.H.
2003-01-01
OAK-B135 Several previous analytic models of the tokamak edge density pedestal have been based on diffusive transport of plasma plus free-streaming of neutrals. This latter neutral model includes only the effect of ionization and neglects charge exchange. The present work models the edge density pedestal using diffusive transport for both the plasma and the neutrals. In contrast to the free-streaming model, a diffusion model for the neutrals includes the effect of both charge exchange and ionization and is valid when charge exchange is the dominant interaction. Surprisingly, the functional forms for the electron and neutral density profiles from the present calculation are identical to the results of the previous analytic models. There are some differences in the detailed definition of various parameters in the solution. For experimentally relevant cases where ionization and charge exchange rate are comparable, both models predict approximately the same width for the edge density pedestal
Reduction of collisional-radiative models for transient, atomic plasmas
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).
Atomic-scale modeling of cellulose nanocrystals
Wu, Xiawa
Cellulose nanocrystals (CNCs), the most abundant nanomaterials in nature, are recognized as one of the most promising candidates to meet the growing demand of green, bio-degradable and sustainable nanomaterials for future applications. CNCs draw significant interest due to their high axial elasticity and low density-elasticity ratio, both of which are extensively researched over the years. In spite of the great potential of CNCs as functional nanoparticles for nanocomposite materials, a fundamental understanding of CNC properties and their role in composite property enhancement is not available. In this work, CNCs are studied using molecular dynamics simulation method to predict their material' behaviors in the nanoscale. (a) Mechanical properties include tensile deformation in the elastic and plastic regions using molecular mechanics, molecular dynamics and nanoindentation methods. This allows comparisons between the methods and closer connectivity to experimental measurement techniques. The elastic moduli in the axial and transverse directions are obtained and the results are found to be in good agreement with previous research. The ultimate properties in plastic deformation are reported for the first time and failure mechanism are analyzed in details. (b) The thermal expansion of CNC crystals and films are studied. It is proposed that CNC film thermal expansion is due primarily to single crystal expansion and CNC-CNC interfacial motion. The relative contributions of inter- and intra-crystal responses to heating are explored. (c) Friction at cellulose-CNCs and diamond-CNCs interfaces is studied. The effects of sliding velocity, normal load, and relative angle between sliding surfaces are predicted. The Cellulose-CNC model is analyzed in terms of hydrogen bonding effect, and the diamond-CNC model compliments some of the discussion of the previous model. In summary, CNC's material properties and molecular models are both studied in this research, contributing to
International Nuclear Information System (INIS)
Auffray, J.P.
1997-01-01
The atom through centuries, has been imagined, described, explored, then accelerated, combined...But what happens truly inside the atom? And what are mechanisms who allow its stability? Physicist and historian of sciences, Jean-Paul Auffray explains that these questions are to the heart of the modern physics and it brings them a new lighting. (N.C.)
Progressive IRP Models for Power Resources Including EPP
Directory of Open Access Journals (Sweden)
Yiping Zhu
2017-01-01
Full Text Available In the view of optimizing regional power supply and demand, the paper makes effective planning scheduling of supply and demand side resources including energy efficiency power plant (EPP, to achieve the target of benefit, cost, and environmental constraints. In order to highlight the characteristics of different supply and demand resources in economic, environmental, and carbon constraints, three planning models with progressive constraints are constructed. Results of three models by the same example show that the best solutions to different models are different. The planning model including EPP has obvious advantages considering pollutant and carbon emission constraints, which confirms the advantages of low cost and emissions of EPP. The construction of progressive IRP models for power resources considering EPP has a certain reference value for guiding the planning and layout of EPP within other power resources and achieving cost and environmental objectives.
Four-parameter analytical local model potential for atoms
International Nuclear Information System (INIS)
Fei, Yu; Jiu-Xun, Sun; Rong-Gang, Tian; Wei, Yang
2009-01-01
Analytical local model potential for modeling the interaction in an atom reduces the computational effort in electronic structure calculations significantly. A new four-parameter analytical local model potential is proposed for atoms Li through Lr, and the values of four parameters are shell-independent and obtained by fitting the results of X a method. At the same time, the energy eigenvalues, the radial wave functions and the total energies of electrons are obtained by solving the radial Schrödinger equation with a new form of potential function by Numerov's numerical method. The results show that our new form of potential function is suitable for high, medium and low Z atoms. A comparison among the new potential function and other analytical potential functions shows the greater flexibility and greater accuracy of the present new potential function. (atomic and molecular physics)
A hydrodynamic model for granular material flows including segregation effects
Gilberg, Dominik; Klar, Axel; Steiner, Konrad
2017-06-01
The simulation of granular flows including segregation effects in large industrial processes using particle methods is accurate, but very time-consuming. To overcome the long computation times a macroscopic model is a natural choice. Therefore, we couple a mixture theory based segregation model to a hydrodynamic model of Navier-Stokes-type, describing the flow behavior of the granular material. The granular flow model is a hybrid model derived from kinetic theory and a soil mechanical approach to cover the regime of fast dilute flow, as well as slow dense flow, where the density of the granular material is close to the maximum packing density. Originally, the segregation model has been formulated by Thornton and Gray for idealized avalanches. It is modified and adapted to be in the preferred form for the coupling. In the final coupled model the segregation process depends on the local state of the granular system. On the other hand, the granular system changes as differently mixed regions of the granular material differ i.e. in the packing density. For the modeling process the focus lies on dry granular material flows of two particle types differing only in size but can be easily extended to arbitrary granular mixtures of different particle size and density. To solve the coupled system a finite volume approach is used. To test the model the rotational mixing of small and large particles in a tumbler is simulated.
An Analytical Model for Adsorption and Diffusion of Atoms/Ions on Graphene Surface
Directory of Open Access Journals (Sweden)
Yan-Zi Yu
2015-01-01
Full Text Available Theoretical investigations are made on adsorption and diffusion of atoms/ions on graphene surface based on an analytical continuous model. An atom/ion interacts with every carbon atom of graphene through a pairwise potential which can be approximated by the Lennard-Jones (L-J potential. Using the Fourier expansion of the interaction potential, the total interaction energy between the adsorption atom/ion and a monolayer graphene is derived. The energy-distance relationships in the normal and lateral directions for varied atoms/ions, including gold atom (Au, platinum atom (Pt, manganese ion (Mn2+, sodium ion (Na1+, and lithium-ion (Li1+, on monolayer graphene surface are analyzed. The equilibrium position and binding energy of the atoms/ions at three particular adsorption sites (hollow, bridge, and top are calculated, and the adsorption stability is discussed. The results show that H-site is the most stable adsorption site, which is in agreement with the results of other literatures. What is more, the periodic interaction energy and interaction forces of lithium-ion diffusing along specific paths on graphene surface are also obtained and analyzed. The minimum energy barrier for diffusion is calculated. The possible applications of present study include drug delivery system (DDS, atomic scale friction, rechargeable lithium-ion graphene battery, and energy storage in carbon materials.
Modelling a linear PM motor including magnetic saturation
Polinder, H.; Slootweg, J.G.; Compter, J.C.; Hoeijmakers, M.J.
2002-01-01
The use of linear permanent-magnet (PM) actuators increases in a wide variety of applications because of the high force density, robustness and accuracy. The paper describes the modelling of a linear PM motor applied in, for example, wafer steppers, including magnetic saturation. This is important
Simple suggestions for including vertical physics in oil spill models
International Nuclear Information System (INIS)
D'Asaro, Eric; University of Washington, Seatle, WA
2001-01-01
Current models of oil spills include no vertical physics. They neglect the effect of vertical water motions on the transport and concentration of floating oil. Some simple ways to introduce vertical physics are suggested here. The major suggestion is to routinely measure the density stratification of the upper ocean during oil spills in order to develop a database on the effect of stratification. (Author)
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.
Aggregated Demand Modelling Including Distributed Generation, Storage and Demand Response
Marzooghi, Hesamoddin; Hill, David J.; Verbic, Gregor
2014-01-01
It is anticipated that penetration of renewable energy sources (RESs) in power systems will increase further in the next decades mainly due to environmental issues. In the long term of several decades, which we refer to in terms of the future grid (FG), balancing between supply and demand will become dependent on demand actions including demand response (DR) and energy storage. So far, FG feasibility studies have not considered these new demand-side developments for modelling future demand. I...
Modeling Electric Double-Layers Including Chemical Reaction Effects
DEFF Research Database (Denmark)
Paz-Garcia, Juan Manuel; Johannesson, Björn; Ottosen, Lisbeth M.
2014-01-01
A physicochemical and numerical model for the transient formation of an electric double-layer between an electrolyte and a chemically-active flat surface is presented, based on a finite elements integration of the nonlinear Nernst-Planck-Poisson model including chemical reactions. The model works...... for symmetric and asymmetric multi-species electrolytes and is not limited to a range of surface potentials. Numerical simulations are presented, for the case of a CaCO3 electrolyte solution in contact with a surface with rate-controlled protonation/deprotonation reactions. The surface charge and potential...... are determined by the surface reactions, and therefore they depends on the bulk solution composition and concentration...
Hirshfeld atom refinement for modelling strong hydrogen bonds.
Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A; Edwards, Alison J; Dominiak, Paulina M; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon
2014-09-01
High-resolution low-temperature synchrotron X-ray diffraction data of the salt L-phenylalaninium hydrogen maleate are used to test the new automated iterative Hirshfeld atom refinement (HAR) procedure for the modelling of strong hydrogen bonds. The HAR models used present the first examples of Z' > 1 treatments in the framework of wavefunction-based refinement methods. L-Phenylalaninium hydrogen maleate exhibits several hydrogen bonds in its crystal structure, of which the shortest and the most challenging to model is the O-H...O intramolecular hydrogen bond present in the hydrogen maleate anion (O...O distance is about 2.41 Å). In particular, the reconstruction of the electron density in the hydrogen maleate moiety and the determination of hydrogen-atom properties [positions, bond distances and anisotropic displacement parameters (ADPs)] are the focus of the study. For comparison to the HAR results, different spherical (independent atom model, IAM) and aspherical (free multipole model, MM; transferable aspherical atom model, TAAM) X-ray refinement techniques as well as results from a low-temperature neutron-diffraction experiment are employed. Hydrogen-atom ADPs are furthermore compared to those derived from a TLS/rigid-body (SHADE) treatment of the X-ray structures. The reference neutron-diffraction experiment reveals a truly symmetric hydrogen bond in the hydrogen maleate anion. Only with HAR is it possible to freely refine hydrogen-atom positions and ADPs from the X-ray data, which leads to the best electron-density model and the closest agreement with the structural parameters derived from the neutron-diffraction experiment, e.g. the symmetric hydrogen position can be reproduced. The multipole-based refinement techniques (MM and TAAM) yield slightly asymmetric positions, whereas the IAM yields a significantly asymmetric position.
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.)
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.
Considerations about the atomic model of Bohr
International Nuclear Information System (INIS)
Levada, Celso Luis; Maceti, Huemerson; Lautenschleguer, Ivan Jose; De Magalhaes Oliveira Levada, Miriam
2013-01-01
The Bohr model, introduced in 1913, was the end result of very important work done by various scientists in the late nineteenth and early twentieth century. Isolated groups of investigators pursued different objectives and the genius Bohr led to a combination of a large number of knowledge to formulate the first hypothesis on the actual structure of the material.
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
Exclusive queueing model including the choice of service windows
Tanaka, Masahiro; Yanagisawa, Daichi; Nishinari, Katsuhiro
2018-01-01
In a queueing system involving multiple service windows, choice behavior is a significant concern. This paper incorporates the choice of service windows into a queueing model with a floor represented by discrete cells. We contrived a logit-based choice algorithm for agents considering the numbers of agents and the distances to all service windows. Simulations were conducted with various parameters of agent choice preference for these two elements and for different floor configurations, including the floor length and the number of service windows. We investigated the model from the viewpoint of transit times and entrance block rates. The influences of the parameters on these factors were surveyed in detail and we determined that there are optimum floor lengths that minimize the transit times. In addition, we observed that the transit times were determined almost entirely by the entrance block rates. The results of the presented model are relevant to understanding queueing systems including the choice of service windows and can be employed to optimize facility design and floor management.
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
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.
Kinetic models of gene expression including non-coding RNAs
Energy Technology Data Exchange (ETDEWEB)
Zhdanov, Vladimir P., E-mail: zhdanov@catalysis.r
2011-03-15
In cells, genes are transcribed into mRNAs, and the latter are translated into proteins. Due to the feedbacks between these processes, the kinetics of gene expression may be complex even in the simplest genetic networks. The corresponding models have already been reviewed in the literature. A new avenue in this field is related to the recognition that the conventional scenario of gene expression is fully applicable only to prokaryotes whose genomes consist of tightly packed protein-coding sequences. In eukaryotic cells, in contrast, such sequences are relatively rare, and the rest of the genome includes numerous transcript units representing non-coding RNAs (ncRNAs). During the past decade, it has become clear that such RNAs play a crucial role in gene expression and accordingly influence a multitude of cellular processes both in the normal state and during diseases. The numerous biological functions of ncRNAs are based primarily on their abilities to silence genes via pairing with a target mRNA and subsequently preventing its translation or facilitating degradation of the mRNA-ncRNA complex. Many other abilities of ncRNAs have been discovered as well. Our review is focused on the available kinetic models describing the mRNA, ncRNA and protein interplay. In particular, we systematically present the simplest models without kinetic feedbacks, models containing feedbacks and predicting bistability and oscillations in simple genetic networks, and models describing the effect of ncRNAs on complex genetic networks. Mathematically, the presentation is based primarily on temporal mean-field kinetic equations. The stochastic and spatio-temporal effects are also briefly discussed.
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)
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.
Progress Towards an LES Wall Model Including Unresolved Roughness
Craft, Kyle; Redman, Andrew; Aikens, Kurt
2015-11-01
Wall models used in large eddy simulations (LES) are often based on theories for hydraulically smooth walls. While this is reasonable for many applications, there are also many where the impact of surface roughness is important. A previously developed wall model has been used primarily for jet engine aeroacoustics. However, jet simulations have not accurately captured thick initial shear layers found in some experimental data. This may partly be due to nozzle wall roughness used in the experiments to promote turbulent boundary layers. As a result, the wall model is extended to include the effects of unresolved wall roughness through appropriate alterations to the log-law. The methodology is tested for incompressible flat plate boundary layers with different surface roughness. Correct trends are noted for the impact of surface roughness on the velocity profile. However, velocity deficit profiles and the Reynolds stresses do not collapse as well as expected. Possible reasons for the discrepancies as well as future work will be presented. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575. Computational resources on TACC Stampede were provided under XSEDE allocation ENG150001.
Accurate SHAPE-directed RNA secondary structure modeling, including pseudoknots.
Hajdin, Christine E; Bellaousov, Stanislav; Huggins, Wayne; Leonard, Christopher W; Mathews, David H; Weeks, Kevin M
2013-04-02
A pseudoknot forms in an RNA when nucleotides in a loop pair with a region outside the helices that close the loop. Pseudoknots occur relatively rarely in RNA but are highly overrepresented in functionally critical motifs in large catalytic RNAs, in riboswitches, and in regulatory elements of viruses. Pseudoknots are usually excluded from RNA structure prediction algorithms. When included, these pairings are difficult to model accurately, especially in large RNAs, because allowing this structure dramatically increases the number of possible incorrect folds and because it is difficult to search the fold space for an optimal structure. We have developed a concise secondary structure modeling approach that combines SHAPE (selective 2'-hydroxyl acylation analyzed by primer extension) experimental chemical probing information and a simple, but robust, energy model for the entropic cost of single pseudoknot formation. Structures are predicted with iterative refinement, using a dynamic programming algorithm. This melded experimental and thermodynamic energy function predicted the secondary structures and the pseudoknots for a set of 21 challenging RNAs of known structure ranging in size from 34 to 530 nt. On average, 93% of known base pairs were predicted, and all pseudoknots in well-folded RNAs were identified.
Polat-Yaseen, Zeynep
2012-01-01
This study was designed for two major goals, which are to describe students' mental models about atom concept from 6th to 8th grade and to compare students' mental models with visual representations of atom in textbooks. Qualitative and quantitative data were collected with 4 open-ended questions including drawings which were quantified using the…
Collisional-radiative model including recombination processes for W27+ ion★
Murakami, Izumi; Sasaki, Akira; Kato, Daiji; Koike, Fumihiro
2017-10-01
We have constructed a collisional-radiative (CR) model for W27+ ions including 226 configurations with n ≤ 9 and ł ≤ 5 for spectroscopic diagnostics. We newly include recombination processes in the model and this is the first result of extreme ultraviolet spectrum calculated for recombining plasma component. Calculated spectra in 40-70 Å range in ionizing and recombining plasma components show similar 3 strong lines and 1 line weak in recombining plasma component at 45-50 Å and many weak lines at 50-65 Å for both components. Recombination processes do not contribute much to the spectrum at around 60 Å for W27+ ion. Dielectronic satellite lines are also minor contribution to the spectrum of recombining plasma component. Dielectronic recombination (DR) rate coefficient from W28+ to W27+ ions is also calculated with the same atomic data in the CR model. We found that larger set of energy levels including many autoionizing states gave larger DR rate coefficients but our rate agree within factor 6 with other works at electron temperature around 1 keV in which W27+ and W28+ ions are usually observed in plasmas. Contribution to the Topical Issue "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, and Grzegorz Karwasz.
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.
International Nuclear Information System (INIS)
Yamamoto, Y.; Yoshikawa, K.; Hattori, Y.
1987-01-01
A two-dimensional simulation code for the beam direct energy conversion called KVAD (Kyoto University Advanced DART) including various loss mechanisms has been developed, and shown excellent agreement with the authors' experiments using the He + beams. The beam direct energy converter (BDC) is the device to recover the kinetic energy of unneutralized ions in the neutral beam injection (NBI) system directly into electricity. The BDC is very important and essential not only to the improvements of NBI system efficiency, but also to the relaxation of high heat flux problems on the beam dump with increase of injection energies. So far no simulation code could have successfully predicted BDC experimental results. The KUAD code applies, an optimized algorithm for vector processing, the finite element method (FEM) for potential calculation, and a semi-automatic method for spatial segmentations. Since particle trajectories in the KVAD code are analytically solved, very high speed tracings of the particle could be achieved by introducing an adjacent element matrix to identify the neighboring triangle elements and electrodes. Ion space charges are also analytically calculated by the Cloud in Cell (CIC) method, as well as electron space charges. Power losses due to atomic processes can be also evaluated in the KUAD code
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 ...
A speech production model including the nasal Cavity
DEFF Research Database (Denmark)
Olesen, Morten
In order to obtain articulatory analysis of speech production the model is improved. the standard model, as used in LPC analysis, to a large extent only models the acoustic properties of speech signal as opposed to articulatory modelling of the speech production. In spite of this the LPC model...... is by far the most widely used model in speech technology....
Zhang, Hai-Mei; Chen, Shi-Lu
2015-06-09
The lack of dispersion in the B3LYP functional has been proposed to be the main origin of big errors in quantum chemical modeling of a few enzymes and transition metal complexes. In this work, the essential dispersion effects that affect quantum chemical modeling are investigated. With binuclear zinc isoaspartyl dipeptidase (IAD) as an example, dispersion is included in the modeling of enzymatic reactions by two different procedures, i.e., (i) geometry optimizations followed by single-point calculations of dispersion (approach I) and (ii) the inclusion of dispersion throughout geometry optimization and energy evaluation (approach II). Based on a 169-atom chemical model, the calculations show a qualitative consistency between approaches I and II in energetics and most key geometries, demonstrating that both approaches are available with the latter preferential since both geometry and energy are dispersion-corrected in approach II. When a smaller model without Arg233 (147 atoms) was used, an inconsistency was observed, indicating that the missing dispersion interactions are essentially responsible for determining equilibrium geometries. Other technical issues and mechanistic characteristics of IAD are also discussed, in particular with respect to the effects of Arg233.
Hydromechanical modeling of clay rock including fracture damage
Asahina, D.; Houseworth, J. E.; Birkholzer, J. T.
2012-12-01
Argillaceous rock typically acts as a flow barrier, but under certain conditions significant and potentially conductive fractures may be present. Fracture formation is well-known to occur in the vicinity of underground excavations in a region known as the excavation disturbed zone. Such problems are of particular importance for low-permeability, mechanically weak rock such as clays and shales because fractures can be relatively transient as a result of fracture self-sealing processes. Perhaps not as well appreciated is the fact that natural fractures can form in argillaceous rock as a result of hydraulic overpressure caused by phenomena such as disequlibrium compaction, changes in tectonic stress, and mineral dehydration. Overpressure conditions can cause hydraulic fracturing if the fluid pressure leads to tensile effective stresses that exceed the tensile strength of the material. Quantitative modeling of this type of process requires coupling between hydrogeologic processes and geomechanical processes including fracture initiation and propagation. Here we present a computational method for three-dimensional, hydromechanical coupled processes including fracture damage. Fractures are represented as discrete features in a fracture network that interact with a porous rock matrix. Fracture configurations are mapped onto an unstructured, three-dimensonal, Voronoi grid, which is based on a random set of spatial points. Discrete fracture networks (DFN) are represented by the connections of the edges of a Voronoi cells. This methodology has the advantage that fractures can be more easily introduced in response to coupled hydro-mechanical processes and generally eliminates several potential issues associated with the geometry of DFN and numerical gridding. A geomechanical and fracture-damage model is developed here using the Rigid-Body-Spring-Network (RBSN) numerical method. The hydrogelogic and geomechanical models share the same geometrical information from a 3D Voronoi
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
Ion-reversibility studies in amorphous solids using the two-atom scattering model
International Nuclear Information System (INIS)
Oen, O.S.
1981-06-01
An analytical two-atom scattering model has been developed to treat the recent discovery of the enhancement near 180 0 of Rutherford backscattering yields from disordered solids. In contrast to conventional calculations of Rutherford backscattering that treat scattering from a single atom only (the backscattering atom), the present model includes the interaction of a second atom lying between the target surface and the backscattering plane. The projectile ion makes a glancing collision with this second atom both before and after it is backscattered. The model predicts an enhancement effect whose physical origin arises from the tolerance of path for those ions whose inward and outward trajectories lie in the vicinity of the critical impact parameter. Results using Moliere scattering show how the yield enhancement depends on ion energy, backscattering depth, exit angle, scattering potential, atomic numbers of the projectile and target, and target density. In the model the critical impact parameter and critical angle play important roles. It is shown that these quantities depend on a single dimensionless parameter and analytical expressions for them are given which are accurate to better than 1%
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.
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)
Squeezing effects of an atom laser: Beyond the linear model
International Nuclear Information System (INIS)
Jing Hui; Ge Molin; Chen Jingling
2002-01-01
We investigate the quantum dynamics and statistics of an atom laser by taking into account binary atom-atom collisions. The rotating wave approximation Hamiltonian of the system is solved analytically . We show that the nonlinear atom-atom interactions could yield periodic quadrature squeezing effects in the atom laser output beam, although the input radio frequency field is in a Glauber coherent state
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)
Including spatial data in nutrient balance modelling on dairy farms
van Leeuwen, Maricke; van Middelaar, Corina; Stoof, Cathelijne; Oenema, Jouke; Stoorvogel, Jetse; de Boer, Imke
2017-04-01
The Annual Nutrient Cycle Assessment (ANCA) calculates the nitrogen (N) and phosphorus (P) balance at a dairy farm, while taking into account the subsequent nutrient cycles of the herd, manure, soil and crop components. Since January 2016, Dutch dairy farmers are required to use ANCA in order to increase understanding of nutrient flows and to minimize nutrient losses to the environment. A nutrient balance calculates the difference between nutrient inputs and outputs. Nutrients enter the farm via purchased feed, fertilizers, deposition and fixation by legumes (nitrogen), and leave the farm via milk, livestock, manure, and roughages. A positive balance indicates to which extent N and/or P are lost to the environment via gaseous emissions (N), leaching, run-off and accumulation in soil. A negative balance indicates that N and/or P are depleted from soil. ANCA was designed to calculate average nutrient flows on farm level (for the herd, manure, soil and crop components). ANCA was not designed to perform calculations of nutrient flows at the field level, as it uses averaged nutrient inputs and outputs across all fields, and it does not include field specific soil characteristics. Land management decisions, however, such as the level of N and P application, are typically taken at the field level given the specific crop and soil characteristics. Therefore the information that ANCA provides is likely not sufficient to support farmers' decisions on land management to minimize nutrient losses to the environment. This is particularly a problem when land management and soils vary between fields. For an accurate estimate of nutrient flows in a given farming system that can be used to optimize land management, the spatial scale of nutrient inputs and outputs (and thus the effect of land management and soil variation) could be essential. Our aim was to determine the effect of the spatial scale of nutrient inputs and outputs on modelled nutrient flows and nutrient use efficiencies
Quantum simulation of transverse Ising models with Rydberg atoms
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.
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
Single-Phase Bundle Flows Including Macroscopic Turbulence Model
Energy Technology Data Exchange (ETDEWEB)
Lee, Seung Jun; Yoon, Han Young [KAERI, Daejeon (Korea, Republic of); Yoon, Seok Jong; Cho, Hyoung Kyu [Seoul National University, Seoul (Korea, Republic of)
2016-05-15
To deal with various thermal hydraulic phenomena due to rapid change of fluid properties when an accident happens, securing mechanistic approaches as much as possible may reduce the uncertainty arising from improper applications of the experimental models. In this study, the turbulence mixing model, which is well defined in the subchannel analysis code such as VIPRE, COBRA, and MATRA by experiments, is replaced by a macroscopic k-e turbulence model, which represents the aspect of mathematical derivation. The performance of CUPID with macroscopic turbulence model is validated against several bundle experiments: CNEN 4x4 and PNL 7x7 rod bundle tests. In this study, the macroscopic k-e model has been validated for the application to subchannel analysis. It has been implemented in the CUPID code and validated against CNEN 4x4 and PNL 7x7 rod bundle tests. The results showed that the macroscopic k-e turbulence model can estimate the experiments properly.
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
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.
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.
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
A unitarized meson model including color Coulomb interaction
International Nuclear Information System (INIS)
Metzger, Kees.
1990-01-01
Ch. 1 gives a general introduction into the problem field of the thesis. It discusses in how far the internal structure of mesons is understood theoretically and which models exist. It discusses from a phenomenological point of view the problem of confinement indicates how quark models of mesons may provide insight in this phenomenon. In ch. 2 the formal theory of scattering in a system with confinement is given. It is shown how a coupled channel (CC) description and the work of other authors fit into this general framework. Explicit examples and arguments are given to support the CC treatment of such a system. In ch. 3 the full coupled-channel model as is employed in this thesis is presented. On the basis of arguments from the former chapters and the observed regularities in the experimental data, the choices underlying the model are supported. In this model confinement is described with a mass-dependent harmonic-oscillator potential and the presence of open (meson-meson) channels plays an essential role. In ch. 4 the unitarized model is applied to light scalar meson resonances. In this regime the contribution of the open channels is considerable. It is demonstrated that the model parameters as used for the description of the pseudo-scalar and vector mesons, unchanged can be used for the description of these mesons. Ch. 5 treats the color-Coulomb interaction. There the effect of the Coulomb interaction is studied in simple models without decay. The results of incorporating the color-Coulomb interaction into the full CC model are given in ch.6. Ch. 7 discusses the results of the previous chapters and the present status of the model. (author). 182 refs.; 16 figs.; 33 tabs
DEFF Research Database (Denmark)
Fixed stereo electroacoustic music, included in Robert Voisey’s (Curator) VoxNovus 60×60 Dance, 60×60 2010 International Mix and 60×60 Sanguine Mix projects. Performed internationally, including Stratford Circus, London, UK. Full performance listings and press available online....
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
The prediction of the cavitation phenomena including population balance modeling
Bannari, Rachid; Hliwa, Ghizlane Zineb; Bannari, Abdelfettah; Belghiti, Mly Taib
2017-07-01
Cavitation is the principal reason behind the behavior's modification of the hydraulic turbines. However, the experimental observations can not be appropriate to all cases due to the limitations in the measurement techniques. The mathematical models which have been implemented, use the mixture multiphase frame. As well as, most of the published work is limited by considering a constant bubble size distribution. However, this assumption is not realist. The aim of this article is the implementation and the use of a non-homogeneous multiphase model which solve two phases transport equation. The evolution of bubble size is considered by the population balance equation. This study is based on the eulerian-eulerian model, associated to the cavitation model. All the inter-phase forces such as drag, lift and virtual mass are used.
Including model uncertainty in risk-informed decision making
International Nuclear Information System (INIS)
Reinert, Joshua M.; Apostolakis, George E.
2006-01-01
Model uncertainties can have a significant impact on decisions regarding licensing basis changes. We present a methodology to identify basic events in the risk assessment that have the potential to change the decision and are known to have significant model uncertainties. Because we work with basic event probabilities, this methodology is not appropriate for analyzing uncertainties that cause a structural change to the model, such as success criteria. We use the risk achievement worth (RAW) importance measure with respect to both the core damage frequency (CDF) and the change in core damage frequency (ΔCDF) to identify potentially important basic events. We cross-check these with generically important model uncertainties. Then, sensitivity analysis is performed on the basic event probabilities, which are used as a proxy for the model parameters, to determine how much error in these probabilities would need to be present in order to impact the decision. A previously submitted licensing basis change is used as a case study. Analysis using the SAPHIRE program identifies 20 basic events as important, four of which have model uncertainties that have been identified in the literature as generally important. The decision is fairly insensitive to uncertainties in these basic events. In three of these cases, one would need to show that model uncertainties would lead to basic event probabilities that would be between two and four orders of magnitude larger than modeled in the risk assessment before they would become important to the decision. More detailed analysis would be required to determine whether these higher probabilities are reasonable. Methods to perform this analysis from the literature are reviewed and an example is demonstrated using the case study
Transport modelling including radial electric field and plasma rotation
International Nuclear Information System (INIS)
Fukuyama, A.; Fuji, Y.; Itoh, S.-I.
1994-01-01
Using a simple turbulent transport model with a constant diffusion coefficient and a fixed temperature profile, the density profile in a steady state and the transient behaviour during the co and counter neutral beam injection are studied. More consistent analysis has been initiated with a turbulent transport model based on the current diffusive high-n ballooning mode. The enhancement of the radial electric field due to ion orbit losses and the reduction of the transport due to the poloidal rotation shear are demonstrated. The preliminary calculation indicates a sensitive temperature dependence of the density profile. (author)
Identifying Clusters with Mixture Models that Include Radial Velocity Observations
Czarnatowicz, Alexis; Ybarra, Jason E.
2018-01-01
The study of stellar clusters plays an integral role in the study of star formation. We present a cluster mixture model that considers radial velocity data in addition to spatial data. Maximum likelihood estimation through the Expectation-Maximization (EM) algorithm is used for parameter estimation. Our mixture model analysis can be used to distinguish adjacent or overlapping clusters, and estimate properties for each cluster.Work supported by awards from the Virginia Foundation for Independent Colleges (VFIC) Undergraduate Science Research Fellowship and The Research Experience @Bridgewater (TREB).
Explicit all-atom modeling of realistically sized ligand-capped nanocrystals
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.
Constitutive modeling of multiphase materials including phase transformations
Perdahcioglu, Emin Semih; Geijselaers, Hubertus J.M.; Khan, A.S.; Meredith, C; Farrokh, B
2011-01-01
A constitutive model is developed for materials involving two or more different phases in their microstructure such as DP (Dual Phase) or TRIP (TRansformation Induced Plasticity) steels. Homogenization of the response of the phases is achieved by the Mean-Field method. One of the phases in TRIP
Development of realistic concrete models including scaling effects
International Nuclear Information System (INIS)
Carpinteri, A.
1989-09-01
Progressive cracking in structural elements of concrete is considered. Two simple models are applied, which, even though different, lead to similar predictions for the fracture behaviour. Both Virtual Crack Propagation Model and Cohesive Limit Analysis (Section 2), show a trend towards brittle behaviour and catastrophical events for large structural sizes. A numerical Cohesive Crack Model is proposed (Section 3) to describe strain softening and strain localization in concrete. Such a model is able to predict the size effects of fracture mechanics accurately. Whereas for Mode I, only untieing of the finite element nodes is applied to simulate crack growth, for Mixed Mode a topological variation is required at each step (Section 4). In the case of the four point shear specimen, the load vs. deflection diagrams reveal snap-back instability for large sizes. By increasing the specimen sizes, such instability tends to reproduce the classical LEFM instability. Remarkable size effects are theoretically predicted and experimentally confirmed also for reinforced concrete (Section 5). The brittleness of the flexural members increases by increasing size and/or decreasing steel content. On the basis of these results, the empirical code rules regarding the minimum amount of reinforcement could be considerably revised
Dynamic model including piping acoustics of a centrifugal compression system
Helvoirt, van J.; Jager, de A.G.
2007-01-01
This paper deals with low frequency pulsation phenomena in full-scale centrifugal compression systems associated with compressor surge. The Greitzer lumped parameter model is applied to describe the dynamic behavior of an industrial compressor test rig and experimental evidence is provided for the
Including lateral interactions into microkinetic models of catalytic reactions
DEFF Research Database (Denmark)
Hellman, Anders; Honkala, Johanna Karoliina
2007-01-01
In many catalytic reactions lateral interactions between adsorbates are believed to have a strong influence on the reaction rates. We apply a microkinetic model to explore the effect of lateral interactions and how to efficiently take them into account in a simple catalytic reaction. Three differ...... different approximations are investigated: site, mean-field, and quasichemical approximations. The obtained results are compared to accurate Monte Carlo numbers. In the end, we apply the approximations to a real catalytic reaction, namely, ammonia synthesis....
Rosales-Zárate, L.; Opanchuk, B.; He, Q. Y.; Reid, M. D.
2018-04-01
We construct quantifiable generalizations of Leggett-Garg tests for macro- and mesoscopic realism and noninvasive measurability that apply when not all outcomes of measurement can be identified as arising from one of two macroscopically distinguishable states. We show how quantum mechanics predicts a negation of the Leggett-Garg premises for strategies involving ideal negative-result, weak, and minimally invasive ("nonclumsy") projective measurements on dynamical entangled systems, as might be realized with Bose-Einstein condensates in a double-well potential, path-entangled NOON states, and atom interferometers. Potential loopholes associated with each strategy are discussed.
Parton recombination model including resonance production. RL-78-040
International Nuclear Information System (INIS)
Roberts, R.G.; Hwa, R.C.; Matsuda, S.
1978-05-01
Possible effects of resonance production on the meson inclusive distribution in the fragmentation region are investigated in the framework of the parton recombination model. From a detailed study of the data on vector-meson production, a reliable ratio of the vector-to-pseudoscalar rates is determined. Then the influence of the decay of the vector mesons on the pseudoscalar spectrum is examined, and the effect found to be no more than 25% for x > 0.5. The normalization of the non-strange antiquark distributions are still higher than those in a quiescent proton. The agreement between the calculated results and data remain very good. 36 references
Parton recombination model including resonance production. RL-78-040
Energy Technology Data Exchange (ETDEWEB)
Roberts, R. G.; Hwa, R. C.; Matsuda, S.
1978-05-01
Possible effects of resonance production on the meson inclusive distribution in the fragmentation region are investigated in the framework of the parton recombination model. From a detailed study of the data on vector-meson production, a reliable ratio of the vector-to-pseudoscalar rates is determined. Then the influence of the decay of the vector mesons on the pseudoscalar spectrum is examined, and the effect found to be no more than 25% for x > 0.5. The normalization of the non-strange antiquark distributions are still higher than those in a quiescent proton. The agreement between the calculated results and data remain very good. 36 references.
Extending PSA models including ageing and asset management - 15291
International Nuclear Information System (INIS)
Martorell, S.; Marton, I.; Carlos, S.; Sanchez, A.I.
2015-01-01
This paper proposes a new approach to Ageing Probabilistic Safety Assessment (APSA) modelling, which is intended to be used to support risk-informed decisions on the effectiveness of maintenance management programs and technical specification requirements of critical equipment of Nuclear Power Plants (NPP) within the framework of the Risk Informed Decision Making according to R.G. 1.174 principles. This approach focuses on the incorporation of not only equipment ageing but also effectiveness of maintenance and efficiency of surveillance testing explicitly into APSA models and data. This methodology is applied to a motor-operated valve of the auxiliary feed water system (AFWS) of a PWR. This simple example of application focuses on a critical safety-related equipment of a NPP in order to evaluate the risk impact of considering different approaches to APSA and the combined effect of equipment ageing and maintenance and testing alternatives along NPP design life. The risk impact of several alternatives in maintenance strategy is discussed
Modeling Emission of Heavy Energetic Neutral Atoms from the Heliosphere
International Nuclear Information System (INIS)
Swaczyna, Paweł; Bzowski, Maciej
2017-01-01
Observations of energetic neutral atoms (ENAs) are a fruitful tool for remote diagnosis of the plasma in the heliosphere and its vicinity. So far, instruments detecting ENAs from the heliosphere were configured for observations of hydrogen atoms. Here, we estimate emissions of ENAs of the heavy chemical elements helium, oxygen, nitrogen, and neon. A large portion of the heliospheric ENAs is created in the inner heliosheath from neutralized interstellar pick-up ions (PUIs). We modeled this process and calculated full-sky intensities of ENAs for energies 0.2–130 keV/nuc. We found that the largest fluxes among considered species are expected for helium, smaller for oxygen and nitrogen, and smallest for neon. The obtained intensities are 50–10 6 times smaller than the hydrogen ENA intensities observed by IBEX . The detection of heavy ENAs will be possible if a future ENA detector is equipped with the capability to measure the masses of observed atoms. Because of different reaction cross-sections among the different species, observations of heavy ENAs can allow for a better understanding of global structure of the heliosphere as well as the transport and energization of PUIs in the heliosphere.
Modeling Emission of Heavy Energetic Neutral Atoms from the Heliosphere
Energy Technology Data Exchange (ETDEWEB)
Swaczyna, Paweł; Bzowski, Maciej, E-mail: pswaczyna@cbk.waw.pl [Space Research Centre of the Polish Academy of Sciences (CBK PAN), Bartycka 18A, 00-716 Warsaw (Poland)
2017-09-10
Observations of energetic neutral atoms (ENAs) are a fruitful tool for remote diagnosis of the plasma in the heliosphere and its vicinity. So far, instruments detecting ENAs from the heliosphere were configured for observations of hydrogen atoms. Here, we estimate emissions of ENAs of the heavy chemical elements helium, oxygen, nitrogen, and neon. A large portion of the heliospheric ENAs is created in the inner heliosheath from neutralized interstellar pick-up ions (PUIs). We modeled this process and calculated full-sky intensities of ENAs for energies 0.2–130 keV/nuc. We found that the largest fluxes among considered species are expected for helium, smaller for oxygen and nitrogen, and smallest for neon. The obtained intensities are 50–10{sup 6} times smaller than the hydrogen ENA intensities observed by IBEX . The detection of heavy ENAs will be possible if a future ENA detector is equipped with the capability to measure the masses of observed atoms. Because of different reaction cross-sections among the different species, observations of heavy ENAs can allow for a better understanding of global structure of the heliosphere as well as the transport and energization of PUIs in the heliosphere.
Models of the atomic nucleus. With interactive software
International Nuclear Information System (INIS)
Cook, N.D.
2006-01-01
This book-and-CD-software package supplies users with an interactive experience for nuclear visualization via a computer-graphical interface, similar in principle to the molecular visualizations already available in chemistry. Models of the Atomic Nucleus, a largely non-technical introduction to nuclear theory, explains the nucleus in a way that makes nuclear physics as comprehensible as chemistry or cell biology. The book/software supplements virtually any of the current textbooks in nuclear physics by providing a means for 3D visual display of the diverse models of nuclear structure. For the first time, an easy-to-master software for scientific visualization of the nucleus makes this notoriously ''non-visual'' field become immediately 'visible.' After a review of the basics, the book explores and compares the competing models, and addresses how the lattice model best resolves remaining controversies. The appendix explains how to obtain the most from the software provided on the accompanying CD. (orig.)
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)
Many-electron model for multiple ionization in atomic collisions
International Nuclear Information System (INIS)
Archubi, C D; Montanari, C C; Miraglia, J E
2007-01-01
We have developed a many-electron model for multiple ionization of heavy atoms bombarded by bare ions. It is based on the transport equation for an ion in an inhomogeneous electronic density. Ionization probabilities are obtained by employing the shell-to-shell local plasma approximation with the Levine and Louie dielectric function to take into account the binding energy of each shell. Post-collisional contributions due to Auger-like processes are taken into account by employing recent photoemission data. Results for single-to-quadruple ionization of Ne, Ar, Kr and Xe by protons are presented showing a very good agreement with experimental data
Many-electron model for multiple ionization in atomic collisions
Energy Technology Data Exchange (ETDEWEB)
Archubi, C D [Instituto de AstronomIa y Fisica del Espacio, Casilla de Correo 67, Sucursal 28 (C1428EGA) Buenos Aires (Argentina); Montanari, C C [Instituto de AstronomIa y Fisica del Espacio, Casilla de Correo 67, Sucursal 28 (C1428EGA) Buenos Aires (Argentina); Miraglia, J E [Instituto de AstronomIa y Fisica del Espacio, Casilla de Correo 67, Sucursal 28 (C1428EGA) Buenos Aires (Argentina)
2007-03-14
We have developed a many-electron model for multiple ionization of heavy atoms bombarded by bare ions. It is based on the transport equation for an ion in an inhomogeneous electronic density. Ionization probabilities are obtained by employing the shell-to-shell local plasma approximation with the Levine and Louie dielectric function to take into account the binding energy of each shell. Post-collisional contributions due to Auger-like processes are taken into account by employing recent photoemission data. Results for single-to-quadruple ionization of Ne, Ar, Kr and Xe by protons are presented showing a very good agreement with experimental data.
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
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
Energy Technology Data Exchange (ETDEWEB)
Silvestrelli, Pier Luigi; Ambrosetti, Alberto [Dipartimento di Fisica e Astronomia, Università di Padova, via Marzolo 8, I–35131 Padova, Italy and DEMOCRITOS National Simulation Center of the Italian Istituto Officina dei Materiali (IOM) of the Italian National Research Council (CNR), Trieste (Italy)
2014-03-28
The Density Functional Theory (DFT)/van der Waals-Quantum Harmonic Oscillator-Wannier function (vdW-QHO-WF) method, recently developed to include the vdW interactions in approximated DFT by combining the quantum harmonic oscillator model with the maximally localized Wannier function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H{sub 2}, H{sub 2}O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal generalized gradient approximation approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems.
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
Bai, Si-Yin; Bao, Qian-Qian; Tian, Xue-Dong; Liu, Yi-Mou; Wu, Jin-Hui
2018-04-01
We study the steady optical responses of a cold atomic ensemble driven into the three-level ladder configuration involving a Rydberg state at finite temperatures. By improving the superatom model with thermal movement included, we calculate relevant atomic coherence effects and find that the residual Doppler broadening at the mK-K temperatures will weaken the nonclassical properties of transmitted probe photons. Furthermore, propagation directions of the probe and coupling fields have a great influence on various properties related to electromagnetically induced transparency. That is, the residual Doppler effect is more destructive to relevant atomic coherence effects in the co-propagation case but can be partially eliminated in the counter-propagation case.
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
Near-atomic model of microtubule-tau interactions.
Kellogg, Elizabeth H; Hejab, Nisreen M A; Poepsel, Simon; Downing, Kenneth H; DiMaio, Frank; Nogales, Eva
2018-06-15
Tau is a developmentally regulated axonal protein that stabilizes and bundles microtubules (MTs). Its hyperphosphorylation is thought to cause detachment from MTs and subsequent aggregation into fibrils implicated in Alzheimer's disease. It is unclear which tau residues are crucial for tau-MT interactions, where tau binds on MTs, and how it stabilizes them. We used cryo-electron microscopy to visualize different tau constructs on MTs and computational approaches to generate atomic models of tau-tubulin interactions. The conserved tubulin-binding repeats within tau adopt similar extended structures along the crest of the protofilament, stabilizing the interface between tubulin dimers. Our structures explain the effect of phosphorylation on MT affinity and lead to a model of tau repeats binding in tandem along protofilaments, tethering together tubulin dimers and stabilizing polymerization interfaces. Copyright © 2018 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.
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.
Weafer, P. P.; McGarry, J. P.; van Es, M. H.; Kilpatrick, J. I.; Ronan, W.; Nolan, D. R.; Jarvis, S. P.
2012-09-01
Atomic force microscopy (AFM) is widely used in the study of both morphology and mechanical properties of living cells under physiologically relevant conditions. However, quantitative experiments on timescales of minutes to hours are generally limited by thermal drift in the instrument, particularly in the vertical (z) direction. In addition, we demonstrate the necessity to remove all air-liquid interfaces within the system for measurements in liquid environments, which may otherwise result in perturbations in the measured deflection. These effects severely limit the use of AFM as a practical tool for the study of long-term cell behavior, where precise knowledge of the tip-sample distance is a crucial requirement. Here we present a readily implementable, cost effective method of minimizing z-drift and liquid instabilities by utilizing active temperature control combined with a customized fluid cell system. Long-term whole cell mechanical measurements were performed using this stabilized AFM by attaching a large sphere to a cantilever in order to approximate a parallel plate system. An extensive examination of the effects of sphere attachment on AFM data is presented. Profiling of cantilever bending during substrate indentation revealed that the optical lever assumption of free ended cantilevering is inappropriate when sphere constraining occurs, which applies an additional torque to the cantilevers "free" end. Here we present the steps required to accurately determine force-indentation measurements for such a scenario. Combining these readily implementable modifications, we demonstrate the ability to investigate long-term whole cell mechanics by performing strain controlled cyclic deformation of single osteoblasts.
Hydrogen atom as test field of theoretical models
International Nuclear Information System (INIS)
Baiquni, A.
1976-01-01
Semi classical theory, covering Bohr atom theory, Bohr Sommerfeld theory, Sommerfeld relativistic theory, and quantum theory such as particle and complementarity dualism, wave mechanics, approximation method, relativistic quantum mechanics, and hydrogen atom fine structure, are discussed. (SMN)
Beyond Modeling: All-Atom Olfactory Receptor Model Simulations
Directory of Open Access Journals (Sweden)
Peter C Lai
2012-05-01
Full Text Available Olfactory receptors (ORs are a type of GTP-binding protein-coupled receptor (GPCR. These receptors are responsible for mediating the sense of smell through their interaction with odor ligands. OR-odorant interactions marks the first step in the process that leads to olfaction. Computational studies on model OR structures can validate experimental functional studies as well as generate focused and novel hypotheses for further bench investigation by providing a view of these interactions at the molecular level. Here we have shown the specific advantages of simulating the dynamic environment that is associated with OR-odorant interactions. We present a rigorous methodology that ranges from the creation of a computationally-derived model of an olfactory receptor to simulating the interactions between an OR and an odorant molecule. Given the ubiquitous occurrence of GPCRs in the membranes of cells, we anticipate that our OR-developed methodology will serve as a model for the computational structural biology of all GPCRs.
International Nuclear Information System (INIS)
Errea, L.F.; Mendez, L.; Riera, A.
1991-01-01
To offset the defective behavior of the molecular method of atomic collisions at intermediate energies, we propose a method to approximate the probability flux towards continuum and discrete states not included in the molecular basis. We check the degree of accuracy and limitations of the method for a model case where transition probabilities can be calculated exactly. An application to the benchmark case of He + +H + collisions is also presented, and yields complementary information on the properties of this approach
Clean Floquet Time Crystals: Models and Realizations in Cold Atoms
Huang, Biao; Wu, Ying-Hai; Liu, W. Vincent
2018-03-01
Time crystals, a phase showing spontaneous breaking of time-translation symmetry, has been an intriguing subject for systems far away from equilibrium. Recent experiments found such a phase in both the presence and the absence of localization, while in theories localization by disorder is usually assumed a priori. In this work, we point out that time crystals can generally exist in systems without disorder. A series of clean quasi-one-dimensional models under Floquet driving are proposed to demonstrate this unexpected result in principle. Robust time crystalline orders are found in the strongly interacting regime along with the emergent integrals of motion in the dynamical system, which can be characterized by level statistics and the out-of-time-ordered correlators. We propose two cold atom experimental schemes to realize the clean Floquet time crystals, one by making use of dipolar gases and another by synthetic dimensions.
Abdurakhmanov, I. B.; Bailey, J. J.; Kadyrov, A. S.; Bray, I.
2018-03-01
In this work, we develop a wave-packet continuum-discretization approach to ion-atom collisions that includes rearrangement processes. The total scattering wave function is expanded using a two-center basis built from wave-packet pseudostates. The exact three-body Schrödinger equation is converted into coupled-channel differential equations for time-dependent expansion coefficients. In the asymptotic region these time-dependent coefficients represent transition amplitudes for all processes including elastic scattering, excitation, ionization, and electron capture. The wave-packet continuum-discretization approach is ideal for differential ionization studies as it allows one to generate pseudostates with arbitrary energies and distribution. The approach is used to calculate the double differential cross section for ionization in proton collisions with atomic hydrogen. Overall good agreement with experiment is obtained for all considered cases.
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...
Atomic-orbital expansion model for describing ion-atom collisions at intermediate and low energies
International Nuclear Information System (INIS)
Lin, C.D.; Fritsch, W.
1983-01-01
In the description of inelastic processes in ion-atom collisions at moderate energies, the semiclassical close-coupling method is well established as the standard method. Ever since the pioneering work on H + + H in the early 60's, the standard procedure is to expand the electronic wavefunction in terms of molecular orbitals (MO) or atomic orbitals (AO) for describing collisions at, respectively, low or intermediate velocities. It has been recognized since early days that traveling orbitals are needed in the expansions in order to represent the asymptotic states in the collisions correctly. While the adoption of such traveling orbitals presents no conceptual difficulties for expansions using atomic orbitals, the situation for molecular orbitals is less clear. In recent years, various forms of traveling MO's have been proposed, but conflicting results for several well-studied systems have been reported
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.
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.
A quasi-stationary numerical model of atomized metal droplets, II: Prediction and assessment
DEFF Research Database (Denmark)
Pryds, Nini H.; Hattel, Jesper Henri; Thorborg, Jesper
1999-01-01
been illustrated.A comparison between the numerical model and the experimental results shows an excellent agreement and demonstrates the validity of the present model, e.g. the calculated gas temperature which has an important influence on the droplet solidification behaviour as well as the calculated......A new model which extends previous studies and includes the interaction between enveloping gas and an array of droplets has been developed and presented in a previous paper. The model incorporates the probability density function of atomized metallic droplets into the heat transfer equations....... The main thrust of the model is that the gas temperature was not predetermined and calculated empirically but calculated numerically based on heat balance consideration. In this paper, the accuracy of the numerical model and the applicability of the model as a predictive tool have been investigated...
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.
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.)
Why has the bohr-sommerfeld model of the atom been ignoredby general chemistry textbooks?
Niaz, Mansoor; Cardellini, Liberato
2011-12-01
Bohr's model of the atom is considered to be important by general chemistry textbooks. A major shortcoming of this model was that it could not explain the spectra of atoms containing more than one electron. In order to increase the explanatory power of the model, Sommerfeld hypothesized the existence of elliptical orbits. This study has the following objectives: 1) Formulation of criteria based on a history and philosophy of science framework; and 2) Evaluation of university-level general chemistry textbooks based on the criteria, published in Italy and U.S.A. Presentation of a textbook was considered to be "satisfactory" if it included a description of the Bohr-Sommerfeld model along with diagrams of the elliptical orbits. Of the 28 textbooks published in Italy that were analyzed, only five were classified as "satisfactory". Of the 46 textbooks published in U.S.A., only three were classified as "satisfactory". This study has the following educational implications: a) Sommerfeld's innovation (auxiliary hypothesis) by introducing elliptical orbits, helped to restore the viability of Bohr's model; b) Bohr-Sommerfeld's model went no further than the alkali metals, which led scientists to look for other models; c) This clearly shows that scientific models are tentative in nature; d) Textbook authors and chemistry teachers do not consider the tentative nature of scientific knowledge to be important; e) Inclusion of the Bohr-Sommerfeld model in textbooks can help our students to understand how science progresses.
Directory of Open Access Journals (Sweden)
Jelena Jovanović
2010-03-01
Full Text Available The research is oriented on improvement of environmental management system (EMS using BSC (Balanced Scorecard model that presents strategic model of measurem ents and improvement of organisational performance. The research will present approach of objectives and environmental management me trics involvement (proposed by literature review in conventional BSC in "Ad Barska plovi dba" organisation. Further we will test creation of ECO-BSC model based on business activities of non-profit organisations in order to improve envir onmental management system in parallel with other systems of management. Using this approach we may obtain 4 models of BSC that includ es elements of environmen tal management system for AD "Barska plovidba". Taking into acc ount that implementation and evaluation need long period of time in AD "Barska plovidba", the final choice will be based on 14598 (Information technology - Software product evaluation and ISO 9126 (Software engineering - Product quality using AHP method. Those standards are usually used for evaluation of quality software product and computer programs that serve in organisation as support and factors for development. So, AHP model will be bas ed on evolution criteria based on suggestion of ISO 9126 standards and types of evaluation from two evaluation teams. Members of team & will be experts in BSC and environmental management system that are not em ployed in AD "Barska Plovidba" organisation. The members of team 2 will be managers of AD "Barska Plovidba" organisation (including manage rs from environmental department. Merging results based on previously cr eated two AHP models, one can obtain the most appropriate BSC that includes elements of environmental management system. The chosen model will present at the same time suggestion for approach choice including ecological metrics in conventional BSC model for firm that has at least one ECO strategic orientation.
Development of a phenomenological model for coal slurry atomization
Energy Technology Data Exchange (ETDEWEB)
Dooher, J.P. [Adelphi Univ., Garden City, NY (United States)
1995-11-01
Highly concentrated suspensions of coal particles in water or alternate fluids appear to have a wide range of applications for energy production. For enhanced implementation of coal slurry fuel technology, an understanding of coal slurry atomization as a function coal and slurry properties for specific mechanical configurations of nozzle atomizers should be developed.
Bakowies, Dirk
2009-04-01
A theoretical composite approach, termed ATOMIC for Ab initio Thermochemistry using Optimal-balance Models with Isodesmic Corrections, is introduced for the calculation of molecular atomization energies and enthalpies of formation. Care is taken to achieve optimal balance in accuracy and cost between the various components contributing to high-level estimates of the fully correlated energy at the infinite-basis-set limit. To this end, the energy at the coupled-cluster level of theory including single, double, and quasiperturbational triple excitations is decomposed into Hartree-Fock, low-order correlation (MP2, CCSD), and connected-triples contributions and into valence-shell and core contributions. Statistical analyses for 73 representative neutral closed-shell molecules containing hydrogen and at least three first-row atoms (CNOF) are used to devise basis-set and extrapolation requirements for each of the eight components to maintain a given level of accuracy. Pople's concept of bond-separation reactions is implemented in an ab initio framework, providing for a complete set of high-level precomputed isodesmic corrections which can be used for any molecule for which a valence structure can be drawn. Use of these corrections is shown to lower basis-set requirements dramatically for each of the eight components of the composite model. A hierarchy of three levels is suggested for isodesmically corrected composite models which reproduce atomization energies at the reference level of theory to within 0.1 kcal/mol (A), 0.3 kcal/mol (B), and 1 kcal/mol (C). Large-scale statistical analysis shows that corrections beyond the CCSD(T) reference level of theory, including coupled-cluster theory with fully relaxed connected triple and quadruple excitations, first-order relativistic and diagonal Born-Oppenheimer corrections can normally be dealt with using a greatly simplified model that assumes thermoneutral bond-separation reactions and that reduces the estimate of these
A distributed atomic physics database and modeling system for plasma spectroscopy
International Nuclear Information System (INIS)
Nash, J.K.; Liedahl, D.; Chen, M.H.; Iglesias, C.A.; Lee, R.W.; Salter, J.M.
1995-08-01
We are undertaking to develop a set of computational capabilities which will facilitate the access, manipulation, and understanding of atomic data in calculations of x-ray spectral modeling. In this present limited description we will emphasize the objectives for this work, the design philosophy, and aspects of the atomic database, as a more complete description of this work is available. The project is referred to as the Plasma Spectroscopy Initiative; the computing environment is called PSI, or the ''PSI shell'' since the primary interface resembles a UNIX shell window. The working group consists of researchers in the fields of x-ray plasma spectroscopy, atomic physics, plasma diagnostics, line shape theory, astrophysics, and computer science. To date, our focus has been to develop the software foundations, including the atomic physics database, and to apply the existing capabilities to a range of working problems. These problems have been chosen in part to exercise the overall design and implementation of the shell. For successful implementation the final design must have great flexibility since our goal is not simply to satisfy our interests but to vide a tool of general use to the community
Spatial Distributions of Metal Atoms During Carbon SWNTs Formation: Measurements and Modelling
Cau, M.; Dorval, N.; Attal-Tretout, B.; Cochon, J. L.; Loiseau, A.; Farhat, S.; Hinkov, I.; Scott, C. D.
2004-01-01
Experiments and modelling have been undertaken to clarify the role of metal catalysts during single-wall carbon nanotube formation. For instance, we wonder whether the metal catalyst is active as an atom, a cluster, a liquid or solid nanoparticle [1]. A reactor has been developed for synthesis by continuous CO2-laser vaporisation of a carbon-nickel-cobalt target in laminar helium flow. The laser induced fluorescence technique [2] is applied for local probing of gaseous Ni, Co and CZ species throughout the hot carbon flow of the target heated up to 3500 K. A rapid depletion of C2 in contrast to the spatial extent of metal atoms is observed in the plume (Fig. 1). This asserts that C2 condenses earlier than Ni and Co atoms.[3, 4]. The depletion is even faster when catalysts are present. It may indicate that an interaction between metal atoms and carbon dimers takes place in the gas as soon as they are expelled from the target surface. Two methods of modelling are used: a spatially I-D calculation developed originally for the arc process [5], and a zero-D time dependent calculation, solving the chemical kinetics along the streamlines [6]. The latter includes Ni cluster formation. The peak of C2 density is calculated close to the target surface where the temperature is the highest. In the hot region, C; is dominant. As the carbon products move away from the target and mix with the ambient helium, they recombine into larger clusters, as demonstrated by the peak of C5 density around 1 mm. The profile of Ni-atom density compares fairly well with the measured one (Fig. 2). The early increase is due to the drop of temperature, and the final decrease beyond 6 mm results from Ni cluster formation at the eutectic temperature (approx.1600 K).
Reduced order dynamic model for polysaccharides molecule attached to an atomic force microscope
International Nuclear Information System (INIS)
Tang Deman; Li Aiqin; Attar, Peter; Dowell, Earl H.
2004-01-01
A dynamic analysis and numerical simulation has been conducted of a polysaccharides molecular structure (a ten (10) single-α-D-glucose molecule chain) connected to a moving atomic force microscope (AFM). Sinusoidal base excitation of the AFM cantilevered beam is considered. First a linearized perturbation model is constructed for the complex polysaccharides molecular structure. Then reduced order (dynamic) models based upon a proper orthogonal decomposition (POD) technique are constructed using global modes for both the linearized perturbation model and for the full nonlinear model. The agreement between the original and reduced order models (ROM/POD) is very good even when only a few global modes are included in the ROM for either the linear case or for the nonlinear case. The computational advantage of the reduced order model is clear from the results presented
Self-consistent assessment of Englert-Schwinger model on atomic properties
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.
Kinetic model of the bichromatic dark trap for atoms
Krasnov, I. V.
2017-08-01
A kinetic model of atom confinement in a bichromatic dark trap (BDT) is developed with the goal of describing its dissipative properties. The operating principle of the deep BDT is based on using the combination of multiple bichromatic cosine-Gaussian optical beams (CGBs) for creating high-potential barriers, which is described in our previous work (Krasnov 2016 Laser Phys. 26 105501). In the indicated work, particle motion in the BDT is described in terms of classical trajectories. In the present study, particle motion is analyzed by means of the Wigner function (phase-space distribution function (DF)), which allows one to properly take into account the quantum fluctuations of optical forces. Besides, we consider an improved scheme of the BDT, where CGBs create, apart from plane potential barriers, a narrow cooling layer. We find an asymptotic solution of the Fokker-Planck equation for the DF and show that the DF of particles deeply trapped in a BDT with a cooling layer is the Tsallis distribution with the effective temperature, which can be considerably lower than in a BDT without a cooling layer. Moreover, it can be adjusted by slightly changing the CGBs’ radii. We also study the effect of particle escape from the trap due to the scattering of resonant photons and show that the particle lifetime in a BDT can exceed several tens of hours when it is limited by photon scattering.
Energy Technology Data Exchange (ETDEWEB)
Meng, Qingyong, E-mail: mengqingyong@dicp.ac.cn [State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Zhongshan Road 457, 116023 Dalian (China); Meyer, Hans-Dieter, E-mail: hans-dieter.meyer@pci.uni-heidelberg.de [Theoretische Chemie, Physikalisch-Chemisches Institut, Ruprecht-Karls Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany)
2015-10-28
Molecular-surface studies are often done by assuming a corrugated, static (i.e., rigid) surface. To be able to investigate the effects that vibrations of surface atoms may have on spectra and cross sections, an expansion Hamiltonian model is proposed on the basis of the recently reported [R. Marquardt et al., J. Chem. Phys. 132, 074108 (2010)] SAP potential energy surface (PES), which was built for the CO/Cu(100) system with a rigid surface. In contrast to other molecule-surface coupling models, such as the modified surface oscillator model, the coupling between the adsorbed molecule and the surface atoms is already included in the present expansion SAP-PES model, in which a Taylor expansion around the equilibrium positions of the surface atoms is performed. To test the quality of the Taylor expansion, a direct model, that is avoiding the expansion, is also studied. The latter, however, requests that there is only one movable surface atom included. On the basis of the present expansion and direct models, the effects of a moving top copper atom (the one to which CO is bound) on the energy levels of a bound CO/Cu(100) system are studied. For this purpose, the multiconfiguration time-dependent Hartree calculations are carried out to obtain the vibrational fundamentals and overtones of the CO/Cu(100) system including a movable top copper atom. In order to interpret the results, a simple model consisting of two coupled harmonic oscillators is introduced. From these calculations, the vibrational levels of the CO/Cu(100) system as function of the frequency of the top copper atom are discussed.
Four shells atomic model to computer the counting efficiency of electron-capture nuclides
International Nuclear Information System (INIS)
Grau Malonda, A.; Fernandez Martinez, A.
1985-01-01
The present paper develops a four-shells atomic model in order to obtain the efficiency of detection in liquid scintillation courting, Mathematical expressions are given to calculate the probabilities of the 229 different atomic rearrangements so as the corresponding effective energies. This new model will permit the study of the influence of the different parameters upon the counting efficiency for nuclides of high atomic number. (Author) 7 refs
DEFF Research Database (Denmark)
Thiessen, K.M.; Andersson, Kasper Grann; Batandjieva, B.
2009-01-01
The Urban Remediation Working Group of the International Atomic Energy Agency's EMRAS (Environmental Modelling for Radiation Safety) program was organized to address issues of remediation assessment modelling for urban areas contaminated with dispersed radionuclides. The present paper describes...... the second of two modelling exercises. This exercise was based on a hypothetical dispersal of radioactivity in an urban area from a radiological dispersal device, with reference surface contamination at selected sites used as the primary input information. Modelling endpoints for the exercise included...... radionuclide concentrations and external dose rates at specified locations, contributions to the dose rates from individual surfaces, and annual and cumulative external doses to specified reference individuals. Model predictions were performed for a "no action" situation (with no remedial measures...
A Comprehensive X-Ray Absorption Model for Atomic Oxygen
Gorzyca, T.W.; Bautista, M.A.; Hasoglu, M.F.; García, J.; Gatuzz, E.; Kaastra, J.S.; Kallman, T.R.; Manson, S.T.; Mendoza, C.; Raassen, A.J.J.; de Vries, C.P.; Zatsarinny, O.
2013-01-01
An analytical formula is developed to accurately represent the photoabsorption cross section of O I for all energies of interest in X-ray spectral modeling. In the vicinity of the K edge, a Rydberg series expression is used to fit R-matrix results, including important orbital relaxation effects,
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.
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
Final technical report for DE-SC00012633 AToM (Advanced Tokamak Modeling)
Energy Technology Data Exchange (ETDEWEB)
Holland, Christopher [Univ. of California, San Diego, CA (United States); Orlov, Dmitri [Univ. of California, San Diego, CA (United States); Izzo, Valerie [Univ. of California, San Diego, CA (United States)
2018-02-05
This final report for the AToM project documents contributions from University of California, San Diego researchers over the period of 9/1/2014 – 8/31/2017. The primary focus of these efforts was on performing validation studies of core tokamak transport models using the OMFIT framework, including development of OMFIT workflow scripts. Additional work was performed to develop tools for use of the nonlinear magnetohydrodynamics code NIMROD in OMFIT, and its use in the study of runaway electron dynamics in tokamak disruptions.
Models of the atomic nucleus. Unification through a lattice of nucleons. 2. ed.
International Nuclear Information System (INIS)
Cook, Norman D.
2010-01-01
This book-and-software package supplies users with an interactive experience for nuclear visualization via a computer-graphical interface, similar in principle to the molecular visualizations already available in chemistry. Models of the Atomic Nucleus explains the nucleus in a way that makes nuclear physics as comprehensible as chemistry or cell biology. The book/software supplements virtually any of the current textbooks in nuclear physics by providing a means for 3D visual display of the diverse models of nuclear structure. For the first time, an easy-to-master software for scientific visualization of the nucleus makes this notoriously 'nonvisual' field become immediately 'visible.' After a review of the basics, the book explores and compares the competing models, and addresses how the lattice model best resolves remaining controversies. The appendix explains how to obtain the most from the software provided on extras.springer.com. This new edition has been updated completely and expanded to cover recent developments in low energy nuclear reactions (LENR), and to show how the fcc nucleon lattice explains both the asymmetric fragments produced by the fission of Uranium and the symmetric fragments produced by the fission of Palladium. The associated software to visualize the models of atomic nuclei had been rewritten and updated to include all new developments. (orig.)
Models of the atomic nucleus. Unification through a lattice of nucleons. 2. ed.
Energy Technology Data Exchange (ETDEWEB)
Cook, Norman D. [Kansai Univ., Osaka (Japan). Dept. Informatics
2010-07-01
This book-and-software package supplies users with an interactive experience for nuclear visualization via a computer-graphical interface, similar in principle to the molecular visualizations already available in chemistry. Models of the Atomic Nucleus explains the nucleus in a way that makes nuclear physics as comprehensible as chemistry or cell biology. The book/software supplements virtually any of the current textbooks in nuclear physics by providing a means for 3D visual display of the diverse models of nuclear structure. For the first time, an easy-to-master software for scientific visualization of the nucleus makes this notoriously 'nonvisual' field become immediately 'visible.' After a review of the basics, the book explores and compares the competing models, and addresses how the lattice model best resolves remaining controversies. The appendix explains how to obtain the most from the software provided on extras.springer.com. This new edition has been updated completely and expanded to cover recent developments in low energy nuclear reactions (LENR), and to show how the fcc nucleon lattice explains both the asymmetric fragments produced by the fission of Uranium and the symmetric fragments produced by the fission of Palladium. The associated software to visualize the models of atomic nuclei had been rewritten and updated to include all new developments. (orig.)
A three-level atomicity model for decentralized workflow management systems
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.
Small-polaron model of light atom diffusion
International Nuclear Information System (INIS)
Emin, D.
1977-01-01
A number of researchers have treated the diffusion of light interstitials in metals in strict analogy with the theory for the hopping diffusion of electrons in low-mobility insulators. In other words, these authors view the diffusion of light atoms as simply being an example of small-polaron hopping motion. In this paper the motion of a small polaron is introduced, and the mechanism of its motion is described. The experimental results are then succinctly presented. Next the physical assumptions implicit in the theory are compared with the situation which is believed to characterize the existence and motion of light interstitial atoms in metals. Concomitantly, the modifications of the small-polaron theory required in applying it to light atom diffusion are ennumerated
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)
Savall-Alemany, Francisco; Domènech-Blanco, Josep Lluís; Guisasola, Jenaro; Martínez-Torregrosa, Joaquín
2016-01-01
Our study sets out to identify the difficulties that high school students, teachers, and university students encounter when trying to explain atomic spectra. To do so, we identify the key concepts that any quantum model for the emission and absorption of electromagnetic radiation must include to account for the gas spectra and we then design two…
Atomic force microscopy on domains in biological model membranes
Rinia, H.A.
2001-01-01
This thesis describes the preparation and imaging of supported lipid bilayers, which can be regarded as biological modelmembranes, in the light of the formation of domains. The bilayers were prepared with either the Langmuir-Blodgett method, or with vesicle fusion. They were imaged with Atomic Force
Study of a diffusion flamelet model, with preferential diffusion effects included
Delhaye, S.; Somers, L.M.T.; Bongers, H.; Oijen, van J.A.; Goey, de L.P.H.; Dias, V.
2005-01-01
The non-premixed flamelet model of Peters [1] (model1), which does not include preferential diffusion effects is investigated. Two similar models are presented, but without the assumption of unity Lewis numbers. One of these models was derived by Peters & Pitsch [2] (model2), while the other one was
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
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.
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...
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
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.
Seldam, C.A. ten; Groot, S.R. de
1952-01-01
From Jensen's and Gombás' modification of the statistical Thomas-Fermi atom model, a theory for compressed atoms is developed by changing the boundary conditions. Internal kinetic energy and polarizability of argon are calculated as functions of pressure. At 1000 atm. an internal kinetic energy of
Modeling linear and cyclic PKS intermediates through atom replacement.
Shakya, Gaurav; Rivera, Heriberto; Lee, D John; Jaremko, Matt J; La Clair, James J; Fox, Daniel T; Haushalter, Robert W; Schaub, Andrew J; Bruegger, Joel; Barajas, Jesus F; White, Alexander R; Kaur, Parminder; Gwozdziowski, Emily R; Wong, Fiona; Tsai, Shiou-Chuan; Burkart, Michael D
2014-12-03
The mechanistic details of many polyketide synthases (PKSs) remain elusive due to the instability of transient intermediates that are not accessible via conventional methods. Here we report an atom replacement strategy that enables the rapid preparation of polyketone surrogates by selective atom replacement, thereby providing key substrate mimetics for detailed mechanistic evaluations. Polyketone mimetics are positioned on the actinorhodin acyl carrier protein (actACP) to probe the underpinnings of substrate association upon nascent chain elongation and processivity. Protein NMR is used to visualize substrate interaction with the actACP, where a tetraketide substrate is shown not to bind within the protein, while heptaketide and octaketide substrates show strong association between helix II and IV. To examine the later cyclization stages, we extended this strategy to prepare stabilized cyclic intermediates and evaluate their binding by the actACP. Elongated monocyclic mimics show much longer residence time within actACP than shortened analogs. Taken together, these observations suggest ACP-substrate association occurs both before and after ketoreductase action upon the fully elongated polyketone, indicating a key role played by the ACP within PKS timing and processivity. These atom replacement mimetics offer new tools to study protein and substrate interactions and are applicable to a wide variety of PKSs.
Molecular dynamics modeling of bonding two materials by atomic scale friction stir welding
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.
Prather, M. J.; Flynn, C.; Wennberg, P. O.; Kim, M. J.; Ryerson, T. B.; Hanisco, T. F.; Diskin, G. S.; Daube, B. C.; Commane, R.; McKain, K.; Apel, E. C.; Blake, N. J.; Blake, D. R.; Elkins, J. W.; Hall, S.; Steenrod, S.; Strahan, S. E.; Lamarque, J. F.; Fiore, A. M.; Horowitz, L. W.; Murray, L. T.; Mao, J.; Shindell, D. T.; Wofsy, S. C.
2017-12-01
The NASA Atmospheric Tomography Mission (ATom) is building a photochemical climatology of the remote troposphere based on objective sampling and profiling transects over the Pacific and Atlantic Oceans. These statistics provide direct tests of chemistry-climate models. The choice of species focuses on those controlling primary reactivity (a.k.a. oxidative state) of the troposphere, specifically chemical tendencies of O3 and CH4. These key species include, inter alia, O3, CH4, CO, C2H6, other alkanes, alkenes, aromatics, NOx, HNO3, HO2NO2, PAN, other organic nitrates, H2O, HCHO, H2O2, CH3OOH. Three of the four ATom deployments are now complete, and data from the first two (ATom-1 & -2) have been released as of this talk (see espoarchive.nasa.gov/archive/browse/atom). The statistical distributions of key species are presented as 1D and 2D probability densities (PDs) and we focus here on the tropical and mid-latitude regions of the Pacific during ATom-1 (Aug) and -2 (Feb). PDs are computed from ATom observations and 6 global chemistry models over the tropospheric depth (0-12 km) and longitudinal extent of the observations. All data are weighted to achieve equal mass-weighting by latitude regimes to account for spatial sampling biases. The models are used to calculate the reactivity in each ATom air parcel. Reweighting parcels with loss of CH4 or production of O3, for example, allows us to identify which air parcels are most influential, including assessment of the importance of fine pollution layers in the most remote troposphere. Another photochemical climatology developed from ATom, and used to test models, includes the effect of clouds on photolysis rates. The PDs and reactivity-weighted PDs reveal important seasonal differences and similarities between the two campaigns and also show which species may be most important in controlling reactivities. They clearly identify some very specific failings in the modeled climatologies and help us evaluate the chemical
Santhanam, K S V; Chen, Xu; Gupta, S
2014-04-01
Ab initio studies of ferromagnetic atom interacting with carbon nanotubes have been reported in the literature that predict when the interaction is strong, a higher hybridization with confinement effect will result in spin polarization in the ferromagnetic atom. The spin polarization effect on the thermal oxidation to form its oxide is modeled here for the ferromagnetic atom and its alloy, as the above studies predict the 4s electrons are polarized in the atom. The four models developed here provide a pathway for distinguishing the type of interaction that exists in the real system. The extent of spin polarization in the ferromagnetic atom has been examined by varying the amount of carbon nanotubes in the composites in the thermogravimetric experiments. In this study we report the experimental results on the CoNi alloy which appears to show selective spin polarization. The products of the thermal oxidation has been analyzed by Fourier Transform Infrared Spectroscopy.
HELIOS-CR - A 1-D radiation-magnetohydrodynamics code with inline atomic kinetics modeling
International Nuclear Information System (INIS)
MacFarlane, J.J.; Golovkin, I.E.; Woodruff, P.R.
2006-01-01
HELIOS-CR is a user-oriented 1D radiation-magnetohydrodynamics code to simulate the dynamic evolution of laser-produced plasmas and z-pinch plasmas. It includes an in-line collisional-radiative (CR) model for computing non-LTE atomic level populations at each time step of the hydrodynamics simulation. HELIOS-CR has been designed for ease of use, and is well-suited for experimentalists, as well as graduate and undergraduate student researchers. The energy equations employed include models for laser energy deposition, radiation from external sources, and high-current discharges. Radiative transport can be calculated using either a multi-frequency flux-limited diffusion model, or a multi-frequency, multi-angle short characteristics model. HELIOS-CR supports the use of SESAME equation of state (EOS) tables, PROPACEOS EOS/multi-group opacity data tables, and non-LTE plasma properties computed using the inline CR modeling. Time-, space-, and frequency-dependent results from HELIOS-CR calculations are readily displayed with the HydroPLOT graphics tool. In addition, the results of HELIOS simulations can be post-processed using the SPECT3D Imaging and Spectral Analysis Suite to generate images and spectra that can be directly compared with experimental measurements. The HELIOS-CR package runs on Windows, Linux, and Mac OSX platforms, and includes online documentation. We will discuss the major features of HELIOS-CR, and present example results from simulations
Present status on atomic and molecular data relevant to fusion plasma diagnostics and modeling
International Nuclear Information System (INIS)
Tawara, H.
1997-01-01
This issue is the collection of the paper presented status on atomic and molecular data relevant to fusion plasma diagnostics and modeling. The 10 of the presented papers are indexed individually. (J.P.N.)
Modeling hydrogen storage in boron-substituted graphene decorated with potassium metal atoms
CSIR Research Space (South Africa)
Tokarev, A
2015-03-01
Full Text Available Boron-substituted graphene decorated with potassium metal atoms was considered as a novel material for hydrogen storage. Density functional theory calculations were used to model key properties of the material, such as geometry, hydrogen packing...
Optical-potential model for electron-atom scattering
International Nuclear Information System (INIS)
Callaway, J.; Oza, D.H.
1985-01-01
It is proposed that the addition of a matrix optical potential to a close-coupling calculation should lead to improved results in studies of electron-atom scattering. This procedure is described with use of a pseudostate expansion to evaluate the optical potential. The integro-differential equations are solved by a linear-algebraic method. As a test case, applications are made to electron-hydrogen scattering, and the results are compared with those obtained by other calculational procedures, and with experiment
Dynamics of atom-field entanglement for Tavis-Cummings models
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.
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.
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.
BioModels: expanding horizons to include more modelling approaches and formats.
Glont, Mihai; Nguyen, Tung V N; Graesslin, Martin; Hälke, Robert; Ali, Raza; Schramm, Jochen; Wimalaratne, Sarala M; Kothamachu, Varun B; Rodriguez, Nicolas; Swat, Maciej J; Eils, Jurgen; Eils, Roland; Laibe, Camille; Malik-Sheriff, Rahuman S; Chelliah, Vijayalakshmi; Le Novère, Nicolas; Hermjakob, Henning
2018-01-04
BioModels serves as a central repository of mathematical models representing biological processes. It offers a platform to make mathematical models easily shareable across the systems modelling community, thereby supporting model reuse. To facilitate hosting a broader range of model formats derived from diverse modelling approaches and tools, a new infrastructure for BioModels has been developed that is available at http://www.ebi.ac.uk/biomodels. This new system allows submitting and sharing of a wide range of models with improved support for formats other than SBML. It also offers a version-control backed environment in which authors and curators can work collaboratively to curate models. This article summarises the features available in the current system and discusses the potential benefit they offer to the users over the previous system. In summary, the new portal broadens the scope of models accepted in BioModels and supports collaborative model curation which is crucial for model reproducibility and sharing. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.
Exploring the anisotropic Kondo model in and out of equilibrium with alkaline-earth atoms
Kanász-Nagy, Márton; Ashida, Yuto; Shi, Tao; Moca, Cǎtǎlin Paşcu; Ikeda, Tatsuhiko N.; Fölling, Simon; Cirac, J. Ignacio; Zaránd, Gergely; Demler, Eugene A.
2018-04-01
We propose a scheme to realize the Kondo model with tunable anisotropy using alkaline-earth atoms in an optical lattice. The new feature of our setup is Floquet engineering of interactions using time-dependent Zeeman shifts, that can be realized either using state-dependent optical Stark shifts or magnetic fields. The properties of the resulting Kondo model strongly depend on the anisotropy of the ferromagnetic interactions. In particular, easy-plane couplings give rise to Kondo singlet formation even though microscopic interactions are all ferromagnetic. We discuss both equilibrium and dynamical properties of the system that can be measured with ultracold atoms, including the impurity spin susceptibility, the impurity spin relaxation rate, as well as the equilibrium and dynamical spin correlations between the impurity and the ferromagnetic bath atoms. We analyze the nonequilibrium time evolution of the system using a variational non-Gaussian approach, which allows us to explore coherent dynamics over both short and long timescales, as set by the bandwidth and the Kondo singlet formation, respectively. In the quench-type experiments, when the Kondo interaction is suddenly switched on, we find that real-time dynamics shows crossovers reminiscent of poor man's renormalization group flow used to describe equilibrium systems. For bare easy-plane ferromagnetic couplings, this allows us to follow the formation of the Kondo screening cloud as the dynamics crosses over from ferromagnetic to antiferromagnetic behavior. On the other side of the phase diagram, our scheme makes it possible to measure quantum corrections to the well-known Korringa law describing the temperature dependence of the impurity spin relaxation rate. Theoretical results discussed in our paper can be measured using currently available experimental techniques.
Cantrell, John H., Jr.; Cantrell, Sean A.
2008-01-01
A comprehensive analytical model of the interaction of the cantilever tip of the atomic force microscope (AFM) with the sample surface is developed that accounts for the nonlinearity of the tip-surface interaction force. The interaction is modeled as a nonlinear spring coupled at opposite ends to linear springs representing cantilever and sample surface oscillators. The model leads to a pair of coupled nonlinear differential equations that are solved analytically using a standard iteration procedure. Solutions are obtained for the phase and amplitude signals generated by various acoustic-atomic force microscope (A-AFM) techniques including force modulation microscopy, atomic force acoustic microscopy, ultrasonic force microscopy, heterodyne force microscopy, resonant difference-frequency atomic force ultrasonic microscopy (RDF-AFUM), and the commonly used intermittent contact mode (TappingMode) generally available on AFMs. The solutions are used to obtain a quantitative measure of image contrast resulting from variations in the Young modulus of the sample for the amplitude and phase images generated by the A-AFM techniques. Application of the model to RDF-AFUM and intermittent soft contact phase images of LaRC-cp2 polyimide polymer is discussed. The model predicts variations in the Young modulus of the material of 24 percent from the RDF-AFUM image and 18 percent from the intermittent soft contact image. Both predictions are in good agreement with the literature value of 21 percent obtained from independent, macroscopic measurements of sheet polymer material.
Properties of model atomic free-standing thin films.
Shi, Zane; Debenedetti, Pablo G; Stillinger, Frank H
2011-03-21
We present a computational study of the thermodynamic, dynamic, and structural properties of free-standing thin films, investigated via molecular dynamics simulation of a glass-forming binary Lennard-Jones mixture. An energy landscape analysis is also performed to study glassy states. At equilibrium, species segregation occurs, with the smaller minority component preferentially excluded from the surface. The film's interior density and interface width depend solely on temperature and not the initialization density. The atoms at the surface of the film have a higher lateral diffusivity when compared to the interior. The average difference between the equilibrium and inherent structure energies assigned to individual particles, as a function of the distance from the center of the film, increases near the surface. A minimum of this difference occurs in the region just under the liquid-vapor interface. This suggests that the surface atoms are able to sample the underlying energy landscape more effectively than those in the interior, and we suggest a possible relationship of this observation to the recently reported formation of stable glasses by vapor phase deposition.
Energy Technology Data Exchange (ETDEWEB)
Bergami, L.; Gaunaa, M.
2012-02-15
The report presents the ATEFlap aerodynamic model, which computes the unsteady lift, drag and moment on a 2D airfoil section equipped with Adaptive Trailing Edge Flap. The model captures the unsteady response related to the effects of the vorticity shed into the wake, and the dynamics of flow separation a thin-airfoil potential flow model is merged with a dynamic stall model of the Beddoes-Leishmann type. The inputs required by the model are steady data for lift, drag, and moment coefficients as function of angle of attack and flap deflection. Further steady data used by the Beddoes- Leishmann dynamic stall model are computed in an external preprocessor application, which gives the user the possibility to verify, and eventually correct, the steady data passed to the aerodynamic model. The ATEFlap aerodynamic model is integrated in the aeroelastic simulation tool HAWC2, thus al- lowing to simulate the response of a wind turbine with trailing edge flaps on the rotor. The algorithms used by the preprocessor, and by aerodynamic model are presented, and modifications to previous implementations of the aerodynamic model are briefly discussed. The performance and the validity of the model are verified by comparing the dynamic response computed by the ATEFlap with solutions from CFD simulations. (Author)
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)
Application of atomic force microscopy to the study of natural and model soil particles.
Cheng, S; Bryant, R; Doerr, S H; Rhodri Williams, P; Wright, C J
2008-09-01
The structure and surface chemistry of soil particles has extensive impact on many bulk scale properties and processes of soil systems and consequently the environments that they support. There are a number of physiochemical mechanisms that operate at the nanoscale which affect the soil's capability to maintain native vegetation and crops; this includes soil hydrophobicity and the soil's capacity to hold water and nutrients. The present study used atomic force microscopy in a novel approach to provide unique insight into the nanoscale properties of natural soil particles that control the physiochemical interaction of material within the soil column. There have been few atomic force microscopy studies of soil, perhaps a reflection of the heterogeneous nature of the system. The present study adopted an imaging and force measurement research strategy that accounted for the heterogeneity and used model systems to aid interpretation. The surface roughness of natural soil particles increased with depth in the soil column a consequence of the attachment of organic material within the crevices of the soil particles. The roughness root mean square calculated from ten 25 microm(2) images for five different soil particles from a Netherlands soil was 53.0 nm, 68.0 nm, 92.2 nm and 106.4 nm for the respective soil depths of 0-10 cm, 10-20 cm, 20-30 cm and 30-40 cm. A novel analysis method of atomic force microscopy phase images based on phase angle distribution across a surface was used to interpret the nanoscale distribution of organic material attached to natural and model soil particles. Phase angle distributions obtained from phase images of model surfaces were found to be bimodal, indicating multiple layers of material, which changed with the concentration of adsorbed humic acid. Phase angle distributions obtained from phase images of natural soil particles indicated a trend of decreasing surface coverage with increasing depth in the soil column. This was consistent with
Kołowrocki, Krzysztof; Kuligowska, Ewa; Soszyńska-Budny, Joanna
2017-01-01
The paper presents an integrated general model of complex technical system, linking its multistate safety model and the model of its operation process including operating environment threats and considering variable at different operation states its safety structures and its components safety parameters. Under the assumption that the system has exponential safety function, the safety characteristics of the port oil piping transportation system are determined.
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.
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.)
International Nuclear Information System (INIS)
Thiessen, K.M.; Andersson, K.G.; Batandjieva, B.; Cheng, J.-J.; Hwang, W.T.; Kaiser, J.C.; Kamboj, S.; Steiner, M.; Tomas, J.; Trifunovic, D.; Yu, C.
2009-01-01
The Urban Remediation Working Group of the International Atomic Energy Agency's EMRAS (Environmental Modelling for Radiation Safety) program was organized to address issues of remediation assessment modelling for urban areas contaminated with dispersed radionuclides. The present paper describes the second of two modelling exercises. This exercise was based on a hypothetical dispersal of radioactivity in an urban area from a radiological dispersal device, with reference surface contamination at selected sites used as the primary input information. Modelling endpoints for the exercise included radionuclide concentrations and external dose rates at specified locations, contributions to the dose rates from individual surfaces, and annual and cumulative external doses to specified reference individuals. Model predictions were performed for a 'no action' situation (with no remedial measures) and for selected countermeasures. The exercise provided an opportunity for comparison of three modelling approaches, as well as a comparison of the predicted effectiveness of various countermeasures in terms of their short-term and long-term effects on predicted doses to humans.
International Nuclear Information System (INIS)
Mueller, A.; Wickart, M.; Van Nieuwkoop, R.
2001-01-01
This article is a short version of the ENET number 210359. This report for the Swiss Federal Office of Energy (SFOE) presents the results of a study made to assess the economic consequences of two models for the opting out of nuclear energy in Switzerland, as proposed in two popular initiatives. The 'Strom ohne Atom' (electricity without atomic power) initiative calls for the shutting down of the existing nuclear power stations and the 'Moratorium Plus' initiative calls for a stop on the building of new atomic power stations for 10 years. The method used for assessing the costs and benefits resulting if the initiatives were accepted in a public vote is described. Basic assumptions made on further factors concerning the electricity and energy markets are discussed. Results of analyses made for various scenarios with respect to CO 2 emissions are presented and include discussions on risk costs, effects on employment and welfare aspects
International Nuclear Information System (INIS)
Mueller, A.; Wickart, M.; Van Nieuwkoop, R.
2001-01-01
This report for the Swiss Federal Office of Energy (SFOE) presents the results of a study made to assess the economic consequences of two models for the opting out of nuclear energy in Switzerland, as proposed in two popular initiatives. The 'Strom ohne Atom' (electricity without atomic power) initiative calls for the shutting down of the existing nuclear power stations and the 'Moratorium Plus' initiative calls for a stop on the building of new atomic power stations for 10 years. The method used for assessing the costs and benefits resulting if the initiatives were accepted in a public vote is described. Basic assumptions made on further factors concerning the electricity and energy markets are discussed. Results of analyses made for various scenarios with respect to CO 2 emissions are presented and include discussions on risk costs, effects on employment and welfare aspects
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
Studying the Consistency between and within the Student Mental Models for Atomic Structure
Zarkadis, Nikolaos; Papageorgiou, George; Stamovlasis, Dimitrios
2017-01-01
Science education research has revealed a number of student mental models for atomic structure, among which, the one based on Bohr's model seems to be the most dominant. The aim of the current study is to investigate the coherence of these models when students apply them for the explanation of a variety of situations. For this purpose, a set of…
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.)
DFT Modeling of Cross-Linked Polyethylene: Role of Gold Atoms and Dispersion Interactions.
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.
Ward, Logan; Liu, Ruoqian; Krishna, Amar; Hegde, Vinay I.; Agrawal, Ankit; Choudhary, Alok; Wolverton, Chris
2017-07-01
While high-throughput density functional theory (DFT) has become a prevalent tool for materials discovery, it is limited by the relatively large computational cost. In this paper, we explore using DFT data from high-throughput calculations to create faster, surrogate models with machine learning (ML) that can be used to guide new searches. Our method works by using decision tree models to map DFT-calculated formation enthalpies to a set of attributes consisting of two distinct types: (i) composition-dependent attributes of elemental properties (as have been used in previous ML models of DFT formation energies), combined with (ii) attributes derived from the Voronoi tessellation of the compound's crystal structure. The ML models created using this method have half the cross-validation error and similar training and evaluation speeds to models created with the Coulomb matrix and partial radial distribution function methods. For a dataset of 435 000 formation energies taken from the Open Quantum Materials Database (OQMD), our model achieves a mean absolute error of 80 meV/atom in cross validation, which is lower than the approximate error between DFT-computed and experimentally measured formation enthalpies and below 15% of the mean absolute deviation of the training set. We also demonstrate that our method can accurately estimate the formation energy of materials outside of the training set and be used to identify materials with especially large formation enthalpies. We propose that our models can be used to accelerate the discovery of new materials by identifying the most promising materials to study with DFT at little additional computational cost.
Hydrogen ADPs with Cu Kα data? Invariom and Hirshfeld atom modelling of fluconazole.
Orben, Claudia M; Dittrich, Birger
2014-06-01
For the structure of fluconazole [systematic name: 2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol] monohydrate, C13H12F2N6O·H2O, a case study on different model refinements is reported, based on single-crystal X-ray diffraction data measured at 100 K with Cu Kα radiation to a resolution of sin θ/λ of 0.6 Å(-1). The structure, anisotropic displacement parameters (ADPs) and figures of merit from the independent atom model are compared to `invariom' and `Hirshfeld atom' refinements. Changing from a spherical to an aspherical atom model lowers the figures of merit and improves both the accuracy and the precision of the geometrical parameters. Differences between results from the two aspherical-atom refinements are small. However, a refinement of ADPs for H atoms is only possible with the Hirshfeld atom density model. It gives meaningful results even at a resolution of 0.6 Å(-1), but requires good low-order data.
Atomic scale simulations for improved CRUD and fuel performance modeling
Energy Technology Data Exchange (ETDEWEB)
Andersson, Anders David Ragnar [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Cooper, Michael William Donald [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
2017-01-06
A more mechanistic description of fuel performance codes can be achieved by deriving models and parameters from atomistic scale simulations rather than fitting models empirically to experimental data. The same argument applies to modeling deposition of corrosion products on fuel rods (CRUD). Here are some results from publications in 2016 carried out using the CASL allocation at LANL.
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...
Li, Xianfeng; Murthy, N. Sanjeeva; Becker, Matthew L.; Latour, Robert A.
2016-01-01
A multiscale modeling approach is presented for the efficient construction of an equilibrated all-atom model of a cross-linked poly(ethylene glycol) (PEG)-based hydrogel using the all-atom polymer consistent force field (PCFF). The final equilibrated all-atom model was built with a systematic simulation toolset consisting of three consecutive parts: (1) building a global cross-linked PEG-chain network at experimentally determined cross-link density using an on-lattice Monte Carlo method based on the bond fluctuation model, (2) recovering the local molecular structure of the network by transitioning from the lattice model to an off-lattice coarse-grained (CG) model parameterized from PCFF, followed by equilibration using high performance molecular dynamics methods, and (3) recovering the atomistic structure of the network by reverse mapping from the equilibrated CG structure, hydrating the structure with explicitly represented water, followed by final equilibration using PCFF parameterization. The developed three-stage modeling approach has application to a wide range of other complex macromolecular hydrogel systems, including the integration of peptide, protein, and/or drug molecules as side-chains within the hydrogel network for the incorporation of bioactivity for tissue engineering, regenerative medicine, and drug delivery applications. PMID:27013229
An atomic-scale model of fcc crystal-growth
Energy Technology Data Exchange (ETDEWEB)
Waal, B.W. van de (Technische Hogeschool Twente, Enschede (Netherlands). Dept. of Physics)
1991-01-01
Nearly perfect fcc growth may be simulated by the application of a simple growth-algorithm - only sites that are at least 4-coordinated are occupied - to a selected seed. The seed is a 22-atom cluster, being the smallest close-packed structure with two crossing stacking-faults. The stacking-faults produce active surface-sites, that can not be exhausted by occupation; they are arranged in non-vanishing steps, similar to those produced by screw-dislocations. The algorithm prevents further stacking-faults, and ensures ABC-stacking of close-packed (111)-layers, characteristic of the fcc structure. The same algorithm would not produce further growth of perfect fcc clusters or of Mackay icosahedra. It is proposed that the ability to grow fast under near-equilibrium conditions is a better criterion to select clusters as precursors of the bulk-structure than their cohesive energy. The crystal structure problem of the rare gases - why fcc, not hcp - is discussed in connection with the apparent impossibility to simulate hcp growth by an analogous procedure. (orig.).
Atomic Force Microscopy Based Nanorobotics Modelling, Simulation, Setup Building and Experiments
Xie, Hui; Régnier, Stéphane; Sitti, Metin
2012-01-01
The atomic force microscope (AFM) has been successfully used to perform nanorobotic manipulation operations on nanoscale entities such as particles, nanotubes, nanowires, nanocrystals, and DNA since 1990s. There have been many progress on modeling, imaging, teleoperated or automated control, human-machine interfacing, instrumentation, and applications of AFM based nanorobotic manipulation systems in literature. This book aims to include all of such state-of-the-art progress in an organized, structured, and detailed manner as a reference book and also potentially a textbook in nanorobotics and any other nanoscale dynamics, systems and controls related research and education. Clearly written and well-organized, this text introduces designs and prototypes of the nanorobotic systems in detail with innovative principles of three-dimensional manipulation force microscopy and parallel imaging/manipulation force microscopy.
Mathematical model of thyristor inverter including a series-parallel resonant circuit
Luft, M.; Szychta, E.
2008-01-01
The article presents a mathematical model of thyristor inverter including a series-parallel resonant circuit with the aid of state variable method. Maple procedures are used to compute current and voltage waveforms in the inverter.
Mathematical Model of Thyristor Inverter Including a Series-parallel Resonant Circuit
Miroslaw Luft; Elzbieta Szychta
2008-01-01
The article presents a mathematical model of thyristor inverter including a series-parallel resonant circuit with theaid of state variable method. Maple procedures are used to compute current and voltage waveforms in the inverter.
Mathematical Model of Thyristor Inverter Including a Series-parallel Resonant Circuit
Directory of Open Access Journals (Sweden)
Miroslaw Luft
2008-01-01
Full Text Available The article presents a mathematical model of thyristor inverter including a series-parallel resonant circuit with theaid of state variable method. Maple procedures are used to compute current and voltage waveforms in the inverter.
National Research Council Canada - National Science Library
Boettner, Daisie
2001-01-01
.... This study develops models for a stand-alone Proton Exchange Membrane (PEM) fuel cell stack, a direct-hydrogen fuel cell system including auxiliaries, and a methanol reforming fuel cell system for integration into a vehicle performance simulator...
Model Development for Atomic Force Microscope Stage Mechanisms
National Research Council Canada - National Science Library
Smith, Ralph C; Hatch, Andrew G; De, Tathagata; Salapaka, Murti V; Raye, Julie K; del Rosario, Ricardo C
2005-01-01
In this paper, we develop nonlinear constitutive equations and resulting system models quantifying the nonlinear and hysteretic field-displacement relations inherent to lead zirconate titanate (PZT...
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.
Atmosphere-soil-vegetation model including CO2 exchange processes: SOLVEG2
International Nuclear Information System (INIS)
Nagai, Haruyasu
2004-11-01
A new atmosphere-soil-vegetation model named SOLVEG2 (SOLVEG version 2) was developed to study the heat, water, and CO 2 exchanges between the atmosphere and land-surface. The model consists of one-dimensional multilayer sub-models for the atmosphere, soil, and vegetation. It also includes sophisticated processes for solar and long-wave radiation transmission in vegetation canopy and CO 2 exchanges among the atmosphere, soil, and vegetation. Although the model usually simulates only vertical variation of variables in the surface-layer atmosphere, soil, and vegetation canopy by using meteorological data as top boundary conditions, it can be used by coupling with a three-dimensional atmosphere model. In this paper, details of SOLVEG2, which includes the function of coupling with atmosphere model MM5, are described. (author)
Modeling of the Direct Current Generator Including the Magnetic Saturation and Temperature Effects
Directory of Open Access Journals (Sweden)
Alfonso J. Mercado-Samur
2013-11-01
Full Text Available In this paper the inclusion of temperature effect on the field resistance on the direct current generator model DC1A, which is valid to stability studies is proposed. First, the linear generator model is presented, after the effect of magnetic saturation and the change in the resistance value due to temperature produced by the field current are included. The comparison of experimental results and model simulations to validate the model is used. A direct current generator model which is a better representation of the generator is obtained. Visual comparison between simulations and experimental results shows the success of the proposed model, because it presents the lowest error of the compared models. The accuracy of the proposed model is observed via Modified Normalized Sum of Squared Errors index equal to 3.8979%.
Enhanced UWB Radio Channel Model for Short-Range Communication Scenarios Including User Dynamics
DEFF Research Database (Denmark)
Kovacs, Istvan Zsolt; Nguyen, Tuan Hung; Eggers, Patrick Claus F.
2005-01-01
channel model represents an enhancement of the existing IEEE 802.15.3a/4a PAN channel model, where antenna and user-proximity effects are not included. Our investigations showed that significant variations of the received wideband power and time-delay signal clustering are possible due the human body...
Lavrikov, SV; Mikenina, OA; Revuzhenko, AF
2018-03-01
A model of elastic body, including local curvature of elementary volume, is matched with a nonlocal model with a linear structural parameter in the differential approximation. The problem on deformation of rock mass around a circular cross section tunnel is solved numerically. The contours of the calculated stresses are plotted. It is shown that inclusion of local bends in the model results in expansion of influence zone of the tunnel and reduces stress concentration factor at the tunnel boundary.
Directory of Open Access Journals (Sweden)
Kołowrocki Krzysztof
2017-06-01
Full Text Available The paper presents an integrated general model of complex technical system, linking its multistate safety model and the model of its operation process including operating environment threats and considering variable at different operation states its safety structures and its components safety parameters. Under the assumption that the system has exponential safety function, the safety characteristics of the port oil piping transportation system are determined.
A theoretical-electron-density databank using a model of real and virtual spherical atoms.
Nassour, Ayoub; Domagala, Slawomir; Guillot, Benoit; Leduc, Theo; Lecomte, Claude; Jelsch, Christian
2017-08-01
A database describing the electron density of common chemical groups using combinations of real and virtual spherical atoms is proposed, as an alternative to the multipolar atom modelling of the molecular charge density. Theoretical structure factors were computed from periodic density functional theory calculations on 38 crystal structures of small molecules and the charge density was subsequently refined using a density model based on real spherical atoms and additional dummy charges on the covalent bonds and on electron lone-pair sites. The electron-density parameters of real and dummy atoms present in a similar chemical environment were averaged on all the molecules studied to build a database of transferable spherical atoms. Compared with the now-popular databases of transferable multipolar parameters, the spherical charge modelling needs fewer parameters to describe the molecular electron density and can be more easily incorporated in molecular modelling software for the computation of electrostatic properties. The construction method of the database is described. In order to analyse to what extent this modelling method can be used to derive meaningful molecular properties, it has been applied to the urea molecule and to biotin/streptavidin, a protein/ligand complex.
Including model uncertainty in the model predictive control with output feedback
Directory of Open Access Journals (Sweden)
Rodrigues M.A.
2002-01-01
Full Text Available This paper addresses the development of an efficient numerical output feedback robust model predictive controller for open-loop stable systems. Stability of the closed loop is guaranteed by using an infinite horizon predictive controller and a stable state observer. The performance and the computational burden of this approach are compared to a robust predictive controller from the literature. The case used for this study is based on an industrial gasoline debutanizer column.
A constitutive model for the forces of a magnetic bearing including eddy currents
Taylor, D. L.; Hebbale, K. V.
1993-01-01
A multiple magnet bearing can be developed from N individual electromagnets. The constitutive relationships for a single magnet in such a bearing is presented. Analytical expressions are developed for a magnet with poles arranged circumferencially. Maxwell's field equations are used so the model easily includes the effects of induced eddy currents due to the rotation of the journal. Eddy currents must be included in any dynamic model because they are the only speed dependent parameter and may lead to a critical speed for the bearing. The model is applicable to bearings using attraction or repulsion.
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.
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
A comparison of two atomic models for the radiative properties of dense hot low Z plasmas
International Nuclear Information System (INIS)
Minguez, E.; Sauvan, P.; Gil, J.M.; Rodriguez, R.; Rubiano, J.G.; Florido, R.; Martel, P.; Angelo, P.; Schott, R.; Philippe, F.; Leboucher-Dalimier, E.; Mancini, R.
2003-01-01
In this work, two different atomic models (ANALOP based on parametric potentials and IDEFIX based on the dicenter model) are used to calculate the opacities for bound-bound transitions in hot dense, low Z plasmas, and the results are compared to each other. In addition, the ANALOP code has been used to compute free-bound cross sections for hydrogen-like ions
COUPLED ATOMIZATION AND SPRAY MODELLING IN THE SPRAY FORMING PROCESS USING OPENFOAM
DEFF Research Database (Denmark)
Gjesing, Rasmus; Hattel, Jesper Henri; Fritsching, Udo
2009-01-01
The paper presents a numerical model capable of simulating the atomization, break-up and in-flight spray phenomena in the spray forming process. The model is developed and implemented in the freeware code openFOAM. The focus is on studying the coupling effect of the melt break-up phenomena...
International Nuclear Information System (INIS)
Sitprasert, Chatcharin; Dechaumphai, Pramote; Juntasaro, Varangrat
2009-01-01
The interfacial layer of nanoparticles has been recently shown to have an effect on the thermal conductivity of nanofluids. There is, however, still no thermal conductivity model that includes the effects of temperature and nanoparticle size variations on the thickness and consequently on the thermal conductivity of the interfacial layer. In the present work, the stationary model developed by Leong et al. (J Nanopart Res 8:245-254, 2006) is initially modified to include the thermal dispersion effect due to the Brownian motion of nanoparticles. This model is called the 'Leong et al.'s dynamic model'. However, the Leong et al.'s dynamic model over-predicts the thermal conductivity of nanofluids in the case of the flowing fluid. This suggests that the enhancement in the thermal conductivity of the flowing nanofluids due to the increase in temperature does not come from the thermal dispersion effect. It is more likely that the enhancement in heat transfer of the flowing nanofluids comes from the temperature-dependent interfacial layer effect. Therefore, the Leong et al.'s stationary model is again modified to include the effect of temperature variation on the thermal conductivity of the interfacial layer for different sizes of nanoparticles. This present model is then evaluated and compared with the other thermal conductivity models for the turbulent convective heat transfer in nanofluids along a uniformly heated tube. The results show that the present model is more general than the other models in the sense that it can predict both the temperature and the volume fraction dependence of the thermal conductivity of nanofluids for both non-flowing and flowing fluids. Also, it is found to be more accurate than the other models due to the inclusion of the effect of the temperature-dependent interfacial layer. In conclusion, the present model can accurately predict the changes in thermal conductivity of nanofluids due to the changes in volume fraction and temperature for
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/
Galilean invariance in the exponential model of atomic collisions
International Nuclear Information System (INIS)
del Pozo, A.; Riera, A.; Yaez, M.
1986-01-01
Using the X/sup n/ + (1s 2 )+He/sup 2+/ colliding systems as specific examples, we study the origin dependence of results in the application of the two-state exponential model, and we show the relevance of polarization effects in that study. Our analysis shows that polarization effects of the He + (1s) orbital due to interaction with X/sup (//sup n//sup +1)+/ ion in the exit channel yield a very small contribution to the energy difference and render the dynamical coupling so strongly origin dependent that it invalidates the basic premises of the model. Further study, incorporating translation factors in the formalism, is needed
Pseudo potentials and model potentials in atomic collisions
International Nuclear Information System (INIS)
Reyes, O.; Jouin, H.; Fuentealba, P.
1988-01-01
In this work, it is discussed the main differences between the use of pseudo-potentials and model potentials in collision problems . It is shown the potential energy curves for distinct systems obtained with both kinds of potentials. (A.C.A.S.) [pt
International Nuclear Information System (INIS)
Obe, Emeka S.; Binder, A.
2011-01-01
A detailed model in direct-phase variables of a synchronous reluctance motor operating at mains voltage and frequency is presented. The model includes the stator and rotor slot openings, the actual winding layout and the reluctance rotor geometry. Hence, all mmf and permeance harmonics are taken into account. It is seen that non-negligible harmonics introduced by slots are present in the inductances computed by the winding function procedure. These harmonics are usually ignored in d-q models. The machine performance is simulated in the stator reference frame to depict the difference between this new direct-phase model including all harmonics and the conventional rotor reference frame d-q model. Saturation is included by using a polynomial fitting the variation of d-axis inductance with stator current obtained by finite-element software FEMAG DC (registered) . The detailed phase-variable model can yield torque pulsations comparable to those obtained from finite elements while the d-q model cannot.
Galilean invariance in the exponential model of atomic collisions
Energy Technology Data Exchange (ETDEWEB)
del Pozo, A.; Riera, A.; Yaez, M.
1986-11-01
Using the X/sup n//sup +/(1s/sup 2/)+He/sup 2+/ colliding systems as specific examples, we study the origin dependence of results in the application of the two-state exponential model, and we show the relevance of polarization effects in that study. Our analysis shows that polarization effects of the He/sup +/(1s) orbital due to interaction with X/sup (//sup n//sup +1)+/ ion in the exit channel yield a very small contribution to the energy difference and render the dynamical coupling so strongly origin dependent that it invalidates the basic premises of the model. Further study, incorporating translation factors in the formalism, is needed.
Zhou, Chong-Wen; Simmie, John M; Somers, Kieran P; Goldsmith, C Franklin; Curran, Henry J
2017-03-09
Hydrogen atom abstraction from allylic C-H bonds by molecular oxygen plays a very important role in determining the reactivity of fuel molecules having allylic hydrogen atoms. Rate constants for hydrogen atom abstraction by molecular oxygen from molecules with allylic sites have been calculated. A series of molecules with primary, secondary, tertiary, and super secondary allylic hydrogen atoms of alkene, furan, and alkylbenzene families are taken into consideration. Those molecules include propene, 2-butene, isobutene, 2-methylfuran, and toluene containing the primary allylic hydrogen atom; 1-butene, 1-pentene, 2-ethylfuran, ethylbenzene, and n-propylbenzene containing the secondary allylic hydrogen atom; 3-methyl-1-butene, 2-isopropylfuran, and isopropylbenzene containing tertiary allylic hydrogen atom; and 1-4-pentadiene containing super allylic secondary hydrogen atoms. The M06-2X/6-311++G(d,p) level of theory was used to optimize the geometries of all of the reactants, transition states, products and also the hinder rotation treatments for lower frequency modes. The G4 level of theory was used to calculate the electronic single point energies for those species to determine the 0 K barriers to reaction. Conventional transition state theory with Eckart tunnelling corrections was used to calculate the rate constants. The comparison between our calculated rate constants with the available experimental results from the literature shows good agreement for the reactions of propene and isobutene with molecular oxygen. The rate constant for toluene with O 2 is about an order magnitude slower than that experimentally derived from a comprehensive model proposed by Oehlschlaeger and coauthors. The results clearly indicate the need for a more detailed investigation of the combustion kinetics of toluene oxidation and its key pyrolysis and oxidation intermediates. Despite this, our computed barriers and rate constants retain an important internal consistency. Rate constants
Energy Technology Data Exchange (ETDEWEB)
Roy, Kunal, E-mail: kunalroy_in@yahoo.com [Drug Theoretics and Cheminformatics Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032 (India); Das, Rudra Narayan [Drug Theoretics and Cheminformatics Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032 (India)
2010-11-15
Aldehydes are a toxic class of chemicals causing severe health hazards. In this background, quantitative structure-toxicity relationship (QSTR) models have been developed in the present study using Extended Topochemical Atom (ETA) indices for a large group of 77 aromatic aldehydes for their acute toxicity against the protozoan ciliate Tetrahymena pyriformis. The ETA models have been compared with those developed using various non-ETA topological indices. Attempt was also made to include the n-octanol/water partition coefficient (log K{sub o/w}) as an additional descriptor considering the importance of hydrophobicity in toxicity prediction. Thirty different models were developed using different chemometric tools. All the models have been validated using internal validation and external validation techniques. The statistical quality of the ETA models was found to be comparable to that of the non-ETA models. The ETA models have shown the important effects of steric bulk, lipophilicity, presence of electronegative atom containing substituents and functionality of the aldehydic oxygen to the toxicity of the aldehydes. The best ETA model (without using log K{sub o/w}) shows encouraging statistical quality (Q{sub int}{sup 2}=0.709,Q{sub ext}{sup 2}=0.744). It is interesting to note that some of the topological models reported here are better in statistical quality than previously reported models using quantum chemical descriptors.
Comparison of void strengthening in fcc and bcc metals: Large-scale atomic-level modelling
International Nuclear Information System (INIS)
Osetsky, Yu.N.; Bacon, D.J.
2005-01-01
Strengthening due to voids can be a significant radiation effect in metals. Treatment of this by elasticity theory of dislocations is difficult when atomic structure of the obstacle and dislocation is influential. In this paper, we report results of large-scale atomic-level modelling of edge dislocation-void interaction in fcc (copper) and bcc (iron) metals. Voids of up to 5 nm diameter were studied over the temperature range from 0 to 600 K. We demonstrate that atomistic modelling is able to reveal important effects, which are beyond the continuum approach. Some arise from features of the dislocation core and crystal structure, others involve dislocation climb and temperature effects
Dipole model analysis of highest precision HERA data, including very low Q"2's
International Nuclear Information System (INIS)
Luszczak, A.; Kowalski, H.
2016-12-01
We analyse, within a dipole model, the final, inclusive HERA DIS cross section data in the low χ region, using fully correlated errors. We show, that these highest precision data are very well described within the dipole model framework starting from Q"2 values of 3.5 GeV"2 to the highest values of Q"2=250 GeV"2. To analyze the saturation effects we evaluated the data including also the very low 0.35< Q"2 GeV"2 region. The fits including this region show a preference of the saturation ansatz.
An atomic model of brome mosaic virus using direct electron detection and real-space optimization
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.
Key Characteristics of Combined Accident including TLOFW accident for PSA Modeling
Energy Technology Data Exchange (ETDEWEB)
Kim, Bo Gyung; Kang, Hyun Gook [KAIST, Daejeon (Korea, Republic of); Yoon, Ho Joon [Khalifa University of Science, Technology and Research, Abu Dhabi (United Arab Emirates)
2015-05-15
The conventional PSA techniques cannot adequately evaluate all events. The conventional PSA models usually focus on single internal events such as DBAs, the external hazards such as fire, seismic. However, the Fukushima accident of Japan in 2011 reveals that very rare event is necessary to be considered in the PSA model to prevent the radioactive release to environment caused by poor treatment based on lack of the information, and to improve the emergency operation procedure. Especially, the results from PSA can be used to decision making for regulators. Moreover, designers can consider the weakness of plant safety based on the quantified results and understand accident sequence based on human actions and system availability. This study is for PSA modeling of combined accidents including total loss of feedwater (TLOFW) accident. The TLOFW accident is a representative accident involving the failure of cooling through secondary side. If the amount of heat transfer is not enough due to the failure of secondary side, the heat will be accumulated to the primary side by continuous core decay heat. Transients with loss of feedwater include total loss of feedwater accident, loss of condenser vacuum accident, and closure of all MSIVs. When residual heat removal by the secondary side is terminated, the safety injection into the RCS with direct primary depressurization would provide alternative heat removal. This operation is called feed and bleed (F and B) operation. Combined accidents including TLOFW accident are very rare event and partially considered in conventional PSA model. Since the necessity of F and B operation is related to plant conditions, the PSA modeling for combined accidents including TLOFW accident is necessary to identify the design and operational vulnerabilities.The PSA is significant to assess the risk of NPPs, and to identify the design and operational vulnerabilities. Even though the combined accident is very rare event, the consequence of combined
Conceptualizing a Dynamic Fall Risk Model Including Intrinsic Risks and Exposures.
Klenk, Jochen; Becker, Clemens; Palumbo, Pierpaolo; Schwickert, Lars; Rapp, Kilan; Helbostad, Jorunn L; Todd, Chris; Lord, Stephen R; Kerse, Ngaire
2017-11-01
Falls are a major cause of injury and disability in older people, leading to serious health and social consequences including fractures, poor quality of life, loss of independence, and institutionalization. To design and provide adequate prevention measures, accurate understanding and identification of person's individual fall risk is important. However, to date, the performance of fall risk models is weak compared with models estimating, for example, cardiovascular risk. This deficiency may result from 2 factors. First, current models consider risk factors to be stable for each person and not change over time, an assumption that does not reflect real-life experience. Second, current models do not consider the interplay of individual exposure including type of activity (eg, walking, undertaking transfers) and environmental risks (eg, lighting, floor conditions) in which activity is performed. Therefore, we posit a dynamic fall risk model consisting of intrinsic risk factors that vary over time and exposure (activity in context). eHealth sensor technology (eg, smartphones) begins to enable the continuous measurement of both the above factors. We illustrate our model with examples of real-world falls from the FARSEEING database. This dynamic framework for fall risk adds important aspects that may improve understanding of fall mechanisms, fall risk models, and the development of fall prevention interventions. Copyright © 2017 AMDA – The Society for Post-Acute and Long-Term Care Medicine. Published by Elsevier Inc. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Chen, Y W [Surface Physics Laboratory and Department of Physics, Fudan University, Shanghai 200433 (China); Zhang, L F [Surface Physics Laboratory and Department of Physics, Fudan University, Shanghai 200433 (China); Huang, J P [Surface Physics Laboratory and Department of Physics, Fudan University, Shanghai 200433 (China)
2007-07-20
By using theoretical analysis and computer simulations, we develop the Watts-Strogatz network model by including degree distribution, in an attempt to improve the comparison between characteristic path lengths and clustering coefficients predicted by the original Watts-Strogatz network model and those of the real networks with the small-world property. Good agreement between the predictions of the theoretical analysis and those of the computer simulations has been shown. It is found that the developed Watts-Strogatz network model can fit the real small-world networks more satisfactorily. Some other interesting results are also reported by adjusting the parameters in a model degree-distribution function. The developed Watts-Strogatz network model is expected to help in the future analysis of various social problems as well as financial markets with the small-world property.
International Nuclear Information System (INIS)
Chen, Y W; Zhang, L F; Huang, J P
2007-01-01
By using theoretical analysis and computer simulations, we develop the Watts-Strogatz network model by including degree distribution, in an attempt to improve the comparison between characteristic path lengths and clustering coefficients predicted by the original Watts-Strogatz network model and those of the real networks with the small-world property. Good agreement between the predictions of the theoretical analysis and those of the computer simulations has been shown. It is found that the developed Watts-Strogatz network model can fit the real small-world networks more satisfactorily. Some other interesting results are also reported by adjusting the parameters in a model degree-distribution function. The developed Watts-Strogatz network model is expected to help in the future analysis of various social problems as well as financial markets with the small-world property
Modeling of cylindrical surrounding gate MOSFETs including the fringing field effects
International Nuclear Information System (INIS)
Gupta, Santosh K.; Baishya, Srimanta
2013-01-01
A physically based analytical model for surface potential and threshold voltage including the fringing gate capacitances in cylindrical surround gate (CSG) MOSFETs has been developed. Based on this a subthreshold drain current model has also been derived. This model first computes the charge induced in the drain/source region due to the fringing capacitances and considers an effective charge distribution in the cylindrically extended source/drain region for the development of a simple and compact model. The fringing gate capacitances taken into account are outer fringe capacitance, inner fringe capacitance, overlap capacitance, and sidewall capacitance. The model has been verified with the data extracted from 3D TCAD simulations of CSG MOSFETs and was found to be working satisfactorily. (semiconductor devices)
Modeling of the dynamics of wind to power conversion including high wind speed behavior
DEFF Research Database (Denmark)
Litong-Palima, Marisciel; Bjerge, Martin Huus; Cutululis, Nicolaos Antonio
2016-01-01
This paper proposes and validates an efficient, generic and computationally simple dynamic model for the conversion of the wind speed at hub height into the electrical power by a wind turbine. This proposed wind turbine model was developed as a first step to simulate wind power time series...... for power system studies. This paper focuses on describing and validating the single wind turbine model, and is therefore neither describing wind speed modeling nor aggregation of contributions from a whole wind farm or a power system area. The state-of-the-art is to use static power curves for the purpose...... of power system studies, but the idea of the proposed wind turbine model is to include the main dynamic effects in order to have a better representation of the fluctuations in the output power and of the fast power ramping especially because of high wind speed shutdowns of the wind turbine. The high wind...
Including Effects of Water Stress on Dead Organic Matter Decay to a Forest Carbon Model
Kim, H.; Lee, J.; Han, S. H.; Kim, S.; Son, Y.
2017-12-01
Decay of dead organic matter is a key process of carbon (C) cycling in forest ecosystems. The change in decay rate depends on temperature sensitivity and moisture conditions. The Forest Biomass and Dead organic matter Carbon (FBDC) model includes a decay sub-model considering temperature sensitivity, yet does not consider moisture conditions as drivers of the decay rate change. This study aimed to improve the FBDC model by including a water stress function to the decay sub-model. Also, soil C sequestration under climate change with the FBDC model including the water stress function was simulated. The water stress functions were determined with data from decomposition study on Quercus variabilis forests and Pinus densiflora forests of Korea, and adjustment parameters of the functions were determined for both species. The water stress functions were based on the ratio of precipitation to potential evapotranspiration. Including the water stress function increased the explained variances of the decay rate by 19% for the Q. variabilis forests and 7% for the P. densiflora forests, respectively. The increase of the explained variances resulted from large difference in temperature range and precipitation range across the decomposition study plots. During the period of experiment, the mean annual temperature range was less than 3°C, while the annual precipitation ranged from 720mm to 1466mm. Application of the water stress functions to the FBDC model constrained increasing trend of temperature sensitivity under climate change, and thus increased the model-estimated soil C sequestration (Mg C ha-1) by 6.6 for the Q. variabilis forests and by 3.1 for the P. densiflora forests, respectively. The addition of water stress functions increased reliability of the decay rate estimation and could contribute to reducing the bias in estimating soil C sequestration under varying moisture condition. Acknowledgement: This study was supported by Korea Forest Service (2017044B10-1719-BB01)
Michaud, Georges; Richer, Jacques
2015-01-01
This book gives an overview of atomic diffusion, a fundamental physical process, as applied to all types of stars, from the main sequence to neutron stars. The superficial abundances of stars as well as their evolution can be significantly affected. The authors show where atomic diffusion plays an essential role and how it can be implemented in modelling. In Part I, the authors describe the tools that are required to include atomic diffusion in models of stellar interiors and atmospheres. An important role is played by the gradient of partial radiative pressure, or radiative acceleration, which is usually neglected in stellar evolution. In Part II, the authors systematically review the contribution of atomic diffusion to each evolutionary step. The dominant effects of atomic diffusion are accompanied by more subtle effects on a large number of structural properties throughout evolution. One of the goals of this book is to provide the means for the astrophysicist or graduate student to evaluate the importanc...
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.
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...
DEFF Research Database (Denmark)
Valentin, Jan B.; Andreetta, Christian; Boomsma, Wouter
2014-01-01
We propose a method to formulate probabilistic models of protein structure in atomic detail, for a given amino acid sequence, based on Bayesian principles, while retaining a close link to physics. We start from two previously developed probabilistic models of protein structure on a local length s....... The results indicate that the proposed method and the probabilistic models show considerable promise for probabilistic protein structure prediction and related applications. © 2013 Wiley Periodicals, Inc....
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
Including an ocean carbon cycle model into iLOVECLIM (v1.0)
Bouttes, N.; Roche, D.M.V.A.P.; Mariotti, V.; Bopp, L.
2015-01-01
The atmospheric carbon dioxide concentration plays a crucial role in the radiative balance and as such has a strong influence on the evolution of climate. Because of the numerous interactions between climate and the carbon cycle, it is necessary to include a model of the carbon cycle within a
The Model of the Software Running on a Computer Equipment Hardware Included in the Grid network
Directory of Open Access Journals (Sweden)
T. A. Mityushkina
2012-12-01
Full Text Available A new approach to building a cloud computing environment using Grid networks is proposed in this paper. The authors describe the functional capabilities, algorithm, model of software running on a computer equipment hardware included in the Grid network, that will allow to implement cloud computing environment using Grid technologies.
Markovits, Henry; Benenson, Joyce F; Kramer, Donald L
2003-01-01
This study examined internal representations of food sharing in 589 children and adolescents (8-19 years of age). Questionnaires, depicting a variety of contexts in which one person was asked to share a resource with another, were used to examine participants' expectations of food-sharing behavior. Factors that were varied included the value of the resource, the relation between the two depicted actors, the quality of this relation, and gender. Results indicate that internal models of food-sharing behavior showed systematic patterns of variation, demonstrating that individuals have complex contextually based internal models at all ages, including the youngest. Examination of developmental changes in use of individual patterns is consistent with the idea that internal models reflect age-specific patterns of interactions while undergoing a process of progressive consolidation.
Observational constraint on the interacting dark energy models including the Sandage-Loeb test
Zhang, Ming-Jian; Liu, Wen-Biao
2014-05-01
Two types of interacting dark energy models are investigated using the type Ia supernova (SNIa), observational data (OHD), cosmic microwave background shift parameter, and the secular Sandage-Loeb (SL) test. In the investigation, we have used two sets of parameter priors including WMAP-9 and Planck 2013. They have shown some interesting differences. We find that the inclusion of SL test can obviously provide a more stringent constraint on the parameters in both models. For the constant coupling model, the interaction term has been improved to be only a half of the original scale on corresponding errors. Comparing with only SNIa and OHD, we find that the inclusion of the SL test almost reduces the best-fit interaction to zero, which indicates that the higher-redshift observation including the SL test is necessary to track the evolution of the interaction. For the varying coupling model, data with the inclusion of the SL test show that the parameter at C.L. in Planck priors is , where the constant is characteristic for the severity of the coincidence problem. This indicates that the coincidence problem will be less severe. We then reconstruct the interaction , and we find that the best-fit interaction is also negative, similar to the constant coupling model. However, for a high redshift, the interaction generally vanishes at infinity. We also find that the phantom-like dark energy with is favored over the CDM model.
MEMLS3&a: Microwave Emission Model of Layered Snowpacks adapted to include backscattering
Directory of Open Access Journals (Sweden)
M. Proksch
2015-08-01
Full Text Available The Microwave Emission Model of Layered Snowpacks (MEMLS was originally developed for microwave emissions of snowpacks in the frequency range 5–100 GHz. It is based on six-flux theory to describe radiative transfer in snow including absorption, multiple volume scattering, radiation trapping due to internal reflection and a combination of coherent and incoherent superposition of reflections between horizontal layer interfaces. Here we introduce MEMLS3&a, an extension of MEMLS, which includes a backscatter model for active microwave remote sensing of snow. The reflectivity is decomposed into diffuse and specular components. Slight undulations of the snow surface are taken into account. The treatment of like- and cross-polarization is accomplished by an empirical splitting parameter q. MEMLS3&a (as well as MEMLS is set up in a way that snow input parameters can be derived by objective measurement methods which avoid fitting procedures of the scattering efficiency of snow, required by several other models. For the validation of the model we have used a combination of active and passive measurements from the NoSREx (Nordic Snow Radar Experiment campaign in Sodankylä, Finland. We find a reasonable agreement between the measurements and simulations, subject to uncertainties in hitherto unmeasured input parameters of the backscatter model. The model is written in Matlab and the code is publicly available for download through the following website: http://www.iapmw.unibe.ch/research/projects/snowtools/memls.html.
Safe distance car-following model including backward-looking and its stability analysis
Yang, Da; Jin, Peter Jing; Pu, Yun; Ran, Bin
2013-03-01
The focus of this paper is the car-following behavior including backward-looking, simply called the bi-directional looking car-following behavior. This study is motivated by the potential changes of the physical properties of traffic flow caused by the fast developing intelligent transportation system (ITS), especially the new connected vehicle technology. Existing studies on this topic focused on general motors (GM) models and optimal velocity (OV) models. The safe distance car-following model, Gipps' model, which is more widely used in practice have not drawn too much attention in the bi-directional looking context. This paper explores the property of the bi-directional looking extension of Gipps' safe distance model. The stability condition of the proposed model is derived using the linear stability theory and is verified using numerical simulations. The impacts of the driver and vehicle characteristics appeared in the proposed model on the traffic flow stability are also investigated. It is found that taking into account the backward-looking effect in car-following has three types of effect on traffic flow: stabilizing, destabilizing and producing non-physical phenomenon. This conclusion is more sophisticated than the study results based on the OV bi-directional looking car-following models. Moreover, the drivers who have the smaller reaction time or the larger additional delay and think the other vehicles have larger maximum decelerations can stabilize traffic flow.
International Nuclear Information System (INIS)
Coolen, F.P.A.
1997-01-01
This paper is intended to make researchers in reliability theory aware of a recently introduced Bayesian model with imprecise prior distributions for statistical inference on failure data, that can also be considered as a robust Bayesian model. The model consists of a multinomial distribution with Dirichlet priors, making the approach basically nonparametric. New results for the model are presented, related to right-censored observations, where estimation based on this model is closely related to the product-limit estimator, which is an important statistical method to deal with reliability or survival data including right-censored observations. As for the product-limit estimator, the model considered in this paper aims at not using any information other than that provided by observed data, but our model fits into the robust Bayesian context which has the advantage that all inferences can be based on probabilities or expectations, or bounds for probabilities or expectations. The model uses a finite partition of the time-axis, and as such it is also related to life-tables
International Nuclear Information System (INIS)
Luan, P; Knoll, A J; Wang, H; Oehrlein, G S; Kondeti, V S S K; Bruggeman, P J
2017-01-01
The surface interaction of a well-characterized time modulated radio frequency (RF) plasma jet with polystyrene, poly(methyl methacrylate) and poly(vinyl alcohol) as model polymers is investigated. The RF plasma jet shows fast polymer etching but mild chemical modification with a characteristic carbonate ester and NO formation on the etched surface. By varying the plasma treatment conditions including feed gas composition, environment gaseous composition, and treatment distance, we find that short lived species, especially atomic O for Ar/1% O 2 and 1% air plasma and OH for Ar/1% H 2 O plasma, play an essential role for polymer etching. For O 2 containing plasma, we find that atomic O initiates polymer etching and the etching depth mirrors the measured decay of O atoms in the gas phase as the nozzle-surface distance increases. The etching reaction probability of an O atom ranging from 10 −4 to 10 −3 is consistent with low pressure plasma research. We also find that adding O 2 and H 2 O simultaneously into Ar feed gas quenches polymer etching compared to adding them separately which suggests the reduction of O and OH density in Ar/O 2 /H 2 O plasma. (letter)
Luan, P.; Knoll, A. J.; Wang, H.; Kondeti, V. S. S. K.; Bruggeman, P. J.; Oehrlein, G. S.
2017-01-01
The surface interaction of a well-characterized time modulated radio frequency (RF) plasma jet with polystyrene, poly(methyl methacrylate) and poly(vinyl alcohol) as model polymers is investigated. The RF plasma jet shows fast polymer etching but mild chemical modification with a characteristic carbonate ester and NO formation on the etched surface. By varying the plasma treatment conditions including feed gas composition, environment gaseous composition, and treatment distance, we find that short lived species, especially atomic O for Ar/1% O2 and 1% air plasma and OH for Ar/1% H2O plasma, play an essential role for polymer etching. For O2 containing plasma, we find that atomic O initiates polymer etching and the etching depth mirrors the measured decay of O atoms in the gas phase as the nozzle-surface distance increases. The etching reaction probability of an O atom ranging from 10-4 to 10-3 is consistent with low pressure plasma research. We also find that adding O2 and H2O simultaneously into Ar feed gas quenches polymer etching compared to adding them separately which suggests the reduction of O and OH density in Ar/O2/H2O plasma.
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.
Application of a distorted wave model to electron capture in atomic collisions
International Nuclear Information System (INIS)
Deco, G.R.; Martinez, A.E.; Rivarola, R.D.
1988-01-01
In this work, it is presented the CDW-EIS approximation applied to the description of processes of electron capture in ion-atom collisions. Differential and total cross sections are compared to results obtained by other theoretical models, as well as, to experimental data. (A.C.A.S.) [pt
Lattice location of dopant atoms: An N-body model calculation
Indian Academy of Sciences (India)
Here we applied the superior -body model to study the yield from bismuth in silicon. The finding that bismuth atom occupies a position close to the silicon substitutional site is new. The transverse displacement of the suggested lattice site from the channelling direction is consistent with the experimental results. The above ...
Improving weather predictability by including land-surface model parameter uncertainty
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
Javadi, A A; Al-Najjar, M M
2007-05-17
The movement of chemicals through soils to the groundwater is a major cause of degradation of water resources. In many cases, serious human and stock health implications are associated with this form of pollution. Recent studies have shown that the current models and methods are not able to adequately describe the leaching of nutrients through soils, often underestimating the risk of groundwater contamination by surface-applied chemicals, and overestimating the concentration of resident solutes. Furthermore, the effect of chemical reactions on the fate and transport of contaminants is not included in many of the existing numerical models for contaminant transport. In this paper a numerical model is presented for simulation of the flow of water and air and contaminant transport through unsaturated soils with the main focus being on the effects of chemical reactions. The governing equations of miscible contaminant transport including advection, dispersion-diffusion and adsorption effects together with the effect of chemical reactions are presented. The mathematical framework and the numerical implementation of the model are described in detail. The model is validated by application to a number of test cases from the literature and is then applied to the simulation of a physical model test involving transport of contaminants in a block of soil with particular reference to the effects of chemical reactions. Comparison of the results of the numerical model with the experimental results shows that the model is capable of predicting the effects of chemical reactions with very high accuracy. The importance of consideration of the effects of chemical reactions is highlighted.
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.
Institute of Scientific and Technical Information of China (English)
LIU Zong-Liang; LI Shao-Hua; CHEN Chang-Yong
2008-01-01
We propose a scheme for approximately and conditionally teleporting an unknown atomic-entangled state in dissipative cavity QED.It is the further development of the scheme of [Phys.Rev.A 69 (2004) 064302],where the cavity mode decay has not been considered and the state teleportated is an unknown atomic state.In this paper,we investigate the influence of the decay on the approximate and conditional teleportation of the unknown atomic-entangled state,which is different from that teleportated in [Phys.Rev.A 69 (2004) 064302] and then give the fidelity of the teleportation,which depends on the cavity mode decay.The scheme may be generalized to not only the teleportation of the cavity-mode-entangled-state by means of a single atom but also the teleportation of the unknown trapped-ion-entangled-state in a linear ion trap.
A numerical model including PID control of a multizone crystal growth furnace
Panzarella, Charles H.; Kassemi, Mohammad
1992-01-01
This paper presents a 2D axisymmetric combined conduction and radiation model of a multizone crystal growth furnace. The model is based on a programmable multizone furnace (PMZF) designed and built at NASA Lewis Research Center for growing high quality semiconductor crystals. A novel feature of this model is a control algorithm which automatically adjusts the power in any number of independently controlled heaters to establish the desired crystal temperatures in the furnace model. The control algorithm eliminates the need for numerous trial and error runs previously required to obtain the same results. The finite element code, FIDAP, used to develop the furnace model, was modified to directly incorporate the control algorithm. This algorithm, which presently uses PID control, and the associated heat transfer model are briefly discussed. Together, they have been used to predict the heater power distributions for a variety of furnace configurations and desired temperature profiles. Examples are included to demonstrate the effectiveness of the PID controlled model in establishing isothermal, Bridgman, and other complicated temperature profies in the sample. Finally, an example is given to show how the algorithm can be used to change the desired profile with time according to a prescribed temperature-time evolution.
Directory of Open Access Journals (Sweden)
Hyein Lim
2013-01-01
Full Text Available Spin-torque oscillator (STO is a promising new technology for the future RF oscillators, which is based on the spin-transfer torque (STT effect in magnetic multilayered nanostructure. It is expected to provide a larger tunability, smaller size, lower power consumption, and higher level of integration than the semiconductor-based oscillators. In our previous work, a circuit-level model of the giant magnetoresistance (GMR STO was proposed. In this paper, we present a physics-based circuit-level model of the magnetic tunnel junction (MTJ-based STO. MTJ-STO model includes the effect of perpendicular torque that has been ignored in the GMR-STO model. The variations of three major characteristics, generation frequency, mean oscillation power, and generation linewidth of an MTJ-STO with respect to the amount of perpendicular torque, are investigated, and the results are applied to our model. The operation of the model was verified by HSPICE simulation, and the results show an excellent agreement with the experimental data. The results also prove that a full circuit-level simulation with MJT-STO devices can be made with our proposed model.
Dynamics for a two-atom two-mode intensity-dependent Raman coupled model
Energy Technology Data Exchange (ETDEWEB)
Singh, S., E-mail: vasudha-rnc1@rediffmail.com, E-mail: sudhhasingh@gmail.com; Gilhare, K. [Ranchi University, Department of Physics (India)
2016-06-15
We study the quantum dynamics of a two-atom Raman coupled model interacting with a quantized bimodal field with intensity-dependent coupling terms in a lossless cavity. The unitary transformation method used to solve the time-dependent problem also gives the eigensolutions of the interaction Hamiltonian. We study the atomic-population dynamics and dynamics of the photon statistics in the two cavity modes, and present evidence of cooperative effects in the production of antibunching and anticorrelations between the modes. We also investigate the effect of detuning on the evolution of second-order correlation functions and observe that the oscillations become more rapid for large detuning.
Directory of Open Access Journals (Sweden)
Hossein Sadegh Lafmejani
2015-09-01
Full Text Available Fuzzy logic controller (FLC is a heuristic method by If-Then Rules which resembles human intelligence and it is a good method for designing Non-linear control systems. In this paper, an arbitrary helicopter model includes articulated manipulators has been simulated with Matlab SimMechanics toolbox. Due to the difficulties of modeling this complex system, a fuzzy controller with simple fuzzy rules has been designed for its yaw and roll angles in order to stabilize the helicopter while it is in the presence of disturbances or its manipulators are moving for a task. Results reveal that a simple FLC can appropriately control this system.
A roller chain drive model including contact with guide-bars
DEFF Research Database (Denmark)
Pedersen, Sine Leergaard; Hansen, John Michael; Ambrósio, J. A. C.
2004-01-01
A model of a roller chain drive is developed and applied to the simulation and analysis of roller chain drives of large marine diesel engines. The model includes the impact with guide-bars that are the motion delimiter components on the chain strands between the sprockets. The main components...... and the sprocket centre, i.e. a constraint is added when such distance is less than the pitch radius. The unilateral kinematic constraint is removed when its associated constraint reaction force, applied on the roller, is in the direction of the root of the sprocket teeth. In order to improve the numerical...
DEFF Research Database (Denmark)
Vafamand, Navid; Asemani, Mohammad Hassan; Khayatiyan, Alireza
2018-01-01
This paper proposes a novel robust controller design for a class of nonlinear systems including hard nonlinearity functions. The proposed approach is based on Takagi-Sugeno (TS) fuzzy modeling, nonquadratic Lyapunov function, and nonparallel distributed compensation scheme. In this paper, a novel...... criterion, new robust controller design conditions in terms of linear matrix inequalities are derived. Three practical case studies, electric power steering system, a helicopter model and servo-mechanical system, are presented to demonstrate the importance of such class of nonlinear systems comprising...
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
Actis, Jason A; Honegger, Jasmin D; Gates, Deanna H; Petrella, Anthony J; Nolasco, Luis A; Silverman, Anne K
2018-02-08
Low back mechanics are important to quantify to study injury, pain and disability. As in vivo forces are difficult to measure directly, modeling approaches are commonly used to estimate these forces. Validation of model estimates is critical to gain confidence in modeling results across populations of interest, such as people with lower-limb amputation. Motion capture, ground reaction force and electromyographic data were collected from ten participants without an amputation (five male/five female) and five participants with a unilateral transtibial amputation (four male/one female) during trunk-pelvis range of motion trials in flexion/extension, lateral bending and axial rotation. A musculoskeletal model with a detailed lumbar spine and the legs including 294 muscles was used to predict L4-L5 loading and muscle activations using static optimization. Model estimates of L4-L5 intervertebral joint loading were compared to measured intradiscal pressures from the literature and muscle activations were compared to electromyographic signals. Model loading estimates were only significantly different from experimental measurements during trunk extension for males without an amputation and for people with an amputation, which may suggest a greater portion of L4-L5 axial load transfer through the facet joints, as facet loads are not captured by intradiscal pressure transducers. Pressure estimates between the model and previous work were not significantly different for flexion, lateral bending or axial rotation. Timing of model-estimated muscle activations compared well with electromyographic activity of the lumbar paraspinals and upper erector spinae. Validated estimates of low back loading can increase the applicability of musculoskeletal models to clinical diagnosis and treatment. Copyright © 2017 Elsevier Ltd. All rights reserved.
International Nuclear Information System (INIS)
Armbruster, P.; Beyer, H.; Bosch, F.; Dohmann, H.D.; Kozhuharov, C.; Liesen, D.; Mann, R.; Mokler, P.H.
1984-01-01
The heavy ion accelerator UNILAC is well suited to experiments in the field of atomic physics because, with the aid of high-energy heavy ions atoms can be produced in exotic states - that is, heavy atoms with only a few electrons. Also, in close collisions of heavy ions (atomic number Z 1 ) and heavy target atoms (Z 2 ) short-lived quasi-atomic 'superheavy' systems will be formed - huge 'atoms', where the inner electrons are bound in the field of the combined charge Z 1 + Z 2 , which exceeds by far the charge of the known elements (Z <= 109). Those exotic or transient superheavy atoms delivered from the heavy ion accelerator make it possible to study for the first time in a terrestrial laboratory exotic, but fundamental, processes, which occur only inside stars. Some of the basic research carried out with the UNILAC is discussed. This includes investigation of highly charged heavy atoms with the beam-foil method, the spectroscopy of highly charged slow-recoil ions, atomic collision studies with highly ionised, decelerated ions and investigations of super-heavy quasi-atoms. (U.K.)
Murakami, I.; Sakaue, H. A.; Suzuki, C.; Kato, D.; Goto, M.; Tamura, N.; Sudo, S.; Morita, S.
2015-09-01
Quantitative tungsten study with reliable atomic modeling is important for successful achievement of ITER and fusion reactors. We have developed tungsten atomic modeling for understanding the tungsten behavior in fusion plasmas. The modeling is applied to the analysis of tungsten spectra observed from plasmas of the large helical device (LHD) with tungsten pellet injection. We found that extreme ultraviolet (EUV) emission of W24+ to W33+ ions at 1.5-3.5 nm are sensitive to electron temperature and useful to examine the tungsten behavior in edge plasmas. We can reproduce measured EUV spectra at 1.5-3.5 nm by calculated spectra with the tungsten atomic model and obtain charge state distributions of tungsten ions in LHD plasmas at different temperatures around 1 keV. Our model is applied to calculate the unresolved transition array (UTA) seen at 4.5-7 nm tungsten spectra. We analyze the effect of configuration interaction on population kinetics related to the UTA structure in detail and find the importance of two-electron-one-photon transitions between 4p54dn+1- 4p64dn-14f. Radiation power rate of tungsten due to line emissions is also estimated with the model and is consistent with other models within factor 2.
A simple nonbinary scattering model applicable to atomic collisions is crystals at 1ow energies
DEFF Research Database (Denmark)
Andersen, Hans Henrik; Sigmund, Peter
1966-01-01
the asymptotic velocities of the ring atoms as well as the energy loss of the projectile. Furthermore, it can be decided whether the projectile is reflected by the ring. Both the feasibility of assumptions specifying the problem and the validity of different approximations made in the transformation from...... previously. Inelastic contributions to the energy loss can easily be included. The oscillator forces binding lattice atoms turn out to influence the scattering process only at very small energies. The validity of the so-called momentum approximation and a related perturbation method are also investigated....
Modeling of Temperature-Dependent Noise in Silicon Nanowire FETs including Self-Heating Effects
Directory of Open Access Journals (Sweden)
P. Anandan
2014-01-01
Full Text Available Silicon nanowires are leading the CMOS era towards the downsizing limit and its nature will be effectively suppress the short channel effects. Accurate modeling of thermal noise in nanowires is crucial for RF applications of nano-CMOS emerging technologies. In this work, a perfect temperature-dependent model for silicon nanowires including the self-heating effects has been derived and its effects on device parameters have been observed. The power spectral density as a function of thermal resistance shows significant improvement as the channel length decreases. The effects of thermal noise including self-heating of the device are explored. Moreover, significant reduction in noise with respect to channel thermal resistance, gate length, and biasing is analyzed.
Effect of atomic spontaneous decay on entanglement in the generalized Jaynes-Cummings model
International Nuclear Information System (INIS)
Hessian, H.A.; Obada, A.-S.F.; Mohamed, A.-B.A.
2010-01-01
Some aspects of the irreversible dynamics of a generalized Jaynes-Cummings model are addressed. By working in the dressed-state representation, it is possible to split the dynamics of the entanglement and coherence. The exact solution of the master equation in the case of a high-Q cavity with atomic decay is found. Effects of the atomic spontaneous decay on the temporal evolution of partial entropies of the atom or the field and the total entropy as a quantitative measure entanglement are elucidated. The degree of entanglement, through the sum of the negative eigenvalues of the partially transposed density matrix and the negative mutual information has been studied and compared with other measures.
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.
Comparative study of dense plasma state equations obtained from different models of average-atom
International Nuclear Information System (INIS)
Fromy, Patrice
1991-01-01
This research thesis addresses the influence of temperature and density effects on magnitudes such as pressure, energy, ionisation, and on energy levels of a body described according to the approximation of an electrically neutral isolated atomic sphere. Starting from the general formalism of the functional density, with some approximations, the author deduces the Thomas-Fermi, Thomas-Fermi-Dirac, and Thomas-Fermi-Dirac-Weizsaecker models, and an average-atom approximated quantum model. For each of these models, the author presents an explicit method of resolution, as well as the determination of different magnitudes taken into account in this study. For the different studied magnitudes, the author highlights effects due to the influence of temperature and of density, as well as variations due to the different models [fr
The entanglement between two isolated atoms in the double mode–mode competition model
International Nuclear Information System (INIS)
Qin, Wu; Mao-Fa, Fang; Yao-Hua, Hu; Jian-Wu, Cai
2009-01-01
Extending the double Jaynes–Cummings model to a more complicated case where the mode–mode competition is considered, we investigate the entanglement character of two isolated atoms by means of concurrence, and discuss the dependence of atom–atom entanglement on the different initial state and the relative coupling strength between the atom and the corresponding cavity field. The results show that the amplitude and the period of the atom–atom entanglement evolution can be controlled by the choice of initial state and relative coupling strength, respectively. We find that the phenomenon of entanglement sudden death (ESD) is sensitive to the initial conditions. The length of the time interval for zero entanglement depends not only on the initial degree of entanglement between two atoms but also on the relative coupling strength of atom–field interaction. The ESD effect can be weakened by enhancing the mode–mode competition between the three- and single-photon processes. (classical areas of phenomenology)
Energy Technology Data Exchange (ETDEWEB)
NONE
1995-12-01
Several safety reports will be produced in the process of planning and constructing the system for disposal of high-level radioactive waste in Sweden. The present report gives a model, with detailed examples, of how these reports should be organized and what steps they should include. In the near future safety reports will deal with the encapsulation plant and the repository. Later reports will treat operation of the handling systems and the repository.
A High-Rate, Single-Crystal Model including Phase Transformations, Plastic Slip, and Twinning
Energy Technology Data Exchange (ETDEWEB)
Addessio, Francis L. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division; Bronkhorst, Curt Allan [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division; Bolme, Cynthia Anne [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Explosive Science and Shock Physics Division; Brown, Donald William [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division; Cerreta, Ellen Kathleen [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division; Lebensohn, Ricardo A. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division; Lookman, Turab [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division; Luscher, Darby Jon [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division; Mayeur, Jason Rhea [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division; Morrow, Benjamin M. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Materials Science and Technology Division; Rigg, Paulo A. [Washington State Univ., Pullman, WA (United States). Dept. of Physics. Inst. for Shock Physics
2016-08-09
An anisotropic, rate-dependent, single-crystal approach for modeling materials under the conditions of high strain rates and pressures is provided. The model includes the effects of large deformations, nonlinear elasticity, phase transformations, and plastic slip and twinning. It is envisioned that the model may be used to examine these coupled effects on the local deformation of materials that are subjected to ballistic impact or explosive loading. The model is formulated using a multiplicative decomposition of the deformation gradient. A plate impact experiment on a multi-crystal sample of titanium was conducted. The particle velocities at the back surface of three crystal orientations relative to the direction of impact were measured. Molecular dynamics simulations were conducted to investigate the details of the high-rate deformation and pursue issues related to the phase transformation for titanium. Simulations using the single crystal model were conducted and compared to the high-rate experimental data for the impact loaded single crystals. The model was found to capture the features of the experiments.
Quantum dynamics of hydrogen atoms on graphene. I. System-bath modeling.
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.
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
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.
Influence of the plasma environment on atomic structure using an ion-sphere model
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.
Floquet Engineering of Correlated Tunneling in the Bose-Hubbard Model with Ultracold Atoms.
Meinert, F; Mark, M J; Lauber, K; Daley, A J; Nägerl, H-C
2016-05-20
We report on the experimental implementation of tunable occupation-dependent tunneling in a Bose-Hubbard system of ultracold atoms via time-periodic modulation of the on-site interaction energy. The tunneling rate is inferred from a time-resolved measurement of the lattice site occupation after a quantum quench. We demonstrate coherent control of the tunneling dynamics in the correlated many-body system, including full suppression of tunneling as predicted within the framework of Floquet theory. We find that the tunneling rate explicitly depends on the atom number difference in neighboring lattice sites. Our results may open up ways to realize artificial gauge fields that feature density dependence with ultracold atoms.
Assessment of ion-atom collision data for magnetic fusion plasma edge modelling
International Nuclear Information System (INIS)
Phaneuf, R.A.
1990-01-01
Cross-section data for ion-atom collision processes which play important roles in the edge plasma of magnetically-confined fusion devices are surveyed and reviewed. The species considered include H, He, Li, Be, C, O, Ne, Al, Si, Ar, Ti, Cr, Fe, Ni, Cu, Mo, W and their ions. The most important ion-atom collision processes occurring in the edge plasma are charge-exchange reactions. Excitation and ionization processes are also considered. The scope is limited to atomic species and to collision velocities corresponding to plasma ion temperatures in the 2-200 eV range. Sources of evaluated or recommended data are presented where possible, and deficiencies in the data base are indicated. 42 refs., 1 fig., 4 tabs
Sixdenier, Fabien; Yade, Ousseynou; Martin, Christian; Bréard, Arnaud; Vollaire, Christian
2018-05-01
Electromagnetic interference (EMI) filters design is a rather difficult task where engineers have to choose adequate magnetic materials, design the magnetic circuit and choose the size and number of turns. The final design must achieve the attenuation requirements (constraints) and has to be as compact as possible (goal). Alternating current (AC) analysis is a powerful tool to predict global impedance or attenuation of any filter. However, AC analysis are generally performed without taking into account the frequency-dependent complex permeability behaviour of soft magnetic materials. That's why, we developed two frequency-dependent complex permeability models able to be included into SPICE models. After an identification process, the performances of each model are compared to measurements made on a realistic EMI filter prototype in common mode (CM) and differential mode (DM) to see the benefit of the approach. Simulation results are in good agreement with the measured ones especially in the middle frequency range.
RELAP5-3D Code Includes ATHENA Features and Models
International Nuclear Information System (INIS)
Riemke, Richard A.; Davis, Cliff B.; Schultz, Richard R.
2006-01-01
Version 2.3 of the RELAP5-3D computer program includes all features and models previously available only in the ATHENA version of the code. These include the addition of new working fluids (i.e., ammonia, blood, carbon dioxide, glycerol, helium, hydrogen, lead-bismuth, lithium, lithium-lead, nitrogen, potassium, sodium, and sodium-potassium) and a magnetohydrodynamic model that expands the capability of the code to model many more thermal-hydraulic systems. In addition to the new working fluids along with the standard working fluid water, one or more noncondensable gases (e.g., air, argon, carbon dioxide, carbon monoxide, helium, hydrogen, krypton, nitrogen, oxygen, SF 6 , xenon) can be specified as part of the vapor/gas phase of the working fluid. These noncondensable gases were in previous versions of RELAP5-3D. Recently four molten salts have been added as working fluids to RELAP5-3D Version 2.4, which has had limited release. These molten salts will be in RELAP5-3D Version 2.5, which will have a general release like RELAP5-3D Version 2.3. Applications that use these new features and models are discussed in this paper. (authors)
Double-gate junctionless transistor model including short-channel effects
International Nuclear Information System (INIS)
Paz, B C; Pavanello, M A; Ávila-Herrera, F; Cerdeira, A
2015-01-01
This work presents a physically based model for double-gate junctionless transistors (JLTs), continuous in all operation regimes. To describe short-channel transistors, short-channel effects (SCEs), such as increase of the channel potential due to drain bias, carrier velocity saturation and mobility degradation due to vertical and longitudinal electric fields, are included in a previous model developed for long-channel double-gate JLTs. To validate the model, an analysis is made by using three-dimensional numerical simulations performed in a Sentaurus Device Simulator from Synopsys. Different doping concentrations, channel widths and channel lengths are considered in this work. Besides that, the series resistance influence is numerically included and validated for a wide range of source and drain extensions. In order to check if the SCEs are appropriately described, besides drain current, transconductance and output conductance characteristics, the following parameters are analyzed to demonstrate the good agreement between model and simulation and the SCEs occurrence in this technology: threshold voltage (V TH ), subthreshold slope (S) and drain induced barrier lowering. (paper)
Refitting density dependent relativistic model parameters including Center-of-Mass corrections
International Nuclear Information System (INIS)
Avancini, Sidney S.; Marinelli, Jose R.; Carlson, Brett Vern
2011-01-01
Full text: Relativistic mean field models have become a standard approach for precise nuclear structure calculations. After the seminal work of Serot and Walecka, which introduced a model Lagrangian density where the nucleons interact through the exchange of scalar and vector mesons, several models were obtained through its generalization, including other meson degrees of freedom, non-linear meson interactions, meson-meson interactions, etc. More recently density dependent coupling constants were incorporated into the Walecka-like models, which are then extensively used. In particular, for these models a connection with the density functional theory can be established. Due to the inherent difficulties presented by field theoretical models, only the mean field approximation is used for the solution of these models. In order to calculate finite nuclei properties in the mean field approximation, a reference set has to be fixed and therefore the translational symmetry is violated. It is well known that in such case spurious effects due to the center-of-mass (COM) motion are present, which are more pronounced for light nuclei. In a previous work we have proposed a technique based on the Pierls-Yoccoz projection operator applied to the mean-field relativistic solution, in order to project out spurious COM contributions. In this work we obtain a new fitting for the density dependent parameters of a density dependent hadronic model, taking into account the COM corrections. Our fitting is obtained taking into account the charge radii and binding energies for He 4 , O 16 , Ca 40 , Ca 48 , Ni 56 , Ni 68 , Sn 100 , Sn 132 and Pb 208 . We show that the nuclear observables calculated using our fit are of a quality comparable to others that can be found in the literature, with the advantage that now a translational invariant many-body wave function is at our disposal. (author)
Including policy and management in socio-hydrology models: initial conceptualizations
Hermans, Leon; Korbee, Dorien
2017-04-01
Socio-hydrology studies the interactions in coupled human-water systems. So far, the use of dynamic models that capture the direct feedback between societal and hydrological systems has been dominant. What has not yet been included with any particular emphasis, is the policy or management layer, which is a central element in for instance integrated water resources management (IWRM) or adaptive delta management (ADM). Studying the direct interactions between human-water systems generates knowledges that eventually helps influence these interactions in ways that may ensure better outcomes - for society and for the health and sustainability of water systems. This influence sometimes occurs through spontaneous emergence, uncoordinated by societal agents - private sector, citizens, consumers, water users. However, the term 'management' in IWRM and ADM also implies an additional coordinated attempt through various public actors. This contribution is a call to include the policy and management dimension more prominently into the research focus of the socio-hydrology field, and offers first conceptual variables that should be considered in attempts to include this policy or management layer in socio-hydrology models. This is done by drawing on existing frameworks to study policy processes throughout both planning and implementation phases. These include frameworks such as the advocacy coalition framework, collective learning and policy arrangements, which all emphasis longer-term dynamics and feedbacks between actor coalitions in strategic planning and implementation processes. A case about longter-term dynamics in the management of the Haringvliet in the Netherlands is used to illustrate the paper.
International Nuclear Information System (INIS)
Spruch, G.M.; Spruch, L.
1974-01-01
The fundamentals of modern physics, including the basic physics and chemistry of the atom, elementary particles, cosmology, periodicity, and recent advances, are surveyed. The biology and chemistry of the life process is discussed to provide a background for considering the effects of atomic particles on living things. The uses of atomic power in space travel, merchant shipping, food preservation, desalination, and nuclear clocks are explored. (Pollut. Abstr.)
SPheno 3.1: extensions including flavour, CP-phases and models beyond the MSSM
Porod, W.; Staub, F.
2012-11-01
We describe recent extensions of the program SPhenoincluding flavour aspects, CP-phases, R-parity violation and low energy observables. In case of flavour mixing all masses of supersymmetric particles are calculated including the complete flavour structure and all possible CP-phases at the 1-loop level. We give details on implemented seesaw models, low energy observables and the corresponding extension of the SUSY Les Houches Accord. Moreover, we comment on the possibilities to include MSSM extensions in SPheno. Catalogue identifier: ADRV_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADRV_v2_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 154062 No. of bytes in distributed program, including test data, etc.: 1336037 Distribution format: tar.gz Programming language: Fortran95. Computer: PC running under Linux, should run in every Unix environment. Operating system: Linux, Unix. Classification: 11.6. Catalogue identifier of previous version: ADRV_v1_0 Journal reference of previous version: Comput. Phys. Comm. 153(2003)275 Does the new version supersede the previous version?: Yes Nature of problem: The first issue is the determination of the masses and couplings of supersymmetric particles in various supersymmetric models, the R-parity conserved MSSM with generation mixing and including CP-violating phases, various seesaw extensions of the MSSM and the MSSM with bilinear R-parity breaking. Low energy data on Standard Model fermion masses, gauge couplings and electroweak gauge boson masses serve as constraints. Radiative corrections from supersymmetric particles to these inputs must be calculated. Theoretical constraints on the soft SUSY breaking parameters from a high scale theory are imposed and the parameters at the electroweak scale are obtained from the
International Nuclear Information System (INIS)
2015-11-01
The demands on nuclear fuel have recently been increasing, and include transient regimes, higher discharge burnup and longer fuel cycles. This has resulted in an increase of loads on fuel and core internals. In order to satisfy these demands while ensuring compliance with safety criteria, new national and international programmes have been launched and advanced modelling codes are being developed. The Fukushima Daiichi accident has particularly demonstrated the need for adequate analysis of all aspects of fuel performance to prevent a failure and also to predict fuel behaviour were an accident to occur.This publication presents the Proceedings of the Technical Meeting on Modelling of Water Cooled Fuel Including Design Basis and Severe Accidents, which was hosted by the Nuclear Power Institute of China (NPIC) in Chengdu, China, following the recommendation made in 2013 at the IAEA Technical Working Group on Fuel Performance and Technology. This recommendation was in agreement with IAEA mid-term initiatives, linked to the post-Fukushima IAEA Nuclear Safety Action Plan, as well as the forthcoming Coordinated Research Project (CRP) on Fuel Modelling in Accident Conditions. At the technical meeting in Chengdu, major areas and physical phenomena, as well as types of code and experiment to be studied and used in the CRP, were discussed. The technical meeting provided a forum for international experts to review the state of the art of code development for modelling fuel performance of nuclear fuel for water cooled reactors with regard to steady state and transient conditions, and for design basis and early phases of severe accidents, including experimental support for code validation. A round table discussion focused on the needs and perspectives on fuel modelling in accident conditions. This meeting was the ninth in a series of IAEA meetings, which reflects Member States’ continuing interest in nuclear fuel issues. The previous meetings were held in 1980 (jointly with
International Nuclear Information System (INIS)
Suh, K.Y.
1989-10-01
A new in-vessel fission product release model has been developed and implemented to perform best-estimate calculations of realistic source terms including fuel morphology effects. The proposed bulk mass transfer correlation determines the product of fission product release and equiaxed grain size as a function of the inverse fuel temperature. The model accounts for the fuel-cladding interaction over the temperature range between 770 K and 3000 K in the steam environment. A separate driver has been developed for the in-vessel thermal hydraulic and fission product behavior models that were developed by the Department of Energy for the Modular Accident Analysis Package (MAAP). Calculational results of these models have been compared to the results of the Power Burst Facility Severe Fuel Damage tests. The code predictions utilizing the mass transfer correlation agreed with the experimentally determined fractional release rates during the course of the heatup, power hold, and cooldown phases of the high temperature transients. Compared to such conventional literature correlations as the steam oxidation model and the NUREG-0956 correlation, the mass transfer correlation resulted in lower and less rapid releases in closer agreement with the on-line and grab sample data from the Severe Fuel Damage tests. The proposed mass transfer correlation can be applied for best-estimate calculations of fission products release from the UO 2 fuel in both nominal and severe accident conditions. 15 refs., 10 figs., 2 tabs
Kim, Sun Jung; Yoo, Il Young
2016-03-01
The purpose of this study was to explain the health promotion behavior of Chinese international students in Korea using a structural equation model including acculturation factors. A survey using self-administered questionnaires was employed. Data were collected from 272 Chinese students who have resided in Korea for longer than 6 months. The data were analyzed using structural equation modeling. The p value of final model is .31. The fitness parameters of the final model such as goodness of fit index, adjusted goodness of fit index, normed fit index, non-normed fit index, and comparative fit index were more than .95. Root mean square of residual and root mean square error of approximation also met the criteria. Self-esteem, perceived health status, acculturative stress and acculturation level had direct effects on health promotion behavior of the participants and the model explained 30.0% of variance. The Chinese students in Korea with higher self-esteem, perceived health status, acculturation level, and lower acculturative stress reported higher health promotion behavior. The findings can be applied to develop health promotion strategies for this population. Copyright © 2016. Published by Elsevier B.V.
S5-4: Formal Modeling of Affordance in Human-Included Systems
Directory of Open Access Journals (Sweden)
Namhun Kim
2012-10-01
Full Text Available In spite of it being necessary for humans to consider modeling, analysis, and control of human-included systems, it has been considered a challenging problem because of the critical role of humans in complex systems and of humans' capability of executing unanticipated actions–both beneficial and detrimental ones. Thus, to provide systematic approaches to modeling human actions as a part of system behaviors, a formal modeling framework for human-involved systems in which humans play a controlling role based on their perceptual information is presented. The theory of affordance provides definitions of human actions and their associated properties; Finite State Automata (FSA based modeling is capable of mapping nondeterministic humans into computable components in the system representation. In this talk, we investigate the role of perception in human actions in the system operation and examine the representation of perceptual elements in affordance-based modeling formalism. The proposed framework is expected to capture the natural ways in which humans participate in the system as part of its operation. A human-machine cooperative manufacturing system control example and a human agent simulation example will be introduced for the illustrative purposes at the end of the presentation.
Protein Nano-Object Integrator (ProNOI for generating atomic style objects for molecular modeling
Directory of Open Access Journals (Sweden)
Smith Nicholas
2012-12-01
Full Text Available Abstract Background With the progress of nanotechnology, one frequently has to model biological macromolecules simultaneously with nano-objects. However, the atomic structures of the nano objects are typically not available or they are solid state entities. Because of that, the researchers have to investigate such nano systems by generating models of the nano objects in a manner that the existing software be able to carry the simulations. In addition, it should allow generating composite objects with complex shape by combining basic geometrical figures and embedding biological macromolecules within the system. Results Here we report the Protein Nano-Object Integrator (ProNOI which allows for generating atomic-style geometrical objects with user desired shape and dimensions. Unlimited number of objects can be created and combined with biological macromolecules in Protein Data Bank (PDB format file. Once the objects are generated, the users can use sliders to manipulate their shape, dimension and absolute position. In addition, the software offers the option to charge the objects with either specified surface or volumetric charge density and to model them with user-desired dielectric constants. According to the user preference, the biological macromolecule atoms can be assigned charges and radii according to four different force fields: Amber, Charmm, OPLS and PARSE. The biological macromolecules and the atomic-style objects are exported as a position, charge and radius (PQR file, or if a default dielectric constant distribution is not selected, it is exported as a position, charge, radius and epsilon (PQRE file. As illustration of the capabilities of the ProNOI, we created a composite object in a shape of a robot, aptly named the Clemson Robot, whose parts are charged with various volumetric charge densities and holds the barnase-barstar protein complex in its hand. Conclusions The Protein Nano-Object Integrator (ProNOI is a convenient tool for
Energy Technology Data Exchange (ETDEWEB)
Zhao, Mei; Wang, Guomin; Hendon, Harry H.; Alves, Oscar [Bureau of Meteorology, Centre for Australian Weather and Climate Research, Melbourne (Australia)
2011-04-15
Impacts on the coupled variability of the Indo-Pacific by including the effects of surface currents on surface stress are explored in four extended integrations of an experimental version of the Bureau of Meteorology's coupled seasonal forecast model POAMA. The first pair of simulations differs only in their treatment of momentum coupling: one version includes the effects of surface currents on the surface stress computation and the other does not. The version that includes the effect of surface currents has less mean-state bias in the equatorial Pacific cold tongue but produces relatively weak coupled variability in the Tropics, especially that related to the Indian Ocean dipole (IOD) and El Nino/Southern Oscillation (ENSO). The version without the effects of surface currents has greater bias in the Pacific cold tongue but stronger IOD and ENSO variability. In order to diagnose the role of changes in local coupling from changes in remote forcing by ENSO for causing changes in IOD variability, a second set of simulations is conducted where effects of surface currents are included only in the Indian Ocean and only in the Pacific Ocean. IOD variability is found to be equally reduced by inclusion of the local effects of surface currents in the Indian Ocean and by the reduction of ENSO variability as a result of including effects of surface currents in the Pacific. Some implications of these results for predictability of the IOD and its dependence on ENSO, and for ocean subsurface data assimilation are discussed. (orig.)
International Nuclear Information System (INIS)
Murakami, I.; Sakaue, H.A.; Suzuki, C.; Kato, D.; Goto, M.; Tamura, N.; Sudo, S.; Morita, S.
2014-10-01
Quantitative tungsten study with reliable atomic modeling is important for successful achievement of ITER and fusion reactors. We have developed tungsten atomic modeling for understanding the tungsten behavior in fusion plasmas. The modeling is applied to the analysis of tungsten spectra observed from currentless plasmas of the Large Helical Device (LHD) with tungsten pellet injection. We found that extreme ultraviolet (EUV) lines of W 24+ to W 33+ ions are very sensitive to electron temperature (Te) and useful to examine the tungsten behavior in edge plasmas. Based on the first quantitative analysis of measured spatial profile of W 44+ ion, the tungsten concentration is determined to be n(W 44+ )/n e = 1.4x10 -4 and the total radiation loss is estimated as ∼4 MW, of which the value is roughly half the total NBI power. (author)
Energy Technology Data Exchange (ETDEWEB)
Mishra, R.; Beg, F. N. [Center for Energy Research, University of California, San Diego, California 92093 (United States); Leblanc, P.; Sentoku, Y. [Department of Physics, University of Nevada, Reno, Nevada 89557 (United States); Wei, M. S. [General Atomics, San Diego, California 92121 (United States)
2013-07-15
Fully relativistic collisional Particle-in-Cell (PIC) code, PICLS, has been developed to study extreme energy density conditions produced in intense laser-solid interaction. Recent extensions to PICLS, such as the implementation of dynamic ionization, binary collisions in a partially ionized plasma, and radiative losses, enhance the efficacy of simulating intense laser plasma interaction and subsequent energy transport in resistive media. Different ionization models are introduced and benchmarked against each other to check the suitability of the model. The atomic physics models are critical to determine the energy deposition and transport in dense plasmas, especially when they consist of high Z (atomic number) materials. Finally we demonstrate the electron transport simulations to show the importance of target material on fast electron dynamics.
A model for the stabilization of atomic hydrogen centers in borate glasses
International Nuclear Information System (INIS)
Pontuschka, W.M.; Isotani, S.; Furtado, W.W.; Piccini, A.; Rabbani, S.R.
1989-04-01
A model describing the trapping site of the interstitial atomic hydrogen (H sup(0) sub(i) in borate glasses x-irradiated at 77 K is proposed. The hydrogen atom is stabilized at the centers of oxygen polygons belonging to B-O ring structures in the glass network by van der Waals forces. The previously reported H sup(0) sub(i) isothermal decay experimental data are discussed in the light of this microscopic model. A coupled differential equation system describing the possible reactions was numerically solved by means of Runge-Kutta's method. The parameter best fit was found by trial and error. The untrapping parameter provided an activation energy of 0.7 x 10 sup(-19) J, in good agreement with the calculated results for dispersion interactions between the stabilized atomic hydrogen and the neighbouring oxygen atoms at the vertices of hexagonal and heptagonal structures. The retrapping and recombination parameters were found to be correlated to (T sup1/2) - T sup(1/2) sub(0)) where t sub(0)=179 K is a cutoff temperature for the kinetics process. (author)
Winters, C.; Eckert, Z.; Yin, Z.; Frederickson, K.; Adamovich, I. V.
2018-01-01
This work presents the results of number density measurements of metastable Ar atoms and ground state H atoms in diluted mixtures of H2 and O2 with Ar, as well as ground state O atoms in diluted H2-O2-Ar, CH4-O2-Ar, C3H8-O2-Ar, and C2H4-O2-Ar mixtures excited by a repetitive nanosecond pulse discharge. The measurements have been made in a nanosecond pulse, double dielectric barrier discharge plasma sustained in a flow reactor between two plane electrodes encapsulated within dielectric material, at an initial temperature of 500 K and pressures ranging from 300 Torr to 700 Torr. Metastable Ar atom number density distribution in the afterglow is measured by tunable diode laser absorption spectroscopy, and used to characterize plasma uniformity. Temperature rise in the reacting flow is measured by Rayleigh scattering. H atom and O atom number densities are measured by two-photon absorption laser induced fluorescence. The results are compared with kinetic model predictions, showing good agreement, with the exception of extremely lean mixtures. O atoms and H atoms in the plasma are produced mainly during quenching of electronically excited Ar atoms generated by electron impact. In H2-Ar and O2-Ar mixtures, the atoms decay by three-body recombination. In H2-O2-Ar, CH4-O2-Ar, and C3H8-O2-Ar mixtures, O atoms decay in a reaction with OH, generated during H atom reaction with HO2, with the latter produced by three-body H atom recombination with O2. The net process of O atom decay is O + H → OH, such that the decay rate is controlled by the amount of H atoms produced in the discharge. In extra lean mixtures of propane and ethylene with O2-Ar the model underpredicts the O atom decay rate. At these conditions, when fuel is completely oxidized by the end of the discharge burst, the net process of O atom decay, O + O → O2, becomes nearly independent of H atom number density. Lack of agreement with the data at these conditions is
Finite-temperature stress calculations in atomic models using moments of position
Parthasarathy, Ranganathan; Misra, Anil; Ouyang, Lizhi
2018-07-01
Continuum modeling of finite temperature mechanical behavior of atomic systems requires refined description of atomic motions. In this paper, we identify additional kinematical quantities that are relevant for a more accurate continuum description as the system is subjected to step-wise loading. The presented formalism avoids the necessity for atomic trajectory mapping with deformation, provides the definitions of the kinematic variables and their conjugates in real space, and simplifies local work conjugacy. The total work done on an atom under deformation is decomposed into the work corresponding to changing its equilibrium position and work corresponding to changing its second moment about equilibrium position. Correspondingly, we define two kinematic variables: a deformation gradient tensor and a vibration tensor, and derive their stress conjugates, termed here as static and vibration stresses, respectively. The proposed approach is validated using MD simulation in NVT ensembles for fcc aluminum subjected to uniaxial extension. The observed evolution of second moments in the MD simulation with macroscopic deformation is not directly related to the transformation of atomic trajectories through the deformation gradient using generator functions. However, it is noteworthy that deformation leads to a change in the second moment of the trajectories. Correspondingly, the vibration part of the Piola stress becomes particularly significant at high temperature and high tensile strain as the crystal approaches the softening limit. In contrast to the eigenvectors of the deformation gradient, the eigenvectors of the vibration tensor show strong spatial heterogeneity in the vicinity of softening. More importantly, the elliptic distribution of local atomic density transitions to a dumbbell shape, before significant non-affinity in equilibrium positions has occurred.
A new model for including the effect of fly ash on biochemical methane potential.
Gertner, Pablo; Huiliñir, César; Pinto-Villegas, Paula; Castillo, Alejandra; Montalvo, Silvio; Guerrero, Lorna
2017-10-01
The modelling of the effect of trace elements on anaerobic digestion, and specifically the effect of fly ash, has been scarcely studied. Thus, the present work was aimed at the development of a new function that allows accumulated methane models to predict the effect of FA on the volume of methane accumulation. For this, purpose five fly ash concentrations (10, 25, 50, 250 and 500mg/L) using raw and pre-treated sewage sludge were used to calibrate the new function, while three fly ash concentrations were used (40, 150 and 350mg/L) for validation. Three models for accumulated methane volume (the modified Gompertz equation, the logistic function, and the transfer function) were evaluated. The results showed that methane production increased in the presence of FA when the sewage sludge was not pre-treated, while with pretreated sludge there is inhibition of methane production at FA concentrations higher than 50mg/L. In the calibration of the proposed function, it fits well with the experimental data under all the conditions, including the inhibition and stimulating zones, with the values of the parameters of the methane production models falling in the range of those reported in the literature. For validation experiments, the model succeeded in representing the behavior of new experiments in both the stimulating and inhibiting zones, with NRMSE and R 2 ranging from 0.3577 to 0.03714 and 0.2209 to 0.9911, respectively. Thus, the proposed model is robust and valid for the studied conditions. Copyright © 2017 Elsevier Ltd. All rights reserved.
Models of epidemics: when contact repetition and clustering should be included
Directory of Open Access Journals (Sweden)
Scholz Roland W
2009-06-01
Full Text Available Abstract Background The spread of infectious disease is determined by biological factors, e.g. the duration of the infectious period, and social factors, e.g. the arrangement of potentially contagious contacts. Repetitiveness and clustering of contacts are known to be relevant factors influencing the transmission of droplet or contact transmitted diseases. However, we do not yet completely know under what conditions repetitiveness and clustering should be included for realistically modelling disease spread. Methods We compare two different types of individual-based models: One assumes random mixing without repetition of contacts, whereas the other assumes that the same contacts repeat day-by-day. The latter exists in two variants, with and without clustering. We systematically test and compare how the total size of an outbreak differs between these model types depending on the key parameters transmission probability, number of contacts per day, duration of the infectious period, different levels of clustering and varying proportions of repetitive contacts. Results The simulation runs under different parameter constellations provide the following results: The difference between both model types is highest for low numbers of contacts per day and low transmission probabilities. The number of contacts and the transmission probability have a higher influence on this difference than the duration of the infectious period. Even when only minor parts of the daily contacts are repetitive and clustered can there be relevant differences compared to a purely random mixing model. Conclusion We show that random mixing models provide acceptable estimates of the total outbreak size if the number of contacts per day is high or if the per-contact transmission probability is high, as seen in typical childhood diseases such as measles. In the case of very short infectious periods, for instance, as in Norovirus, models assuming repeating contacts will also behave
Particle-based modeling of heterogeneous chemical kinetics including mass transfer
Sengar, A.; Kuipers, J. A. M.; van Santen, Rutger A.; Padding, J. T.
2017-08-01
Connecting the macroscopic world of continuous fields to the microscopic world of discrete molecular events is important for understanding several phenomena occurring at physical boundaries of systems. An important example is heterogeneous catalysis, where reactions take place at active surfaces, but the effective reaction rates are determined by transport limitations in the bulk fluid and reaction limitations on the catalyst surface. In this work we study the macro-micro connection in a model heterogeneous catalytic reactor by means of stochastic rotation dynamics. The model is able to resolve the convective and diffusive interplay between participating species, while including adsorption, desorption, and reaction processes on the catalytic surface. Here we apply the simulation methodology to a simple straight microchannel with a catalytic strip. Dimensionless Damkohler numbers are used to comment on the spatial concentration profiles of reactants and products near the catalyst strip and in the bulk. We end the discussion with an outlook on more complicated geometries and increasingly complex reactions.
Analysis of electronic models for solar cells including energy resolved defect densities
Energy Technology Data Exchange (ETDEWEB)
Glitzky, Annegret
2010-07-01
We introduce an electronic model for solar cells including energy resolved defect densities. The resulting drift-diffusion model corresponds to a generalized van Roosbroeck system with additional source terms coupled with ODEs containing space and energy as parameters for all defect densities. The system has to be considered in heterostructures and with mixed boundary conditions from device simulation. We give a weak formulation of the problem. If the boundary data and the sources are compatible with thermodynamic equilibrium the free energy along solutions decays monotonously. In other cases it may be increasing, but we estimate its growth. We establish boundedness and uniqueness results and prove the existence of a weak solution. This is done by considering a regularized problem, showing its solvability and the boundedness of its solutions independent of the regularization level. (orig.)
Particle-based modeling of heterogeneous chemical kinetics including mass transfer.
Sengar, A; Kuipers, J A M; van Santen, Rutger A; Padding, J T
2017-08-01
Connecting the macroscopic world of continuous fields to the microscopic world of discrete molecular events is important for understanding several phenomena occurring at physical boundaries of systems. An important example is heterogeneous catalysis, where reactions take place at active surfaces, but the effective reaction rates are determined by transport limitations in the bulk fluid and reaction limitations on the catalyst surface. In this work we study the macro-micro connection in a model heterogeneous catalytic reactor by means of stochastic rotation dynamics. The model is able to resolve the convective and diffusive interplay between participating species, while including adsorption, desorption, and reaction processes on the catalytic surface. Here we apply the simulation methodology to a simple straight microchannel with a catalytic strip. Dimensionless Damkohler numbers are used to comment on the spatial concentration profiles of reactants and products near the catalyst strip and in the bulk. We end the discussion with an outlook on more complicated geometries and increasingly complex reactions.
Effect of including decay chains on predictions of equilibrium-type terrestrial food chain models
International Nuclear Information System (INIS)
Kirchner, G.
1990-01-01
Equilibrium-type food chain models are commonly used for assessing the radiological impact to man from environmental releases of radionuclides. Usually these do not take into account build-up of radioactive decay products during environmental transport. This may be a potential source of underprediction. For estimating consequences of this simplification, the equations of an internationally recognised terrestrial food chain model have been extended to include decay chains of variable length. Example calculations show that for releases from light water reactors as expected both during routine operation and in the case of severe accidents, the build-up of decay products during environmental transport is generally of minor importance. However, a considerable number of radionuclides of potential radiological significance have been identified which show marked contributions of decay products to calculated contamination of human food and resulting radiation dose rates. (author)
Jilg, Andreas; Seifert, Thomas
2018-05-01
Hot work tools are subjected to complex thermal and mechanical loads during hot forming processes. Locally, the stresses can exceed the material's yield strength in highly loaded areas as e.g. in small radii in die cavities. To sustain the high loads, the hot forming tools are typically made of martensitic hot work steels. While temperatures for annealing of the tool steels usually lie in the range between 400 and 600 °C, the steels may experience even higher temperatures during hot forming, resulting in softening of the material due to coarsening of strengthening particles. In this paper, a temperature dependent cyclic plasticity model for the martensitic hot work tool steel 1.2367 (X38CrMoV5-3) is presented that includes softening due to particle coarsening and that can be applied in finite-element calculations to assess the effect of softening on the thermomechanical fatigue life of hot work tools. To this end, a kinetic model for the evolution of the mean size of secondary carbides based on Ostwald ripening is coupled with a cyclic plasticity model with kinematic hardening. Mechanism-based relations are developed to describe the dependency of the mechanical properties on carbide size and temperature. The material properties of the mechanical and kinetic model are determined on the basis of tempering hardness curves as well as monotonic and cyclic tests.
Yoshihara, Lena; Roth, Christian J; Wall, Wolfgang A
2017-04-01
In this article, a novel approach is presented for combining standard fluid-structure interaction with additional volumetric constraints to model fluid flow into and from homogenised solid domains. The proposed algorithm is particularly interesting for investigations in the field of respiratory mechanics as it enables the mutual coupling of airflow in the conducting part and local tissue deformation in the respiratory part of the lung by means of a volume constraint. In combination with a classical monolithic fluid-structure interaction approach, a comprehensive model of the human lung can be established that will be useful to gain new insights into respiratory mechanics in health and disease. To illustrate the validity and versatility of the novel approach, three numerical examples including a patient-specific lung model are presented. The proposed algorithm proves its capability of computing clinically relevant airflow distribution and tissue strain data at a level of detail that is not yet achievable, neither with current imaging techniques nor with existing computational models. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.
A generalized model for optimal transport of images including dissipation and density modulation
Maas, Jan
2015-11-01
© EDP Sciences, SMAI 2015. In this paper the optimal transport and the metamorphosis perspectives are combined. For a pair of given input images geodesic paths in the space of images are defined as minimizers of a resulting path energy. To this end, the underlying Riemannian metric measures the rate of transport cost and the rate of viscous dissipation. Furthermore, the model is capable to deal with strongly varying image contrast and explicitly allows for sources and sinks in the transport equations which are incorporated in the metric related to the metamorphosis approach by Trouvé and Younes. In the non-viscous case with source term existence of geodesic paths is proven in the space of measures. The proposed model is explored on the range from merely optimal transport to strongly dissipative dynamics. For this model a robust and effective variational time discretization of geodesic paths is proposed. This requires to minimize a discrete path energy consisting of a sum of consecutive image matching functionals. These functionals are defined on corresponding pairs of intensity functions and on associated pairwise matching deformations. Existence of time discrete geodesics is demonstrated. Furthermore, a finite element implementation is proposed and applied to instructive test cases and to real images. In the non-viscous case this is compared to the algorithm proposed by Benamou and Brenier including a discretization of the source term. Finally, the model is generalized to define discrete weighted barycentres with applications to textures and objects.
Habitability of super-Earth planets around other suns: models including Red Giant Branch evolution.
von Bloh, W; Cuntz, M; Schröder, K-P; Bounama, C; Franck, S
2009-01-01
The unexpected diversity of exoplanets includes a growing number of super-Earth planets, i.e., exoplanets with masses of up to several Earth masses and a similar chemical and mineralogical composition as Earth. We present a thermal evolution model for a 10 Earth-mass planet orbiting a star like the Sun. Our model is based on the integrated system approach, which describes the photosynthetic biomass production and takes into account a variety of climatological, biogeochemical, and geodynamical processes. This allows us to identify a so-called photosynthesis-sustaining habitable zone (pHZ), as determined by the limits of biological productivity on the planetary surface. Our model considers solar evolution during the main-sequence stage and along the Red Giant Branch as described by the most recent solar model. We obtain a large set of solutions consistent with the principal possibility of life. The highest likelihood of habitability is found for "water worlds." Only mass-rich water worlds are able to realize pHZ-type habitability beyond the stellar main sequence on the Red Giant Branch.
Empirical Validation of a Thermal Model of a Complex Roof Including Phase Change Materials
Directory of Open Access Journals (Sweden)
Stéphane Guichard
2015-12-01
Full Text Available This paper deals with the empirical validation of a building thermal model of a complex roof including a phase change material (PCM. A mathematical model dedicated to PCMs based on the heat apparent capacity method was implemented in a multi-zone building simulation code, the aim being to increase the understanding of the thermal behavior of the whole building with PCM technologies. In order to empirically validate the model, the methodology is based both on numerical and experimental studies. A parametric sensitivity analysis was performed and a set of parameters of the thermal model has been identified for optimization. The use of the generic optimization program called GenOpt® coupled to the building simulation code enabled to determine the set of adequate parameters. We first present the empirical validation methodology and main results of previous work. We then give an overview of GenOpt® and its coupling with the building simulation code. Finally, once the optimization results are obtained, comparisons of the thermal predictions with measurements are found to be acceptable and are presented.
International Nuclear Information System (INIS)
Anon.
1976-01-01
Research activities in atomic physics at Lawrence Berkeley Laboratory during 1976 are described. Topics covered include: experiments on stored ions; test for parity violation in neutral weak currents; energy conservation and astrophysics; atomic absorption spectroscopy, atomic and molecular detectors; theoretical studies of quantum electrodynamics and high-z ions; atomic beam magnetic resonance; radiative decay from the 2 3 Po, 2 levels of helium-like argon; quenching of the metastable 2S/sub 1/2/ state of hydrogen-like argon in an external electric field; and lifetime of the 2 3 Po level of helium-like krypton
Boullata, Joseph I; Holcombe, Beverly; Sacks, Gordon; Gervasio, Jane; Adams, Stephen C; Christensen, Michael; Durfee, Sharon; Ayers, Phil; Marshall, Neil; Guenter, Peggi
2016-08-01
Parenteral nutrition (PN) is a high-alert medication with a complex drug use process. Key steps in the process include the review of each PN prescription followed by the preparation of the formulation. The preparation step includes compounding the PN or activating a standardized commercially available PN product. The verification and review, as well as preparation of this complex therapy, require competency that may be determined by using a standardized process for pharmacists and for pharmacy technicians involved with PN. An American Society for Parenteral and Enteral Nutrition (ASPEN) standardized model for PN order review and PN preparation competencies is proposed based on a competency framework, the ASPEN-published interdisciplinary core competencies, safe practice recommendations, and clinical guidelines, and is intended for institutions and agencies to use with their staff. © 2016 American Society for Parenteral and Enteral Nutrition.
DEFF Research Database (Denmark)
Rasmussen, Anders Rønne; Sørensen, Mads Peter; Gaididei, Yuri Borisovich
2010-01-01
A wave equation, that governs finite amplitude acoustic disturbances in a thermoviscous Newtonian fluid, and includes nonlinear terms up to second order, is proposed. The equation preserves the Hamiltonian structure of the fundamental fluid dynamical equations in the non dissipative limit. An exact...... thermoviscous shock solution is derived. This solution is, in an overall sense, equivalent to the Taylor shock solution of the Burgers equation. However, in contrast to the Burgers equation, the model equation considered here is capable to describe waves propagating in opposite directions. Studies of head...
A model for Huanglongbing spread between citrus plants including delay times and human intervention
Vilamiu, Raphael G. d'A.; Ternes, Sonia; Braga, Guilherme A.; Laranjeira, Francisco F.
2012-09-01
The objective of this work was to present a compartmental deterministic mathematical model for representing the dynamics of HLB disease in a citrus orchard, including delay in the disease's incubation phase in the plants, and a delay period on the nymphal stage of Diaphorina citri, the most important HLB insect vector in Brazil. Numerical simulations were performed to assess the possible impacts of human detection efficiency of symptomatic plants, as well as the influence of a long incubation period of HLB in the plant.
International Nuclear Information System (INIS)
Simon, G H; König, T; Heinke, L; Lichtenstein, L; Heyde, M; Freund, H-J
2011-01-01
We present an extensive atomic resolution frequency modulation dynamic force microscopy study of ultrathin aluminium oxide on a single crystalline NiAl(110) surface. One-dimensional surface defects produced by domain boundaries have been resolved. Images are presented for reflection domain boundaries (RDBs), four different types of antiphase domain boundaries, a nucleation-related translation domain boundary and also domain boundary junctions. New structures and aspects of the boundaries and their network are revealed and merged into a comprehensive picture of the defect arrangements. The alumina film also covers the substrate completely at the boundaries and their junctions and follows the structural building principles found in its unit cell. This encompasses square and rectangular groups of surface oxygen sites. The observed structural elements can be related to the electronic signature of the boundaries and therefore to the electronic defects associated with the boundaries. A coincidence site lattice predicted for the RDBs is in good agreement with experimental data. With Σ = 19 it can be considered to be of low-sigma type, which frequently coincides with special boundary properties. Images of asymmetric RDBs show points of good contact alternating with regions of nearly amorphous disorder in the oxygen sublattice. (paper)
Rivas, Elena; Lang, Raymond; Eddy, Sean R
2012-02-01
The standard approach for single-sequence RNA secondary structure prediction uses a nearest-neighbor thermodynamic model with several thousand experimentally determined energy parameters. An attractive alternative is to use statistical approaches with parameters estimated from growing databases of structural RNAs. Good results have been reported for discriminative statistical methods using complex nearest-neighbor models, including CONTRAfold, Simfold, and ContextFold. Little work has been reported on generative probabilistic models (stochastic context-free grammars [SCFGs]) of comparable complexity, although probabilistic models are generally easier to train and to use. To explore a range of probabilistic models of increasing complexity, and to directly compare probabilistic, thermodynamic, and discriminative approaches, we created TORNADO, a computational tool that can parse a wide spectrum of RNA grammar architectures (including the standard nearest-neighbor model and more) using a generalized super-grammar that can be parameterized with probabilities, energies, or arbitrary scores. By using TORNADO, we find that probabilistic nearest-neighbor models perform comparably to (but not significantly better than) discriminative methods. We find that complex statistical models are prone to overfitting RNA structure and that evaluations should use structurally nonhomologous training and test data sets. Overfitting has affected at least one published method (ContextFold). The most important barrier to improving statistical approaches for RNA secondary structure prediction is the lack of diversity of well-curated single-sequence RNA secondary structures in current RNA databases.
International Nuclear Information System (INIS)
Horvath, D.; Lambrecht, R.M.
1984-01-01
This bibliography on exotic atoms covers the years 1939 till 1982. The annual entries are headed by an introduction describing the state of affairs of the branch of science and listing the main applications in quantum electrodynamics, particle physics, nuclear physics, atomic physics, chemical physics and biological sciences. The bibliography includes an author index and a subject index. (Auth.)
Including sugar cane in the agro-ecosystem model ORCHIDEE-STICS
Valade, A.; Vuichard, N.; Ciais, P.; Viovy, N.
2010-12-01
With 4 million ha currently grown for ethanol in Brazil only, approximately half the global bioethanol production in 2005 (Smeets 2008), and a devoted land area expected to expand globally in the years to come, sugar cane is at the heart of the biofuel debate. Indeed, ethanol made from biomass is currently the most widespread option for alternative transportation fuels. It was originally promoted as a carbon neutral energy resource that could bring energy independence to countries and local opportunities to farmers, until attention was drawn to its environmental and socio-economical drawbacks. It is still not clear to which extent it is a solution or a contributor to climate change mitigation. Dynamic Global Vegetation models can help address these issues and quantify the potential impacts of biofuels on ecosystems at scales ranging from on-site to global. The global agro-ecosystem model ORCHIDEE describes water, carbon and energy exchanges at the soil-atmosphere interface for a limited number of natural and agricultural vegetation types. In order to integrate agricultural management to the simulations and to capture more accurately the specificity of crops' phenology, ORCHIDEE has been coupled with the agronomical model STICS. The resulting crop-oriented vegetation model ORCHIDEE-STICS has been used so far to simulate temperate crops such as wheat, corn and soybean. As a generic ecosystem model, each grid cell can include several vegetation types with their own phenology and management practices, making it suitable to spatial simulations. Here, ORCHIDEE-STICS is altered to include sugar cane as a new agricultural Plant functional Type, implemented and parametrized using the STICS approach. An on-site calibration and validation is then performed based on biomass and flux chamber measurements in several sites in Australia and variables such as LAI, dry weight, heat fluxes and respiration are used to evaluate the ability of the model to simulate the specific
Energy Technology Data Exchange (ETDEWEB)
Chu, Manh-Hung; Tian, Liang; Chaker, Ahmad; Skopin, Evgenii; Cantelli, Valentina; Ouled, Toufik; Boichot, Raphaël; Crisci, Alexandre; Lay, Sabine; Richard, Marie-Ingrid; Thomas, Olivier; Deschanvres, Jean-Luc; Renevier, Hubert; Fong, Dillon; Ciatto, Gianluca
2017-03-20
ZnO thin films are interesting for applications in several technological fields, including optoelectronics and renewable energies. Nanodevice applications require controlled synthesis of ZnO structures at nanometer scale, which can be achieved via atomic layer deposition (ALD). However, the mechanisms governing the initial stages of ALD had not been addressed until very recently. Investigations into the initial nucleation and growth as well as the atomic structure of the heterointerface are crucial to optimize the ALD process and understand the structure-property relationships for ZnO. We have used a complementary suite of in situ synchrotron x-ray techniques to investigate both the structural and chemical evolution during ZnO growth by ALD on two different substrates, i.e., SiO2 and Al2O3, which led us to formulate an atomistic model of the incipient growth of ZnO. The model relies on the formation of nanoscale islands of different size and aspect ratio and consequent disorder induced in the Zn neighbors' distribution. However, endorsement of our model requires testing and discussion of possible alternative models which could account for the experimental results. In this work, we review, test, and rule out several alternative models; the results confirm our view of the atomistic mechanisms at play, which influence the overall microstructure and resulting properties of the final thin film.
Moretti, Rocco; Lyskov, Sergey; Das, Rhiju; Meiler, Jens; Gray, Jeffrey J
2018-01-01
The Rosetta molecular modeling software package provides a large number of experimentally validated tools for modeling and designing proteins, nucleic acids, and other biopolymers, with new protocols being added continually. While freely available to academic users, external usage is limited by the need for expertise in the Unix command line environment. To make Rosetta protocols available to a wider audience, we previously created a web server called Rosetta Online Server that Includes Everyone (ROSIE), which provides a common environment for hosting web-accessible Rosetta protocols. Here we describe a simplification of the ROSIE protocol specification format, one that permits easier implementation of Rosetta protocols. Whereas the previous format required creating multiple separate files in different locations, the new format allows specification of the protocol in a single file. This new, simplified protocol specification has more than doubled the number of Rosetta protocols available under ROSIE. These new applications include pK a determination, lipid accessibility calculation, ribonucleic acid redesign, protein-protein docking, protein-small molecule docking, symmetric docking, antibody docking, cyclic toxin docking, critical binding peptide determination, and mapping small molecule binding sites. ROSIE is freely available to academic users at http://rosie.rosettacommons.org. © 2017 The Protein Society.
International Nuclear Information System (INIS)
Auger, P.; Pareige, P.; Akamatsu, M.; Van Duysen, J.C.
1993-01-01
In order to characterize the microstructural evolution of iron solid solution under irradiation, two pressure vessel steels irradiated in service conditions, and, for comparison, low copper model alloys irradiated with neutrons and electrons, have been studied through small angle neutron scattering and atom probe experiments. In Fe-Cu model alloys, copper clusters are formed containing uncertain proportions of iron. In the low copper industrial steels, the feature is more complex; solute atoms such as Ni, Mn and Si, sometimes associated with Cu, segregate as ''clouds'' more or less condensed in the iron solid solution. These silicides, or at least Si, Ni, Mn association, may facilitate the copper segregation although the initial iron matrix contains a low copper concentration. (authors). 24 refs., 3 figs., 2 tabs
Energy Technology Data Exchange (ETDEWEB)
Auger, P; Pareige, P [Rouen Univ., 76 - Mont-Saint-Aignan (France); Akamatsu, M; Van Duysen, J C [Electricite de France (EDF), 77 - Ecuelles (France)
1994-12-31
In order to characterize the microstructural evolution of iron solid solution under irradiation, two pressure vessel steels irradiated in service conditions, and, for comparison, low copper model alloys irradiated with neutrons and electrons, have been studied through small angle neutron scattering and atom probe experiments. In Fe-Cu model alloys, copper clusters are formed containing uncertain proportions of iron. In the low copper industrial steels, the feature is more complex; solute atoms such as Ni, Mn and Si, sometimes associated with Cu, segregate as ``clouds`` more or less condensed in the iron solid solution. These silicides, or at least Si, Ni, Mn association, may facilitate the copper segregation although the initial iron matrix contains a low copper concentration. (authors). 24 refs., 3 figs., 2 tabs.
Characterization of atom clusters in irradiated pressure vessel steels and model alloys
International Nuclear Information System (INIS)
Auger, P.; Pareige, P.; Akamatsu, M.; Van Duysen, J.C.
1993-12-01
In order to characterize the microstructural evolution of the iron solid solution under irradiation, two pressure vessel steels irradiated in service conditions and, for comparison, low copper model alloys irradiated with neutrons and electrons have been studied. The characterization has been carried out mainly thanks to small angle neutron scattering and atom probe experiments. Both techniques lead to the conclusion that clusters develop with irradiations. In Fe-Cu model alloys, copper clusters are formed containing uncertain proportions of iron. In the low copper industrial steels, the feature is more complex. Solute atoms like Ni, Mn and Si, sometimes associated with Cu, segregate as ''clouds'' more or less condensed in the iron solid solution. These silicides, or at least Si, Ni, Mn association, may facilitate the copper segregation although the initial iron matrix contains a low copper concentration. (authors). 24 refs., 3 figs., 2 tabs
MHD model including small-scale perturbations in a plasma with temperature variations
International Nuclear Information System (INIS)
Kuvshinov, B.N.; Mikhailovskii, A.B.
1996-01-01
The possibility is studied of using a hydrodynamic model to describe a magnetized plasma with density and temperature variations on scales that are arbitrary with respect to the ion Larmor radius. It is shown that the inertial component of the transverse ion thermal flux should be taken into account. This component is found from the collisionless kinetic equation. It can also be obtained from the equations of the Grad type. A set of two-dimensional hydrodynamic equations for ions is obtained with this component taken into account. These equations are used to derive model hydrodynamic expressions for the density and temperature variations. It is shown that, for large-scale perturbations (when the wavelengths are longer than the ion Larmor radius), the expressions derived coincide with the corresponding kinetic expressions and, for perturbations on sub-Larmor scales (when the wavelengths are shorter than the Larmor radius), they agree qualitatively. Hydrodynamic dispersion relations are derived for several types of drift waves with arbitrary wavenumbers. The range of applicability of the MHD model is determined from a comparison of these dispersion relations with the kinetic ones. It is noted that, on the basis of results obtained, drift effects can be included in numerical MHD codes for studying plasma instabilities in high-temperature regimes in tokamaks
International Nuclear Information System (INIS)
Wang, Y. T.; Xu, L. X.; Gui, Y. X.
2010-01-01
In this paper, we investigate the integrated Sachs-Wolfe effect in the quintessence cold dark matter model with constant equation of state and constant speed of sound in dark energy rest frame, including dark energy perturbation and its anisotropic stress. Comparing with the ΛCDM model, we find that the integrated Sachs-Wolfe (ISW)-power spectrums are affected by different background evolutions and dark energy perturbation. As we change the speed of sound from 1 to 0 in the quintessence cold dark matter model with given state parameters, it is found that the inclusion of dark energy anisotropic stress makes the variation of magnitude of the ISW source uncertain due to the anticorrelation between the speed of sound and the ratio of dark energy density perturbation contrast to dark matter density perturbation contrast in the ISW-source term. Thus, the magnitude of the ISW-source term is governed by the competition between the alterant multiple of (1+3/2xc-circumflex s 2 ) and that of δ de /δ m with the variation of c-circumflex s 2 .
A Hydrological Concept including Lateral Water Flow Compatible with the Biogeochemical Model ForSAFE
Directory of Open Access Journals (Sweden)
Giuliana Zanchi
2016-03-01
Full Text Available The study presents a hydrology concept developed to include lateral water flow in the biogeochemical model ForSAFE. The hydrology concept was evaluated against data collected at Svartberget in the Vindeln Research Forest in Northern Sweden. The results show that the new concept allows simulation of a saturated and an unsaturated zone in the soil as well as water flow that reaches the stream comparable to measurements. The most relevant differences compared to streamflow measurements are that the model simulates a higher base flow in winter and lower flow peaks after snowmelt. These differences are mainly caused by the assumptions made to regulate the percolation at the bottom of the simulated soil columns. The capability for simulating lateral flows and a saturated zone in ForSAFE can greatly improve the simulation of chemical exchange in the soil and export of elements from the soil to watercourses. Such a model can help improve the understanding of how environmental changes in the forest landscape will influence chemical loads to surface waters.
Modelling and control of a microgrid including photovoltaic and wind generation
Hussain, Mohammed Touseef
Extensive increase of distributed generation (DG) penetration and the existence of multiple DG units at distribution level have introduced the notion of micro-grid. This thesis develops a detailed non-linear and small-signal dynamic model of a microgrid that includes PV, wind and conventional small scale generation along with their power electronics interfaces and the filters. The models developed evaluate the amount of generation mix from various DGs for satisfactory steady state operation of the microgrid. In order to understand the interaction of the DGs on microgrid system initially two simpler configurations were considered. The first one consists of microalternator, PV and their electronics, and the second system consists of microalternator and wind system each connected to the power system grid. Nonlinear and linear state space model of each microgrid are developed. Small signal analysis showed that the large participation of PV/wind can drive the microgrid to the brink of unstable region without adequate control. Non-linear simulations are carried out to verify the results obtained through small-signal analysis. The role of the extent of generation mix of a composite microgrid consisting of wind, PV and conventional generation was investigated next. The findings of the smaller systems were verified through nonlinear and small signal modeling. A central supervisory capacitor energy storage controller interfaced through a STATCOM was proposed to monitor and enhance the microgrid operation. The potential of various control inputs to provide additional damping to the system has been evaluated through decomposition techniques. The signals identified to have damping contents were employed to design the supervisory control system. The controller gains were tuned through an optimal pole placement technique. Simulation studies demonstrate that the STATCOM voltage phase angle and PV inverter phase angle were the best inputs for enhanced stability boundaries.
Thiaw, Modou; Gascuel, Didier; Jouffre, Didier; Thiaw, Omar Thiom
2009-12-01
In Senegal, two stocks of white shrimp ( Penaeusnotialis) are intensively exploited, one in the north and another in the south. We used surplus production models including environmental effects to analyse their changes in abundance over the past 10 years and to estimate their Maximum Sustainable Yield (MSY) and the related fishing effort ( EMSY). First, yearly abundance indices were estimated from commercial statistics using GLM techniques. Then, two environmental indices were alternatively tested in the model: the coastal upwelling intensity from wind speeds provided by the SeaWifs database and the primary production derived from satellite infrared images of chlorophyll a. Models were fitted, with or without the environmental effect, to the 1996-2005 time series. They express stock abundance and catches as functions of the fishing effort and the environmental index (when considered). For the northern stock, fishing effort and abundance fluctuate over the period without any clear trends. The model based on the upwelling index explains 64.9% of the year-to-year variability. It shows that the stock was slightly overexploited in 2002-2003 and is now close to full exploitation. Stock abundance strongly depends on environmental conditions; consequently, the MSY estimate varies from 300 to 900 tons according to the upwelling intensity. For the southern stock, fishing effort has strongly increased over the past 10 years, while abundance has been reduced 4-fold. The environment has a significant effect on abundance but only explains a small part of the year-to-year variability. The best fit is obtained using the primary production index ( R2 = 0.75), and the stock is now significantly overfished regardless of environmental conditions. MSY varies from 1200 to 1800 tons according to environmental conditions. Finally, in northern Senegal, the upwelling is highly variable from year to year and constitutes the major factor determining productivity. In the south, hydrodynamic
Atomic reactor thermal engineering
International Nuclear Information System (INIS)
Kim, Gwang Ryong
1983-02-01
This book starts the introduction of atomic reactor thermal engineering including atomic reaction, chemical reaction, nuclear reaction neutron energy and soon. It explains heat transfer, heat production in the atomic reactor, heat transfer of fuel element in atomic reactor, heat transfer and flow of cooler, thermal design of atomic reactor, design of thermodynamics of atomic reactor and various. This deals with the basic knowledge of thermal engineering for atomic reactor.
3-D FEM Modeling of fiber/matrix interface debonding in UD composites including surface effects
International Nuclear Information System (INIS)
Pupurs, A; Varna, J
2012-01-01
Fiber/matrix interface debond growth is one of the main mechanisms of damage evolution in unidirectional (UD) polymer composites. Because for polymer composites the fiber strain to failure is smaller than for the matrix multiple fiber breaks occur at random positions when high mechanical stress is applied to the composite. The energy released due to each fiber break is usually larger than necessary for the creation of a fiber break therefore a partial debonding of fiber/matrix interface is typically observed. Thus the stiffness reduction of UD composite is contributed both from the fiber breaks and from the interface debonds. The aim of this paper is to analyze the debond growth in carbon fiber/epoxy and glass fiber/epoxy UD composites using fracture mechanics principles by calculation of energy release rate G II . A 3-D FEM model is developed for calculation of energy release rate for fiber/matrix interface debonds at different locations in the composite including the composite surface region where the stress state differs from the one in the bulk composite. In the model individual partially debonded fiber is surrounded by matrix region and embedded in a homogenized composite.
Challenges of including nitrogen effects on decomposition in earth system models
Hobbie, S. E.
2011-12-01
Despite the importance of litter decomposition for ecosystem fertility and carbon balance, key uncertainties remain about how this fundamental process is affected by nitrogen (N) availability. Nevertheless, resolving such uncertainties is critical for mechanistic inclusion of such processes in earth system models, towards predicting the ecosystem consequences of increased anthropogenic reactive N. Towards that end, we have conducted a series of experiments examining nitrogen effects on litter decomposition. We found that both substrate N and externally supplied N (regardless of form) accelerated the initial decomposition rate. Faster initial decomposition rates were linked to the higher activity of carbohydrate-degrading enzymes associated with externally supplied N and the greater relative abundances of Gram negative and Gram positive bacteria associated with green leaves and externally supplied organic N (assessed using phospholipid fatty acid analysis, PLFA). By contrast, later in decomposition, externally supplied N slowed decomposition, increasing the fraction of slowly decomposing litter and reducing lignin-degrading enzyme activity and relative abundances of Gram negative and Gram positive bacteria. Our results suggest that elevated atmospheric N deposition may have contrasting effects on the dynamics of different soil carbon pools, decreasing mean residence times of active fractions comprising very fresh litter, while increasing those of more slowly decomposing fractions including more processed litter. Incorporating these contrasting effects of N on decomposition processes into models is complicated by lingering uncertainties about how these effects generalize across ecosystems and substrates.
Energy Technology Data Exchange (ETDEWEB)
Chen, Lingen; Kan, Xuxian; Sun, Fengrui; Wu, Feng [College of Naval Architecture and Power, Naval University of Engineering, Wuhan 430033 (China)
2013-07-01
The operation of a universal steady flow endoreversible refrigeration cycle model consisting of a constant thermal-capacity heating branch, two constant thermal-capacity cooling branches and two adiabatic branches is viewed as a production process with exergy as its output. The finite time exergoeconomic performance optimization of the refrigeration cycle is investigated by taking profit rate optimization criterion as the objective. The relations between the profit rate and the temperature ratio of working fluid, between the COP (coefficient of performance) and the temperature ratio of working fluid, as well as the optimal relation between profit rate and the COP of the cycle are derived. The focus of this paper is to search the compromised optimization between economics (profit rate) and the utilization factor (COP) for endoreversible refrigeration cycles, by searching the optimum COP at maximum profit, which is termed as the finite-time exergoeconomic performance bound. Moreover, performance analysis and optimization of the model are carried out in order to investigate the effect of cycle process on the performance of the cycles using numerical example. The results obtained herein include the performance characteristics of endoreversible Carnot, Diesel, Otto, Atkinson, Dual and Brayton refrigeration cycles.
Stucki, S; Orozco-terWengel, P; Forester, B R; Duruz, S; Colli, L; Masembe, C; Negrini, R; Landguth, E; Jones, M R; Bruford, M W; Taberlet, P; Joost, S
2017-09-01
With the increasing availability of both molecular and topo-climatic data, the main challenges facing landscape genomics - that is the combination of landscape ecology with population genomics - include processing large numbers of models and distinguishing between selection and demographic processes (e.g. population structure). Several methods address the latter, either by estimating a null model of population history or by simultaneously inferring environmental and demographic effects. Here we present samβada, an approach designed to study signatures of local adaptation, with special emphasis on high performance computing of large-scale genetic and environmental data sets. samβada identifies candidate loci using genotype-environment associations while also incorporating multivariate analyses to assess the effect of many environmental predictor variables. This enables the inclusion of explanatory variables representing population structure into the models to lower the occurrences of spurious genotype-environment associations. In addition, samβada calculates local indicators of spatial association for candidate loci to provide information on whether similar genotypes tend to cluster in space, which constitutes a useful indication of the possible kinship between individuals. To test the usefulness of this approach, we carried out a simulation study and analysed a data set from Ugandan cattle to detect signatures of local adaptation with samβada, bayenv, lfmm and an F ST outlier method (FDIST approach in arlequin) and compare their results. samβada - an open source software for Windows, Linux and Mac OS X available at http://lasig.epfl.ch/sambada - outperforms other approaches and better suits whole-genome sequence data processing. © 2016 The Authors. Molecular Ecology Resources Published by John Wiley & Sons Ltd.
CFD simulations and reduced order modeling of a refrigerator compartment including radiation effects
International Nuclear Information System (INIS)
Bayer, Ozgur; Oskay, Ruknettin; Paksoy, Akin; Aradag, Selin
2013-01-01
Highlights: ► Free convection in a refrigerator is simulated including radiation effects. ► Heat rates are affected drastically when radiation effects are considered. ► 95% of the flow energy can be represented by using one spatial POD mode. - Abstract: Considering the engineering problem of natural convection in domestic refrigerator applications, this study aims to simulate the fluid flow and temperature distribution in a single commercial refrigerator compartment by using the experimentally determined temperature values as the specified constant wall temperature boundary conditions. The free convection in refrigerator applications is evaluated as a three-dimensional (3D), turbulent, transient and coupled non-linear flow problem. Radiation heat transfer mode is also included in the analysis. According to the results, taking radiation effects into consideration does not change the temperature distribution inside the refrigerator significantly; however the heat rates are affected drastically. The flow inside the compartment is further analyzed with a reduced order modeling method called Proper Orthogonal Decomposition (POD) and the energy contents of several spatial and temporal modes that exist in the flow are examined. The results show that approximately 95% of all the flow energy can be represented by only using one spatial mode
Institute of Scientific and Technical Information of China (English)
李春先; 方卯发
2003-01-01
We study the squeezing for a two-level atom in the Jaynes-Cummings model with intensity-dependent coupling using quantum information entropy, and examine the influences of the initial state of the system on the squeezed component number and direction of the information entropy squeezing. Our results show that, the squeezed component number depends on the atomic initial distribution angle, while the squeezed direction is determined by both the phases of the atom and the field for the information entropy squeezing. Quantum information entropy is shown to be a remarkable precision measure for atomic squeezing.
Institute of Scientific and Technical Information of China (English)
李春先; 方卯发; 等
2003-01-01
We study the squeezing for a two-level atom in the Jaynes-Cumings model with intensity-dependent coupling using quantum information entropy,and examine the influences of the initial state of the system on the squeezed component number and direction of the information entropy squeezing.Our results show that,the squeezed component number depends on the atomic initial distribution angle,while the squeezed direction is determined by both the phases of the atom and the field for the information entropy squeezing.Quantum information entropy is shown to be a remarkable precision measure for atomic squeezing.
International Nuclear Information System (INIS)
March, Norman H.; Akbari, Ali; Rubio, Angel
2007-01-01
For arbitrary interparticle interaction u(r 12 ), the model two-electron atom in the title is shown to be such that the ground-state electron density ρ(r) is determined uniquely by the correlated kinetic energy density t R (r) of the relative motion. Explicit results for t R (r) are presented for the Hookean atom with force constant k=1/4, and also for u(r 12 )=(λ)/(r 12 2 ) . Possible relevance of the Hookean atom treatment to the ground state of the helium atom itself is briefly discussed
Prasai, Binay; Wilson, A. R.; Wiley, B. J.; Ren, Y.; Petkov, Valeri
2015-10-01
The extent to which current theoretical modeling alone can reveal real-world metallic nanoparticles (NPs) at the atomic level was scrutinized and demonstrated to be insufficient and how it can be improved by using a pragmatic approach involving straightforward experiments is shown. In particular, 4 to 6 nm in size silica supported Au100-xPdx (x = 30, 46 and 58) explored for catalytic applications is characterized structurally by total scattering experiments including high-energy synchrotron X-ray diffraction (XRD) coupled to atomic pair distribution function (PDF) analysis. Atomic-level models for the NPs are built by molecular dynamics simulations based on the archetypal for current theoretical modeling Sutton-Chen (SC) method. Models are matched against independent experimental data and are demonstrated to be inaccurate unless their theoretical foundation, i.e. the SC method, is supplemented with basic yet crucial information on the length and strength of metal-to-metal bonds and, when necessary, structural disorder in the actual NPs studied. An atomic PDF-based approach for accessing such information and implementing it in theoretical modeling is put forward. For completeness, the approach is concisely demonstrated on 15 nm in size water-dispersed Au particles explored for bio-medical applications and 16 nm in size hexane-dispersed Fe48Pd52 particles explored for magnetic applications as well. It is argued that when ``tuned up'' against experiments relevant to metals and alloys confined to nanoscale dimensions, such as total scattering coupled to atomic PDF analysis, rather than by mere intuition and/or against data for the respective solids, atomic-level theoretical modeling can provide a sound understanding of the synthesis-structure-property relationships in real-world metallic NPs. Ultimately this can help advance nanoscience and technology a step closer to producing metallic NPs by rational design.The extent to which current theoretical modeling alone can
An improved model of fission gas atom transport in irradiated uranium dioxide
Shea, J. H.
2018-04-01
The hitherto standard approach to predicting fission gas release has been a pure diffusion gas atom transport model based upon Fick's law. An additional mechanism has subsequently been identified from experimental data at high burnup and has been summarised in an empirical model that is considered to embody a so-called fuel matrix 'saturation' phenomenon whereby the fuel matrix has become saturated with fission gas so that the continued addition of extra fission gas atoms results in their expulsion from the fuel matrix into the fuel rod plenum. The present paper proposes a different approach by constructing an enhanced fission gas transport law consisting of two components: 1) Fick's law and 2) a so-called drift term. The new transport law can be shown to be effectively identical in its predictions to the 'saturation' approach and is more readily physically justifiable. The method introduces a generalisation of the standard diffusion equation which is dubbed the Drift Diffusion Equation. According to the magnitude of a dimensionless Péclet number, P, the new equation can vary from pure diffusion to pure drift, which latter represents a collective motion of the fission gas atoms through the fuel matrix at a translational velocity. Comparison is made between the saturation and enhanced transport approaches. Because of its dependence on P, the Drift Diffusion Equation is shown to be more effective at managing the transition from one type of limiting transport phenomenon to the other. Thus it can adapt appropriately according to the reactor operation.
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.
Modeling of thin films growth processes in the early stage for atoms with covalent bonds
International Nuclear Information System (INIS)
Tupik, V A; Margolin, V I; Su, Chu Trong
2017-01-01
Computer simulation for obtaining thin film’s growth process at an early stage with the proposed model of atoms with isotropic and anisotropic interactions been considered. Carrying out the procedure for analyzing the problem on the basis of the program being implemented, computer simulation of thin film growth processes has been carried out on several examples. The results of computer simulation of the growth process of thin film on a given substrate and an aggregate in a vacuum condition are shown. Some characteristic distributions of the obtained structure have been carried out to evaluate the proposed adequate model and to reflect the high complexity of thin films growth process. (paper)
Energy Technology Data Exchange (ETDEWEB)
Toset, J; Casuso, I; Samitier, J; Gomila, G [Departament d' Electronica, Universitat de Barcelona and Laboratori de Nanobioenginyeria-CREBEC, Parc CientIfic de Barcelona, C/Josep Samitier 1-5, 08028 Barcelona (Spain)
2007-01-10
A model of deflection-voltage curves in atomic force microscopy and its use in DC electrostatic nanomanipulation experiments are presented. The proposed model predicts the deflection of the atomic force microscope probe as a function of the applied probe-substrate voltage, as well as the distance and voltage at which the tip collapses irreversibly onto the substrate due to electrostatic forces. The model is verified experimentally and its use in DC electrostatic manipulation of 25 nm radius gold nanoparticles is demonstrated.
Incorporation of defects into the central atoms model of a metallic glass
International Nuclear Information System (INIS)
Lass, Eric A.; Zhu Aiwu; Shiflet, G.J.; Joseph Poon, S.
2011-01-01
The central atoms model (CAM) of a metallic glass is extended to incorporate thermodynamically stable defects, similar to vacancies in a crystalline solid, within the amorphous structure. A bond deficiency (BD), which is the proposed defect present in all metallic glasses, is introduced into the CAM equations. Like vacancies in a crystalline solid, BDs are thermodynamically stable entities because of the increase in entropy associated with their creation, and there is an equilibrium concentration present in the glassy phase. When applied to Cu-Zr and Ni-Zr binary metallic glasses, the concentration of thermally induced BDs surrounding Zr atoms reaches a relatively constant value at the glass transition temperature, regardless of composition within a given glass system. Using this 'critical' defect concentration, the predicted temperatures at which the glass transition is expected to occur are in good agreement with the experimentally determined glass transition temperatures for both alloy systems.
Atomic Decay Data for Modeling K Lines of Iron Peak and Light Odd-Z Elements*
Palmeri, P.; Quinet, P.; Mendoza, C.; Bautista, M. A.; Garcia, J.; Witthoeft, M. C.; Kallman, T. R.
2012-01-01
Complete data sets of level energies, transition wavelengths, A-values, radiative and Auger widths and fluorescence yields for K-vacancy levels of the F, Na, P, Cl, K, Sc, Ti, V, Cr, Mn, Co, Cu and Zn isonuclear sequences have been computed by a Hartree-Fock method that includes relativistic corrections as implemented in Cowan's atomic structure computer suite. The atomic parameters for more than 3 million fine-structure K lines have been determined. Ions with electron number N greater than 9 are treated for the first time, and detailed comparisons with available measurements and theoretical data for ions with N less than or equal to 9 are carried out in order to estimate reliable accuracy ratings.
A model-free description of the experience of the Japanese atomic bomb survivors
International Nuclear Information System (INIS)
Zaider, M.; Brenner, D.J.
1985-01-01
The effects of low doses of radiation on human populations are primarily evaluated from the experience of the Japanese atomic bomb survivors. Most evaluations performed to date have in common: a) the use of a parametric model for estimating risks, and b) factorizing, in the model, the time post-exposure and dose dependencies. Since there is very little theoretical understanding of carcinogenesis the choice of any one model is arbitrary. Furthermore different models make risk predictions which might differ by factors as large as 100. The Japanese data base is analyzed here using non-parametric monotonic regression methods. These methods make use of only one assumption, namely that the effect is monotonically changing with its covariates (neutron and gamma dose, and time). With these mild restrictions, model-free risk predictions are made of the risks of being irradiated with indirectly ionizing radiation, whether singly or in combination
Atom Skimmers and Atom Lasers Utilizing Them
Hulet, Randall; Tollett, Jeff; Franke, Kurt; Moss, Steve; Sackett, Charles; Gerton, Jordan; Ghaffari, Bita; McAlexander, W.; Strecker, K.; Homan, D.
2005-01-01
Atom skimmers are devices that act as low-pass velocity filters for atoms in thermal atomic beams. An atom skimmer operating in conjunction with a suitable thermal atomic-beam source (e.g., an oven in which cesium is heated) can serve as a source of slow atoms for a magneto-optical trap or other apparatus in an atomic-physics experiment. Phenomena that are studied in such apparatuses include Bose-Einstein condensation of atomic gases, spectra of trapped atoms, and collisions of slowly moving atoms. An atom skimmer includes a curved, low-thermal-conduction tube that leads from the outlet of a thermal atomic-beam source to the inlet of a magneto-optical trap or other device in which the selected low-velocity atoms are to be used. Permanent rare-earth magnets are placed around the tube in a yoke of high-magnetic-permeability material to establish a quadrupole or octupole magnetic field leading from the source to the trap. The atoms are attracted to the locus of minimum magnetic-field intensity in the middle of the tube, and the gradient of the magnetic field provides centripetal force that guides the atoms around the curve along the axis of the tube. The threshold velocity for guiding is dictated by the gradient of the magnetic field and the radius of curvature of the tube. Atoms moving at lesser velocities are successfully guided; faster atoms strike the tube wall and are lost from the beam.
Höning, D.; Spohn, T.
2014-12-01
By harvesting solar energy and converting it to chemical energy, photosynthetic life plays an important role in the energy budget of Earth [2]. This leads to alterations of chemical reservoirs eventually affecting the Earth's interior [4]. It further has been speculated [3] that the formation of continents may be a consequence of the evolution life. A steady state model [1] suggests that the Earth without its biosphere would evolve to a steady state with a smaller continent coverage and a dryer mantle than is observed today. We present a model including (i) parameterized thermal evolution, (ii) continental growth and destruction, and (iii) mantle water regassing and outgassing. The biosphere enhances the production rate of sediments which eventually are subducted. These sediments are assumed to (i) carry water to depth bound in stable mineral phases and (ii) have the potential to suppress shallow dewatering of the underlying sediments and crust due to their low permeability. We run a Monte Carlo simulation for various initial conditions and treat all those parameter combinations as success which result in the fraction of continental crust coverage observed for present day Earth. Finally, we simulate the evolution of an abiotic Earth using the same set of parameters but a reduced rate of continental weathering and erosion. Our results suggest that the origin and evolution of life could have stabilized the large continental surface area of the Earth and its wet mantle, leading to the relatively low mantle viscosity we observe at present. Without photosynthetic life on our planet, the Earth would be geodynamical less active due to a dryer mantle, and would have a smaller fraction of continental coverage than observed today. References[1] Höning, D., Hansen-Goos, H., Airo, A., Spohn, T., 2014. Biotic vs. abiotic Earth: A model for mantle hydration and continental coverage. Planetary and Space Science 98, 5-13. [2] Kleidon, A., 2010. Life, hierarchy, and the
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
The A Theory Of Magnitude (ATOM) model in temporal perception and reproduction tasks.
Fabbri, Marco; Cancellieri, Jennifer; Natale, Vincenzo
2012-01-01
According to the A Theory of Magnitude (ATOM) model, time, numbers and space are processed by a common analog magnitude system. The model proposes that time, numbers and space are influenced by each other. Indeed, spatial-temporal (STEARC effect), spatial-numerical (SNARC effect) and temporal-numerical (TiNARC effect) interactions have been observed. However, the processing of time, numbers and space has not yet been studied within the same experimental procedure. The goal of this study is to test the ATOM model using a procedure in which time, numbers and space are all present. The participants were asked to perform temporal estimation (Experiment 1) and reproduction (Experiment 2) tasks in two different conditions, with either numbers or letters as stimuli. In Experiment 1, significant STEARC, SNARC and TiNARC effects were found in general and when numbers were presented. Moreover, a significant triple interaction between space, time and magnitude was observed, indicating associations between the left key, short duration and small magnitudes, as well as between the right key, long duration and large magnitudes. These results were similar in reaction times and accuracy. In Experiment 2, the results of reproduction times mirrored the previous data but the triple interaction was not found on reproduction times. Considering the temporal accuracy, the STEARC, SNARC and TiNARC effects as well as triple interaction were found. The results seem to partially confirm the ATOM model, even if differences between temporal tasks should be posited. Copyright © 2011 Elsevier B.V. All rights reserved.
Baldus, Sabrina; Schröder, Daniel; Bibinov, Nikita; Schulz-von der Gathen, Volker; Awakowicz, Peter
2015-06-01
Cold atmospheric pressure plasmas are a promising alternative therapy for treatment of chronic wounds, as they have already shown in clinical trials. In this study an air dielectric barrier discharge (DBD) developed for therapeutic use in dermatology is characterized with respect to the plasma produced reactive oxygen species, namely atomic oxygen and ozone, which are known to be of great importance to wound healing. To understand the plasma chemistry of the applied DBD, xenon-calibrated two-photon laser-induced fluorescence spectroscopy and optical absorption spectroscopy are applied. The measured spatial distributions are shown and compared to each other. A model of the afterglow chemistry based on optical emission spectroscopy is developed to cross-check the measurement results and obtain insight into the dynamics of the considered reactive oxygen species. The atomic oxygen density is found to be located mostly between the electrodes with a maximum density of {{n}\\text{O}}=6× {{10}16} cm-3 . Time resolved measurements reveal a constant atomic oxygen density between two high voltage pulses. The ozone is measured up to 3 mm outside the active plasma volume, reaching a maximum value of {{n}{{\\text{O}3}}}=3× {{10}16} cm-3 between the electrodes.
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
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.
Rolland, N; Larson, D J; Geiser, B P; Duguay, S; Vurpillot, F; Blavette, D
2015-12-01
An analytical model describing the field evaporation dynamics of a tip made of a thin layer deposited on a substrate is presented in this paper. The difference in evaporation field between the materials is taken into account in this approach in which the tip shape is modeled at a mesoscopic scale. It was found that the non-existence of sharp edge on the surface is a sufficient condition to derive the morphological evolution during successive evaporation of the layers. This modeling gives an instantaneous and smooth analytical representation of the surface that shows good agreement with finite difference simulations results, and a specific regime of evaporation was highlighted when the substrate is a low evaporation field phase. In addition, the model makes it possible to calculate theoretically the tip analyzed volume, potentially opening up new horizons for atom probe tomographic reconstruction. Copyright © 2015 Elsevier B.V. All rights reserved.
Realistic Gamow shell model for resonance and continuum in atomic nuclei
Xu, F. R.; Sun, Z. H.; Wu, Q.; Hu, B. S.; Dai, S. J.
2018-02-01
The Gamow shell model can describe resonance and continuum for atomic nuclei. The model is established in the complex-moment (complex-k) plane of the Berggren coordinates in which bound, resonant and continuum states are treated on equal footing self-consistently. In the present work, the realistic nuclear force, CD Bonn, has been used. We have developed the full \\hat{Q}-box folded-diagram method to derive the realistic effective interaction in the model space which is nondegenerate and contains resonance and continuum channels. The CD-Bonn potential is renormalized using the V low-k method. With choosing 16O as the inert core, we have applied the Gamow shell model to oxygen isotopes.
A sub-circuit MOSFET model with a wide temperature range including cryogenic temperature
Energy Technology Data Exchange (ETDEWEB)
Jia Kan; Sun Weifeng; Shi Longxing, E-mail: jiakan.01@gmail.com [National ASIC System Engineering Research Center, Southeast University, Nanjing 210096 (China)
2011-06-15
A sub-circuit SPICE model of a MOSFET for low temperature operation is presented. Two resistors are introduced for the freeze-out effect, and the explicit behavioral models are developed for them. The model can be used in a wide temperature range covering both cryogenic temperature and regular temperatures. (semiconductor devices)
Including Overweight or Obese Students in Physical Education: A Social Ecological Constraint Model
Li, Weidong; Rukavina, Paul
2012-01-01
In this review, we propose a social ecological constraint model to study inclusion of overweight or obese students in physical education by integrating key concepts and assumptions from ecological constraint theory in motor development and social ecological models in health promotion and behavior. The social ecological constraint model proposes…
Korayem, M. H.; Habibi Sooha, Y.; Rastegar, Z.
2018-05-01
Manipulation of the biological particles by atomic force microscopy is used to transfer these particles inside body's cells, diagnosis and destruction of the cancer cells and drug delivery to damaged cells. According to the impossibility of simultaneous observation of this process, the importance of modeling and simulation can be realized. The contact of the tip with biological particle is important during manipulation, therefore, the first step of the modeling is choosing appropriate contact model. Most of the studies about contact between atomic force microscopy and biological particles, consider the biological particle as an elastic material. This is not an appropriate assumption because biological cells are basically soft and this assumption ignores loading history. In this paper, elastic and viscoelastic JKR theories were used in modeling and simulation of the 3D manipulation for three modes of tip-particle sliding, particle-substrate sliding and particle-substrate rolling. Results showed that critical force and time in motion modes (sliding and rolling) for two elastic and viscoelastic states are very close but these magnitudes were lower in the viscoelastic state. Then, three friction models, Coulomb, LuGre and HK, were used for tip-particle sliding mode in the first phase of manipulation to make results closer to reality. In both Coulomb and LuGre models, critical force and time are very close for elastic and viscoelastic states but in general critical force and time prediction of HK model was higher than LuGre and the LuGre model itself had higher prediction than Coulomb.
A methodology for including wall roughness effects in k-ε low-Reynolds turbulence models
International Nuclear Information System (INIS)
Ambrosini, W.; Pucciarelli, A.; Borroni, I.
2015-01-01
Highlights: • A model for taking into account wall roughness in low-Reynolds k-ε models is presented. • The model is subjected to a first validation to show its potential in general applications. • The application of the model in predicting heat transfer to supercritical fluids is also discussed. - Abstract: A model accounting for wall roughness effects in k-ε low-Reynolds turbulence models is described in the present paper. In particular, the introduction in the transport equations of k and ε of additional source terms related to roughness, based on simple assumptions and dimensional relationships, is proposed. An objective of the present paper, in addition to obtaining more realistic predictions of wall friction, is the application of the proposed model to the study of heat transfer to supercritical fluids. A first validation of the model is reported. The model shows the capability of predicting, at least qualitatively, some of the most important trends observed when dealing with rough pipes in very different flow conditions. Qualitative comparisons with some DNS data available in literature are also performed. Further analyses provided promising results concerning the ability of the model in reproducing the trend of friction factor when varying the flow conditions, though improvements are necessary for achieving better quantitative accuracy. First applications of the model in simulating heat transfer to supercritical fluids are also described, showing the capability of the model to affect the predictions of these heat transfer phenomena, in particular in the vicinity of the pseudo-critical conditions. A more extended application of the model to relevant deteriorated heat transfer conditions will clarify the usefulness of this modelling methodology in improving predictions of these difficult phenomena. Whatever the possible success in this particular application that motivated its development, this approach suggests a general methodology for accounting
Curious behavior of optically trapped neutral atoms
International Nuclear Information System (INIS)
Wieman, C.; Walker, T.; Sesko, D.; Monroe, C.
1991-01-01
We have studied the behavior of clouds of neutral atoms contained in a spontaneous force optical trap. Because of the low temperatures of the atoms ( 5 atoms. These include the expansion of the cloud as the number is increased and dramatic changes in the distribution of the atoms at higher numbers. We can explain much of the collective behavior using a simple model that includes a 1/r 2 force between the atoms arising from the multiple scattering of photons. Finally, we discuss the optical trapping of atoms directly from a low pressure vapor in a small glass cell. We have used these optically trapped atoms to load a magnetostatic trap in the same cell. This provided a high density sample of atoms with a temperature of less than 2 μK
Janssen, G.M.C.M.; Valstar, J.R.; Zee, van der S.E.A.T.M.
2008-01-01
Traveltime determinations have found increasing application in the characterization of groundwater systems. No algorithms are available, however, to optimally design sampling strategies including this information type. We propose a first-order methodology to include groundwater age or tracer arrival
International Nuclear Information System (INIS)
Hasegawa, Takuma; Miyakawa, Kimio
2009-01-01
It is important to verify the groundwater flow model that reproduces pressure head, water chemistry, and groundwater age. However, water chemistry and groundwater age are considered to be influenced by historical events. In this study, sea level change during glacial-interglacial cycle was taken into account for simulating salinity and groundwater age at coastal granite area. As a result of simulation, salinity movement could not catch up with sea level changes, and mixing zone was formed below the fresh-water zone. This mixing zone was observed in the field measurement, and the observed salinities were agreed with simulated results including sea level change. The simulated residence time including sea level change is one-tenth of steady state. The reason is that the saline water was washed out during regression and modern sea-water was infiltrated during transgression. As mentioned before, considering sea level change are important to reproduce salinity and helium age at coastal area. (author)
Protein folding simulations: from coarse-grained model to all-atom model.
Zhang, Jian; Li, Wenfei; Wang, Jun; Qin, Meng; Wu, Lei; Yan, Zhiqiang; Xu, Weixin; Zuo, Guanghong; Wang, Wei
2009-06-01
Protein folding is an important and challenging problem in molecular biology. During the last two decades, molecular dynamics (MD) simulation has proved to be a paramount tool and was widely used to study protein structures, folding kinetics and thermodynamics, and structure-stability-function relationship. It was also used to help engineering and designing new proteins, and to answer even more general questions such as the minimal number of amino acid or the evolution principle of protein families. Nowadays, the MD simulation is still undergoing rapid developments. The first trend is to toward developing new coarse-grained models and studying larger and more complex molecular systems such as protein-protein complex and their assembling process, amyloid related aggregations, and structure and motion of chaperons, motors, channels and virus capsides; the second trend is toward building high resolution models and explore more detailed and accurate pictures of protein folding and the associated processes, such as the coordination bond or disulfide bond involved folding, the polarization, charge transfer and protonate/deprotonate process involved in metal coupled folding, and the ion permeation and its coupling with the kinetics of channels. On these new territories, MD simulations have given many promising results and will continue to offer exciting views. Here, we review several new subjects investigated by using MD simulations as well as the corresponding developments of appropriate protein models. These include but are not limited to the attempt to go beyond the topology based Gō-like model and characterize the energetic factors in protein structures and dynamics, the study of the thermodynamics and kinetics of disulfide bond involved protein folding, the modeling of the interactions between chaperonin and the encapsulated protein and the protein folding under this circumstance, the effort to clarify the important yet still elusive folding mechanism of protein BBL
Fundamental Challenges for Modeling Electrochemical Energy Storage Systems at the Atomic Scale.
Groß, Axel
2018-04-23
There is a strong need to improve the efficiency of electrochemical energy storage, but progress is hampered by significant technological and scientific challenges. This review describes the potential contribution of atomic-scale modeling to the development of more efficient batteries, with a particular focus on first-principles electronic structure calculations. Numerical and theoretical obstacles are discussed, along with ways to overcome them, and some recent examples are presented illustrating the insights into electrochemical energy storage that can be gained from quantum chemical studies.
Hardware-in-the-loop vehicle system including dynamic fuel cell model
Energy Technology Data Exchange (ETDEWEB)
Lemes, Z.; Lenhart, T.; Braun, M.; Maencher, H. [MAGNUM Automatisierungstechnik GmbH, Darmstadt (Germany)
2005-07-01
In order to reduce costs and accelerate the development of fuel cells and systems the usage of hardware-in-the-loop (HIL) testing and dynamic modelling opens new possibilities. The dynamic model of a proton exchange membrane fuel cell (PEMFC) together with a vehicle model is used to carry out a comprehensive system investigation, which allows designing and optimising the behaviour of the components and the entire fuel cell system. The set-up of a HIL system enables real time interaction between the selected hardware and the model. (orig.)
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.
Energy Technology Data Exchange (ETDEWEB)
Bencs, László, E-mail: bencs.laszlo@wigner.mta.hu [Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest (Hungary); Laczai, Nikoletta [Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest (Hungary); Ajtony, Zsolt [Institute of Food Science, University of West Hungary, H-9200 Mosonmagyaróvár, Lucsony utca 15–17 (Hungary)
2015-07-01
A combination of former convective–diffusive vapor-transport models is described to extend the calculation scheme for sensitivity (characteristic mass — m{sub 0}) in graphite furnace atomic absorption spectrometry (GFAAS). This approach encompasses the influence of forced convection of the internal furnace gas (mini-flow) combined with concentration diffusion of the analyte atoms on the residence time in a spatially isothermal furnace, i.e., the standard design of the transversely heated graphite atomizer (THGA). A couple of relationships for the diffusional and convectional residence times were studied and compared, including in factors accounting for the effects of the sample/platform dimension and the dosing hole. These model approaches were subsequently applied for the particular cases of Ag, As, Cd, Co, Cr, Cu, Fe, Hg, Mg, Mn, Mo, Ni, Pb, Sb, Se, Sn, V and Zn analytes. For the verification of the accuracy of the calculations, the experimental m{sub 0} values were determined with the application of a standard THGA furnace, operating either under stopped, or mini-flow (50 cm{sup 3} min{sup −1}) of the internal sheath gas during atomization. The theoretical and experimental ratios of m{sub 0}(mini-flow)-to-m{sub 0}(stop-flow) were closely similar for each study analyte. Likewise, the calculated m{sub 0} data gave a fairly good agreement with the corresponding experimental m{sub 0} values for stopped and mini-flow conditions, i.e., it ranged between 0.62 and 1.8 with an average of 1.05 ± 0.27. This indicates the usability of the current model calculations for checking the operation of a given GFAAS instrument and the applied methodology. - Highlights: • A calculation scheme for convective–diffusive vapor loss in GFAAS is described. • Residence time (τ) formulas were compared for sensitivity (m{sub 0}) in a THGA furnace. • Effects of the sample/platform dimension and dosing hole on τ were assessed. • Theoretical m{sub 0} of 18 analytes were
Transverse Crack Modeling and Validation in Rotor Systems, Including Thermal Effects
Directory of Open Access Journals (Sweden)
N. Bachschmid
2003-01-01
Full Text Available This article describes a model that allows the simulation of the static behavior of a transverse crack in a horizontal rotor under the action of weight and other possible static loads and the dynamic behavior of cracked rotating shaft. The crack breathes—that is, the mechanism of the crack's opening and closing is ruled by the stress on the cracked section exerted by the external loads. In a rotor, the stresses are time-dependent and have a period equal to the period of rotation; thus, the crack periodically breathes. An original, simplified model allows cracks of various shapes to be modeled and thermal stresses to be taken into account, as they may influence the opening and closing mechanism. The proposed method was validated by using two criteria. First the crack's breathing mechanism, simulated by the model, was compared with the results obtained by a nonlinear, threedimensional finite element model calculation, and a good agreement in the results was observed. Then the proposed model allowed the development of the equivalent cracked beam. The results of this model were compared with those obtained by the three-dimensional finite element model. Also in this case, there was a good agreement in the results.
A model for firm-specific strategic wisdom : including illustrations and 49 guiding questions
van Straten, Roeland Peter
2017-01-01
This PhD thesis provides an answer to the question ‘How may one think strategically’. It does so by presenting a new prescriptive ‘Model for Firm-Specific Strategic Wisdom’. This Model aims to guide any individual strategist in his or her thinking from a state of firm-specific ‘ignorance’ to a state
A two-dimensional simulation model of phosphorus uptake including crop growth and P-response
Mollier, A.; Willigen, de P.; Heinen, M.; Morel, C.; Schneider, A.; Pellerin, S.
2008-01-01
Modelling nutrient uptake by crops implies considering and integrating the processes controlling the soil nutrient supply, the uptake by the root system and relationships between the crop growth response and the amount of nutrient absorbed. We developed a model that integrates both dynamics of maize
Deterministic Model for Rubber-Metal Contact Including the Interaction Between Asperities
Deladi, E.L.; de Rooij, M.B.; Schipper, D.J.
2005-01-01
Rubber-metal contact involves relatively large deformations and large real contact areas compared to metal-metal contact. Here, a deterministic model is proposed for the contact between rubber and metal surfaces, which takes into account the interaction between neighboring asperities. In this model,
Development of numerical dispersion model for radioactive nuclei including resuspension processes
International Nuclear Information System (INIS)
Chiba, Masaru; Kurita, Susumu; Sasaki, Hidetaka
2003-01-01
Global-scale and local-scale dispersion model are developed combining to global and local scale meteorological forecasting model. By applying this system to another miner constituent such as mineral dust blowing by strong wind in arid region, this system shows very good performance to watch and predict the distribution of it. (author)
An investigation of FLUENT's fan model including the effect of swirl velocity
International Nuclear Information System (INIS)
El Saheli, A.; Barron, R.M.
2002-01-01
The purpose of this paper is to investigate and discuss the reliability of simplified models for the computational fluid dynamics (CFD) simulation of air flow through automotive engine cooling fans. One of the most widely used simplified fan models in industry is a variant of the actuator disk model which is available in most commercial CFD software, such as FLUENT. In this model, the fan is replaced by an infinitely thin surface on which pressure rise across the fan is specified as a polynomial function of normal velocity or flow rate. The advantages of this model are that it is simple, it accurately predicts the pressure rise through the fan and the axial velocity, and it is robust
Energy Technology Data Exchange (ETDEWEB)
Carlen, Ida; Nikolopoulos, Anna; Isaeus, Martin (AquaBiota Water Research, Stockholm (SE))
2007-06-15
GIS grids (maps) of marine parameters were created using point data from previous site investigations in the Forsmark and Oskarshamn areas. The proportion of global radiation reaching the sea bottom in Forsmark and Oskarshamn was calculated in ArcView, using Secchi depth measurements and the digital elevation models for the respective area. The number of days per year when the incoming light exceeds 5 MJ/m2 at the bottom was then calculated using the result of the previous calculations together with measured global radiation. Existing modelled grid-point data on bottom and pelagic temperature for Forsmark were interpolated to create surface covering grids. Bottom and pelagic temperature grids for Oskarshamn were calculated using point measurements to achieve yearly averages for a few points and then using regressions with existing grids to create new maps. Phytoplankton primary production in Forsmark was calculated using point measurements of chlorophyll and irradiance, and a regression with a modelled grid of Secchi depth. Distribution of biomass of macrophyte communities in Forsmark and Oskarshamn was calculated using spatial modelling in GRASP, based on field data from previous surveys. Physical parameters such as those described above were used as predictor variables. Distribution of biomass of different functional groups of fish in Forsmark was calculated using spatial modelling based on previous surveys and with predictor variables such as physical parameters and results from macrophyte modelling. All results are presented as maps in the report. The quality of the modelled predictions varies as a consequence of the quality and amount of the input data, the ecology and knowledge of the predicted phenomena, and by the modelling technique used. A substantial part of the variation is not described by the models, which should be expected for biological modelling. Therefore, the resulting grids should be used with caution and with this uncertainty kept in mind. All
International Nuclear Information System (INIS)
Carlen, Ida; Nikolopoulos, Anna; Isaeus, Martin
2007-06-01
GIS grids (maps) of marine parameters were created using point data from previous site investigations in the Forsmark and Oskarshamn areas. The proportion of global radiation reaching the sea bottom in Forsmark and Oskarshamn was calculated in ArcView, using Secchi depth measurements and the digital elevation models for the respective area. The number of days per year when the incoming light exceeds 5 MJ/m2 at the bottom was then calculated using the result of the previous calculations together with measured global radiation. Existing modelled grid-point data on bottom and pelagic temperature for Forsmark were interpolated to create surface covering grids. Bottom and pelagic temperature grids for Oskarshamn were calculated using point measurements to achieve yearly averages for a few points and then using regressions with existing grids to create new maps. Phytoplankton primary production in Forsmark was calculated using point measurements of chlorophyll and irradiance, and a regression with a modelled grid of Secchi depth. Distribution of biomass of macrophyte communities in Forsmark and Oskarshamn was calculated using spatial modelling in GRASP, based on field data from previous surveys. Physical parameters such as those described above were used as predictor variables. Distribution of biomass of different functional groups of fish in Forsmark was calculated using spatial modelling based on previous surveys and with predictor variables such as physical parameters and results from macrophyte modelling. All results are presented as maps in the report. The quality of the modelled predictions varies as a consequence of the quality and amount of the input data, the ecology and knowledge of the predicted phenomena, and by the modelling technique used. A substantial part of the variation is not described by the models, which should be expected for biological modelling. Therefore, the resulting grids should be used with caution and with this uncertainty kept in mind. All
A Two-Account Life Insurance Model for Scenario-Based Valuation Including Event Risk
Directory of Open Access Journals (Sweden)
Ninna Reitzel Jensen
2015-06-01
Full Text Available Using a two-account model with event risk, we model life insurance contracts taking into account both guaranteed and non-guaranteed payments in participating life insurance as well as in unit-linked insurance. Here, event risk is used as a generic term for life insurance events, such as death, disability, etc. In our treatment of participating life insurance, we have special focus on the bonus schemes “consolidation” and “additional benefits”, and one goal is to formalize how these work and interact. Another goal is to describe similarities and differences between participating life insurance and unit-linked insurance. By use of a two-account model, we are able to illustrate general concepts without making the model too abstract. To allow for complicated financial markets without dramatically increasing the mathematical complexity, we focus on economic scenarios. We illustrate the use of our model by conducting scenario analysis based on Monte Carlo simulation, but the model applies to scenarios in general and to worst-case and best-estimate scenarios in particular. In addition to easy computations, our model offers a common framework for the valuation of life insurance payments across product types. This enables comparison of participating life insurance products and unit-linked insurance products, thus building a bridge between the two different ways of formalizing life insurance products. Finally, our model distinguishes itself from the existing literature by taking into account the Markov model for the state of the policyholder and, hereby, facilitating event risk.
Energy Technology Data Exchange (ETDEWEB)
Ozolin, Y.E.; Karol, I.L. [Main Geophysical Observatory, St. Petersburg (Russian Federation); Ramaroson, R. [Office National d`Etudes et de Recherches Aerospatiales (ONERA), 92 - Chatillon (France)
1997-12-31
Box model for coupled gaseous and aqueous phases is used for sensitivity study of potential transformation of trace gases in a cloud environment. The rate of this transformation decreases with decreasing of pH in droplets, with decreasing of photodissociation rates inside the cloud and with increasing of the droplet size. Model calculations show the potential formation of H{sub 2}O{sub 2} in aqueous phase and transformation of gaseous HNO{sub 3} into NO{sub x} in a cloud. This model is applied for exploration of aircraft exhausts evolution in plume inside a cloud. (author) 10 refs.
Energy Technology Data Exchange (ETDEWEB)
Ozolin, Y E; Karol, I L [Main Geophysical Observatory, St. Petersburg (Russian Federation); Ramaroson, R [Office National d` Etudes et de Recherches Aerospatiales (ONERA), 92 - Chatillon (France)
1998-12-31
Box model for coupled gaseous and aqueous phases is used for sensitivity study of potential transformation of trace gases in a cloud environment. The rate of this transformation decreases with decreasing of pH in droplets, with decreasing of photodissociation rates inside the cloud and with increasing of the droplet size. Model calculations show the potential formation of H{sub 2}O{sub 2} in aqueous phase and transformation of gaseous HNO{sub 3} into NO{sub x} in a cloud. This model is applied for exploration of aircraft exhausts evolution in plume inside a cloud. (author) 10 refs.
ETM documentation update – including modelling conventions and manual for software tools
DEFF Research Database (Denmark)
Grohnheit, Poul Erik
This is the final report for the DTU contribution to Socio Economic Research on Fusion (SERF), EFDA Technology Work programme 2013. The structure and contents of this report was presented at the EFDA-TIMES workshop in Garching 12-13 December 2013. This report gives further background and references......, it summarises the work done during 2013, and it also contains presentations for promotion of fusion as a future element in the electricity generation mix and presentations for the modelling community concerning model development and model documentation – in particular for TIAM collaboration workshops....
Lu, Shih-I.
2018-01-01
We use the discrete solvent reaction field model to evaluate the linear and second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine-1-oxyde crystal. In this approach, crystal environment is created by supercell architecture. A self-consistent procedure is used to obtain charges and polarizabilities for environmental atoms. Impact of atomic polarizabilities on the properties of interest is highlighted. This approach is shown to give the second-order nonlinear optical susceptibilities within error bar of experiment as well as the linear optical susceptibilities in the same order as experiment. Similar quality of calculations are also applied to both 4-N,N-dimethylamino-3-acetamidonitrobenzene and 2-methyl-4-nitroaniline crystals.
A generalized model for optimal transport of images including dissipation and density modulation
Maas, Jan; Rumpf, Martin; Schö nlieb, Carola; Simon, Stefan
2015-01-01
transport to strongly dissipative dynamics. For this model a robust and effective variational time discretization of geodesic paths is proposed. This requires to minimize a discrete path energy consisting of a sum of consecutive image matching functionals
Advanced Modeling of Ramp Operations including Departure Status at Secondary Airports, Phase I
National Aeronautics and Space Administration — This project addresses three modeling elements relevant to NASA's IADS research and ATD-2 project, two related to ramp operations at primary airports and one related...
DEFF Research Database (Denmark)
Bahman, Amir Sajjad; Ma, Ke; Blaabjerg, Frede
2018-01-01
Detailed thermal dynamics of high power IGBT modules are important information for the reliability analysis and thermal design of power electronic systems. However, the existing thermal models have their limits to correctly predict these complicated thermal behavior in the IGBTs: The typically used...... thermal model based on one-dimensional RC lumps have limits to provide temperature distributions inside the device, moreover some variable factors in the real-field applications like the cooling and heating conditions of the converter cannot be adapted. On the other hand, the more advanced three......-dimensional thermal models based on Finite Element Method (FEM) need massive computations, which make the long-term thermal dynamics difficult to calculate. In this paper, a new lumped three-dimensional thermal model is proposed, which can be easily characterized from FEM simulations and can acquire the critical...
CSIR Research Space (South Africa)
Cooper, Antony K
2011-07-01
Full Text Available , Information and Computational Viewpoints of the Reference Model for Open Distributed Processing (RM-ODP). We identified six stakeholders: Policy Maker, Producer, Provider, Broker, Value-added Reseller and End User. The Internet has spawned the development...
Transverse Crack Modeling and Validation in Rotor Systems Including Thermal Effects
Directory of Open Access Journals (Sweden)
N. Bachschmid
2004-01-01
Full Text Available In this article, a model is described that allows one to simulate the static behavior of a transversal crack in a horizontal rotor, under the action of the weight and other possible static loads and the dynamical behavior of the rotating cracked shaft. The crack “breaths,” i.e., the mechanism of opening and closing of the crack, is ruled by the stress acting on the cracked section due to the external loads; in a rotor the stress is time-depending with a period equal to the period of rotation, thus the crack “periodically breaths.” An original simplified model is described that allows cracks of different shape to be modeled and thermal stresses to be taken into account, since they may influence the opening and closing mechanism. The proposed method has been validated using two criteria. Firstly, the crack “breathing” mechanism, simulated with the model, has been compared with the results obtained by a nonlinear 3-D FEM calculation and a good agreement in the results has been observed. Secondly, the proposed model allows the development of the equivalent cracked beam. The results of this model are compared with those obtained by the above-mentioned 3-D FEM. There is a good agreement in the results, of this case as well.
Including sugar cane in the agro-ecosystem model ORCHIDEE-STICS: calibration and validation
Valade, A.; Vuichard, N.; Ciais, P.; Viovy, N.
2011-12-01
Sugarcane is currently the most efficient bioenergy crop with regards to the energy produced per hectare. With approximately half the global bioethanol production in 2005, and a devoted land area expected to expand globally in the years to come, sugar cane is at the heart of the biofuel debate. Dynamic global vegetation models coupled with agronomical models are powerful and novel tools to tackle many of the environmental issues related to biofuels if they are carefully calibrated and validated against field observations. Here we adapt the agro-terrestrial model ORCHIDEE-STICS for sugar cane simulations. Observation data of LAI are used to evaluate the sensitivity of the model to parameters of nitrogen absorption and phenology, which are calibrated in a systematic way for six sites in Australia and La Reunion. We find that the optimal set of parameters is highly dependent on the sites' characteristics and that the model can reproduce satisfactorily the evolution of LAI. This careful calibration of ORCHIDEE-STICS for sugar cane biomass production for different locations and technical itineraries provides a strong basis for further analysis of the impacts of bioenergy-related land use change on carbon cycle budgets. As a next step, a sensitivity analysis is carried out to estimate the uncertainty of the model in biomass and carbon flux simulation due to its parameterization.
Chougule, Abhijit; Mann, Jakob; Kelly, Mark; Larsen, Gunner C.
2018-02-01
A spectral-tensor model of non-neutral, atmospheric-boundary-layer turbulence is evaluated using Eulerian statistics from single-point measurements of the wind speed and temperature at heights up to 100 m, assuming constant vertical gradients of mean wind speed and temperature. The model has been previously described in terms of the dissipation rate ɛ , the length scale of energy-containing eddies L , a turbulence anisotropy parameter Γ, the Richardson number Ri, and the normalized rate of destruction of temperature variance η _θ ≡ ɛ _θ /ɛ . Here, the latter two parameters are collapsed into a single atmospheric stability parameter z / L using Monin-Obukhov similarity theory, where z is the height above the Earth's surface, and L is the Obukhov length corresponding to Ri,η _θ. Model outputs of the one-dimensional velocity spectra, as well as cospectra of the streamwise and/or vertical velocity components, and/or temperature, and cross-spectra for the spatial separation of all three velocity components and temperature, are compared with measurements. As a function of the four model parameters, spectra and cospectra are reproduced quite well, but horizontal temperature fluxes are slightly underestimated in stable conditions. In moderately unstable stratification, our model reproduces spectra only up to a scale ˜ 1 km. The model also overestimates coherences for vertical separations, but is less severe in unstable than in stable cases.
A Novel Mean-Value Model of the Cardiovascular System Including a Left Ventricular Assist Device.
Ochsner, Gregor; Amacher, Raffael; Schmid Daners, Marianne
2017-06-01
Time-varying elastance models (TVEMs) are often used for simulation studies of the cardiovascular system with a left ventricular assist device (LVAD). Because these models are computationally expensive, they cannot be used for long-term simulation studies. In addition, their equilibria are periodic solutions, which prevent the extraction of a linear time-invariant model that could be used e.g. for the design of a physiological controller. In the current paper, we present a new type of model to overcome these problems: the mean-value model (MVM). The MVM captures the behavior of the cardiovascular system by representative mean values that do not change within the cardiac cycle. For this purpose, each time-varying element is manually converted to its mean-value counterpart. We compare the derived MVM to a similar TVEM in two simulation experiments. In both cases, the MVM is able to fully capture the inter-cycle dynamics of the TVEM. We hope that the new MVM will become a useful tool for researchers working on physiological control algorithms. This paper provides a plant model that enables for the first time the use of tools from classical control theory in the field of physiological LVAD control.
Canuto, V. M.
1994-01-01
The Reynolds numbers that characterize geophysical and astrophysical turbulence (Re approximately equals 10(exp 8) for the planetary boundary layer and Re approximately equals 10(exp 14) for the Sun's interior) are too large to allow a direct numerical simulation (DNS) of the fundamental Navier-Stokes and temperature equations. In fact, the spatial number of grid points N approximately Re(exp 9/4) exceeds the computational capability of today's supercomputers. Alternative treatments are the ensemble-time average approach, and/or the volume average approach. Since the first method (Reynolds stress approach) is largely analytical, the resulting turbulence equations entail manageable computational requirements and can thus be linked to a stellar evolutionary code or, in the geophysical case, to general circulation models. In the volume average approach, one carries out a large eddy simulation (LES) which resolves numerically the largest scales, while the unresolved scales must be treated theoretically with a subgrid scale model (SGS). Contrary to the ensemble average approach, the LES+SGS approach has considerable computational requirements. Even if this prevents (for the time being) a LES+SGS model to be linked to stellar or geophysical codes, it is still of the greatest relevance as an 'experimental tool' to be used, inter alia, to improve the parameterizations needed in the ensemble average approach. Such a methodology has been successfully adopted in studies of the convective planetary boundary layer. Experienc e with the LES+SGS approach from different fields has shown that its reliability depends on the healthiness of the SGS model for numerical stability as well as for physical completeness. At present, the most widely used SGS model, the Smagorinsky model, accounts for the effect of the shear induced by the large resolved scales on the unresolved scales but does not account for the effects of buoyancy, anisotropy, rotation, and stable stratification. The
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
Kinetic modelling of anaerobic hydrolysis of solid wastes, including disintegration processes
Energy Technology Data Exchange (ETDEWEB)
García-Gen, Santiago [Department of Chemical Engineering, Institute of Technology, University of Santiago de Compostela, 15782 Santiago de Compostela (Spain); Sousbie, Philippe; Rangaraj, Ganesh [INRA, UR50, Laboratoire de Biotechnologie de l’Environnement, Avenue des Etangs, Narbonne F-11100 (France); Lema, Juan M. [Department of Chemical Engineering, Institute of Technology, University of Santiago de Compostela, 15782 Santiago de Compostela (Spain); Rodríguez, Jorge, E-mail: jrodriguez@masdar.ac.ae [Department of Chemical Engineering, Institute of Technology, University of Santiago de Compostela, 15782 Santiago de Compostela (Spain); Institute Centre for Water and Environment (iWater), Masdar Institute of Science and Technology, PO Box 54224 Abu Dhabi (United Arab Emirates); Steyer, Jean-Philippe; Torrijos, Michel [INRA, UR50, Laboratoire de Biotechnologie de l’Environnement, Avenue des Etangs, Narbonne F-11100 (France)
2015-01-15
Highlights: • Fractionation of solid wastes into readily and slowly biodegradable fractions. • Kinetic coefficients estimation from mono-digestion batch assays. • Validation of kinetic coefficients with a co-digestion continuous experiment. • Simulation of batch and continuous experiments with an ADM1-based model. - Abstract: A methodology to estimate disintegration and hydrolysis kinetic parameters of solid wastes and validate an ADM1-based anaerobic co-digestion model is presented. Kinetic parameters of the model were calibrated from batch reactor experiments treating individually fruit and vegetable wastes (among other residues) following a new protocol for batch tests. In addition, decoupled disintegration kinetics for readily and slowly biodegradable fractions of solid wastes was considered. Calibrated parameters from batch assays of individual substrates were used to validate the model for a semi-continuous co-digestion operation treating simultaneously 5 fruit and vegetable wastes. The semi-continuous experiment was carried out in a lab-scale CSTR reactor for 15 weeks at organic loading rate ranging between 2.0 and 4.7 g VS/L d. The model (built in Matlab/Simulink) fit to a large extent the experimental results in both batch and semi-continuous mode and served as a powerful tool to simulate the digestion or co-digestion of solid wastes.
Results of including geometric nonlinearities in an aeroelastic model of an F/A-18
Buttrill, Carey S.
1989-01-01
An integrated, nonlinear simulation model suitable for aeroelastic modeling of fixed-wing aircraft has been developed. While the author realizes that the subject of modeling rotating, elastic structures is not closed, it is believed that the equations of motion developed and applied herein are correct to second order and are suitable for use with typical aircraft structures. The equations are not suitable for large elastic deformation. In addition, the modeling framework generalizes both the methods and terminology of non-linear rigid-body airplane simulation and traditional linear aeroelastic modeling. Concerning the importance of angular/elastic inertial coupling in the dynamic analysis of fixed-wing aircraft, the following may be said. The rigorous inclusion of said coupling is not without peril and must be approached with care. In keeping with the same engineering judgment that guided the development of the traditional aeroelastic equations, the effect of non-linear inertial effects for most airplane applications is expected to be small. A parameter does not tell the whole story, however, and modes flagged by the parameter as significant also need to be checked to see if the coupling is not a one-way path, i.e., the inertially affected modes can influence other modes.
Cracked rotors. A survey on static and dynamic behaviour including modelling and diagnosis
Energy Technology Data Exchange (ETDEWEB)
Bachschmid, Nicolo; Pennacchi, Paolo; Tanzi, Ezio [Politecnico di Milano (Italy). Dept. of Mechanical Engineering
2010-07-01
Cracks can develop in rotating shafts and can propagate to relevant depths without affecting consistently the normal operating conditions of the shaft. In order to avoid catastrophic failures, accurate vibration analyses have to be performed for crack detection. The identification of the crack location and depth is possible by means of a model based diagnostic approach, provided that the model of the crack and the model of the cracked shaft dynamical behavior are accurate and reliable. This monograph shows the typical dynamical behavior of cracked shafts and presents tests for detecting cracks. The book describes how to model cracks, how to simulate the dynamical behavior of cracked shaft, and compares the corresponding numerical with experimental results. All effects of cracks on the vibrations of rotating shafts are analyzed, and some results of a numerical sensitivity analysis of the vibrations to the presence and severity of the crack are shown. Finally the book describes some crack identification procedures and shows some results in model based crack identification in position and depth. The book is useful for higher university courses in mechanical and energetic engineering, but also for skilled technical people employed in power generation industries. (orig.)
Luo, Rutao; Piovoso, Michael J.; Martinez-Picado, Javier; Zurakowski, Ryan
2012-01-01
Mathematical models based on ordinary differential equations (ODE) have had significant impact on understanding HIV disease dynamics and optimizing patient treatment. A model that characterizes the essential disease dynamics can be used for prediction only if the model parameters are identifiable from clinical data. Most previous parameter identification studies for HIV have used sparsely sampled data from the decay phase following the introduction of therapy. In this paper, model parameters are identified from frequently sampled viral-load data taken from ten patients enrolled in the previously published AutoVac HAART interruption study, providing between 69 and 114 viral load measurements from 3–5 phases of viral decay and rebound for each patient. This dataset is considerably larger than those used in previously published parameter estimation studies. Furthermore, the measurements come from two separate experimental conditions, which allows for the direct estimation of drug efficacy and reservoir contribution rates, two parameters that cannot be identified from decay-phase data alone. A Markov-Chain Monte-Carlo method is used to estimate the model parameter values, with initial estimates obtained using nonlinear least-squares methods. The posterior distributions of the parameter estimates are reported and compared for all patients. PMID:22815727
A void ratio dependent water retention curve model including hydraulic hysteresis
Directory of Open Access Journals (Sweden)
Pasha Amin Y.
2016-01-01
Full Text Available Past experimental evidence has shown that Water Retention Curve (WRC evolves with mechanical stress and structural changes in soil matrix. Models currently available in the literature for capturing the volume change dependency of WRC are mainly empirical in nature requiring an extensive experimental programme for parameter identification which renders them unsuitable for practical applications. In this paper, an analytical model for the evaluation of the void ratio dependency of WRC in deformable porous media is presented. The approach proposed enables quantification of the dependency of WRC on void ratio solely based on the form of WRC at the reference void ratio and requires no additional parameters. The effect of hydraulic hysteresis on the evolution process is also incorporated in the model, an aspect rarely addressed in the literature. Expressions are presented for the evolution of main and scanning curves due to loading and change in the hydraulic path from scanning to main wetting/drying and vice versa as well as the WRC parameters such as air entry value, air expulsion value, pore size distribution index and slope of the scanning curve. The model is validated using experimental data on compacted and reconstituted soils subjected to various hydro-mechanical paths. Good agreement is obtained between model predictions and experimental data in all the cases considered.
Cheng, Lei; Li, Yizeng; Grosh, Karl
2013-08-15
An approximate boundary condition is developed in this paper to model fluid shear viscosity at boundaries of coupled fluid-structure system. The effect of shear viscosity is approximated by a correction term to the inviscid boundary condition, written in terms of second order in-plane derivatives of pressure. Both thin and thick viscous boundary layer approximations are formulated; the latter subsumes the former. These approximations are used to develop a variational formation, upon which a viscous finite element method (FEM) model is based, requiring only minor modifications to the boundary integral contributions of an existing inviscid FEM model. Since this FEM formulation has only one degree of freedom for pressure, it holds a great computational advantage over the conventional viscous FEM formulation which requires discretization of the full set of linearized Navier-Stokes equations. The results from thick viscous boundary layer approximation are found to be in good agreement with the prediction from a Navier-Stokes model. When applicable, thin viscous boundary layer approximation also gives accurate results with computational simplicity compared to the thick boundary layer formulation. Direct comparison of simulation results using the boundary layer approximations and a full, linearized Navier-Stokes model are made and used to evaluate the accuracy of the approximate technique. Guidelines are given for the parameter ranges over which the accurate application of the thick and thin boundary approximations can be used for a fluid-structure interaction problem.
A Two-Account Life Insurance Model for Scenario-Based Valuation Including Event Risk
DEFF Research Database (Denmark)
Jensen, Ninna Reitzel; Schomacker, Kristian Juul
2015-01-01
Using a two-account model with event risk, we model life insurance contracts taking into account both guaranteed and non-guaranteed payments in participating life insurance as well as in unit-linked insurance. Here, event risk is used as a generic term for life insurance events, such as death......, disability, etc. In our treatment of participating life insurance, we have special focus on the bonus schemes “consolidation” and “additional benefits”, and one goal is to formalize how these work and interact. Another goal is to describe similarities and differences between participating life insurance...... product types. This enables comparison of participating life insurance products and unit-linked insurance products, thus building a bridge between the two different ways of formalizing life insurance products. Finally, our model distinguishes itself from the existing literature by taking into account...
A new mammalian circadian oscillator model including the cAMP module
International Nuclear Information System (INIS)
Jun-Wei, Wang; Tian-Shou, Zhou
2009-01-01
In this paper, we develop a new mathematical model for the mammalian circadian clock, which incorporates both transcriptional/translational feedback loops (TTFLs) and a cAMP-mediated feedback loop. The model shows that TTFLs and cAMP signalling cooperatively drive the circadian rhythms. It reproduces typical experimental observations with qualitative similarities, e.g. circadian oscillations in constant darkness and entrainment to light–dark cycles. In addition, it can explain the phenotypes of cAMP-mutant and Rev-erbα −/− -mutant mice, and help us make an experimentally-testable prediction: oscillations may be rescued when arrhythmic mice with constitutively low concentrations of cAMP are crossed with Rev-erbα −/− mutant mice. The model enhances our understanding of the mammalian circadian clockwork from the viewpoint of the entire cell. (cross-disciplinary physics and related areas of science and technology)
A Simple Model of Fields Including the Strong or Nuclear Force and a Cosmological Speculation
Directory of Open Access Journals (Sweden)
David L. Spencer
2016-10-01
Full Text Available Reexamining the assumptions underlying the General Theory of Relativity and calling an object's gravitational field its inertia, and acceleration simply resistance to that inertia, yields a simple field model where the potential (kinetic energy of a particle at rest is its capacity to move itself when its inertial field becomes imbalanced. The model then attributes electromagnetic and strong forces to the effects of changes in basic particle shape. Following up on the model's assumption that the relative intensity of a particle's gravitational field is always inversely related to its perceived volume and assuming that all black holes spin, may create the possibility of a cosmic rebound where a final spinning black hole ends with a new Big Bang.
Directory of Open Access Journals (Sweden)
P.-L. Blelly
2005-02-01
Full Text Available The TRANSCAR ionospheric model was extended to account for the convection of the magnetic field lines in the auroral and polar ionosphere. A mixed Eulerian-Lagrangian 13-moment approach was used to describe the dynamics of an ionospheric plasma tube. In the present study, one focuses on large scale transports in the polar ionosphere. The model was used to simulate a 35-h period of EISCAT-UHF observations on 16-17 February 1993. The first day was magnetically quiet, and characterized by elevated electron concentrations: the diurnal F_{2} layer reached as much as 10^{12}m^{-3}, which is unusual for a winter and moderate solar activity (F_{10.7}=130 period. An intense geomagnetic event occurred on the second day, seen in the data as a strong intensification of the ionosphere convection velocities in the early afternoon (with the northward electric field reaching 150mVm^{-1} and corresponding frictional heating of the ions up to 2500K. The simulation used time-dependent AMIE outputs to infer flux-tube transports in the polar region, and to provide magnetospheric particle and energy inputs to the ionosphere. The overall very good agreement, obtained between the model and the observations, demonstrates the high ability of the extended TRANSCAR model for quantitative modelling of the high-latitude ionosphere; however, some differences are found which are attributed to the precipitation of electrons with very low energy. All these results are finally discussed in the frame of modelling the auroral ionosphere with space weather applications in mind.
Directory of Open Access Journals (Sweden)
P.-L. Blelly
2005-02-01
Full Text Available The TRANSCAR ionospheric model was extended to account for the convection of the magnetic field lines in the auroral and polar ionosphere. A mixed Eulerian-Lagrangian 13-moment approach was used to describe the dynamics of an ionospheric plasma tube. In the present study, one focuses on large scale transports in the polar ionosphere. The model was used to simulate a 35-h period of EISCAT-UHF observations on 16-17 February 1993. The first day was magnetically quiet, and characterized by elevated electron concentrations: the diurnal F2 layer reached as much as 1012m-3, which is unusual for a winter and moderate solar activity (F10.7=130 period. An intense geomagnetic event occurred on the second day, seen in the data as a strong intensification of the ionosphere convection velocities in the early afternoon (with the northward electric field reaching 150mVm-1 and corresponding frictional heating of the ions up to 2500K. The simulation used time-dependent AMIE outputs to infer flux-tube transports in the polar region, and to provide magnetospheric particle and energy inputs to the ionosphere. The overall very good agreement, obtained between the model and the observations, demonstrates the high ability of the extended TRANSCAR model for quantitative modelling of the high-latitude ionosphere; however, some differences are found which are attributed to the precipitation of electrons with very low energy. All these results are finally discussed in the frame of modelling the auroral ionosphere with space weather applications in mind.
A Two-Phase Solid/Fluid Model for Dense Granular Flows Including Dilatancy Effects
Mangeney, Anne; Bouchut, Francois; Fernandez-Nieto, Enrique; Narbona-Reina, Gladys
2015-04-01
We propose a thin layer depth-averaged two-phase model to describe solid-fluid mixtures such as debris flows. It describes the velocity of the two phases, the compression/dilatation of the granular media and its interaction with the pore fluid pressure, that itself modifies the friction within the granular phase (Iverson et al., 2010). The model is derived from a 3D two-phase model proposed by Jackson (2000) based on the 4 equations of mass and momentum conservation within the two phases. This system has 5 unknowns: the solid and fluid velocities, the solid and fluid pressures and the solid volume fraction. As a result, an additional equation inside the mixture is necessary to close the system. Surprisingly, this issue is inadequately accounted for in the models that have been developed on the basis of Jackson's work (Bouchut et al., 2014). In particular, Pitman and Le replaced this closure simply by imposing an extra boundary condition at the surface of the flow. When making a shallow expansion, this condition can be considered as a closure condition. However, the corresponding model cannot account for a dissipative energy balance. We propose here an approach to correctly deal with the thermodynamics of Jackson's equations. We close the mixture equations by a weak compressibility relation involving a critical density, or equivalently a critical pressure. Moreover, we relax one boundary condition, making it possible for the fluid to escape the granular media when compression of the granular mass occurs. Furthermore, we introduce second order terms in the equations making it possible to describe the evolution of the pore fluid pressure in response to the compression/dilatation of the granular mass without prescribing an extra ad-hoc equation for the pore pressure. We prove that the energy balance associated with this Jackson closure is dissipative, as well as its thin layer associated model. We present several numerical tests for the 1D case that are compared to the
Molecular Modeling of Aerospace Polymer Matrices Including Carbon Nanotube-Enhanced Epoxy
Radue, Matthew S.
Carbon fiber (CF) composites are increasingly replacing metals used in major structural parts of aircraft, spacecraft, and automobiles. The current limitations of carbon fiber composites are addressed through computational material design by modeling the salient aerospace matrix materials. Molecular Dynamics (MD) models of epoxies with and without carbon nanotube (CNT) reinforcement and models of pure bismaleimides (BMIs) were developed to elucidate structure-property relationships for improved selection and tailoring of matrices. The influence of monomer functionality on the mechanical properties of epoxies is studied using the Reax Force Field (ReaxFF). From deformation simulations, the Young's modulus, yield point, and Poisson's ratio are calculated and analyzed. The results demonstrate an increase in stiffness and yield strength with increasing resin functionality. Comparison between the network structures of distinct epoxies is further advanced by the Monomeric Degree Index (MDI). Experimental validation demonstrates the MD results correctly predict the relationship in Young's moduli for all epoxies modeled. Therefore, the ReaxFF is confirmed to be a useful tool for studying the mechanical behavior of epoxies. While epoxies have been well-studied using MD, there has been no concerted effort to model cured BMI polymers due to the complexity of the network-forming reactions. A novel, adaptable crosslinking framework is developed for implementing 5 distinct cure reactions of Matrimid-5292 (a BMI resin) and investigating the network structure using MD simulations. The influence of different cure reactions and extent of curing are analyzed on the several thermo-mechanical properties such as mass density, glass transition temperature, coefficient of thermal expansion, elastic moduli, and thermal conductivity. The developed crosslinked models correctly predict experimentally observed trends for various properties. Finally, the epoxies modeled (di-, tri-, and tetra
International Nuclear Information System (INIS)
Rest, J.; Hofman, G.L.
1997-01-01
The Dispersion Analysis Research Tool (DART) contains models for fission-gas-induced fuel swelling, interaction of fuel with the matrix aluminum, for the resultant reaction-product swelling, and for the calculation of the stress gradient within the fuel particle. The effects of an aluminide shell on fuel particle swelling are evaluated. Validation of the model is demonstrated by a comparison of DART calculations of fuel swelling of U 3 SiAl-Al and U 3 Si 2 -Al for various dispersion fuel element designs with the data
International Nuclear Information System (INIS)
Niehaus, T A; Suhai, S; March, N H
2008-01-01
Holas, Howard and March (2003 Phys. Lett. A 310 451) have obtained analytic solutions for ground-state properties of a whole family of two-electron spin-compensated harmonically confined model atoms whose different members are characterized by a specific interparticle potential energy u(r 12 ). Here, we make a start on the dynamic generalization of the harmonic external potential, the motivation being the serious criticism levelled recently against the foundations of time-dependent density-functional theory (e.g., Schirmer and Dreuw 2007 Phys. Rev. A 75 022513). In this context, we derive a simplified expression for the time-dependent electron density for arbitrary interparticle interaction, which is fully determined by a one-dimensional non-interacting Hamiltonian. Moreover, a closed solution for the momentum space density in the Moshinsky model is obtained
Dynamic Modeling for the Design and Cyclic Operation of an Atomic Layer Deposition (ALD Reactor
Directory of Open Access Journals (Sweden)
Curtisha D. Travis
2013-08-01
Full Text Available A laboratory-scale atomic layer deposition (ALD reactor system model is derived for alumina deposition using trimethylaluminum and water as precursors. Model components describing the precursor thermophysical properties, reactor-scale gas-phase dynamics and surface reaction kinetics derived from absolute reaction rate theory are integrated to simulate the complete reactor system. Limit-cycle solutions defining continuous cyclic ALD reactor operation are computed with a fixed point algorithm based on collocation discretization in time, resulting in an unambiguous definition of film growth-per-cycle (gpc. A key finding of this study is that unintended chemical vapor deposition conditions can mask regions of operation that would otherwise correspond to ideal saturating ALD operation. The use of the simulator for assisting in process design decisions is presented.
Rényi Entropies from Random Quenches in Atomic Hubbard and Spin Models
Elben, A.; Vermersch, B.; Dalmonte, M.; Cirac, J. I.; Zoller, P.
2018-02-01
We present a scheme for measuring Rényi entropies in generic atomic Hubbard and spin models using single copies of a quantum state and for partitions in arbitrary spatial dimensions. Our approach is based on the generation of random unitaries from random quenches, implemented using engineered time-dependent disorder potentials, and standard projective measurements, as realized by quantum gas microscopes. By analyzing the properties of the generated unitaries and the role of statistical errors, with respect to the size of the partition, we show that the protocol can be realized in existing quantum simulators and used to measure, for instance, area law scaling of entanglement in two-dimensional spin models or the entanglement growth in many-body localized systems.
Energy Technology Data Exchange (ETDEWEB)
Johns, H. M., E-mail: hjohns@lanl.gov; Lanier, N. E.; Kline, J. L.; Fontes, C. J.; Perry, T. S.; Fryer, C. L.; Sherrill, M. E. [Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87544 (United States); Brown, C. R. D.; Morton, J. W. [AWE Aldermaston, Berkshire, Reading RG7 4PR (United Kingdom); Hager, J. D. [Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, New Mexico 87544 (United States); Lockheed-Martin, 497 Electronics Parkway, Syracuse, New York 13221 (United States)
2016-11-15
We present synthetic transmission spectra generated with PrismSPECT utilizing both the ATBASE model and the Los Alamos opacity library (OPLIB) to evaluate whether an alternative choice in atomic data will impact modeling of experimental data from radiation transport experiments using Sc-doped aerogel foams (ScSi{sub 6}O{sub 12} at 75 mg/cm{sup 3} density). We have determined that in the 50-200 eV T{sub e} range there is a significant difference in the 1s-3p spectra, especially below 100 eV, and for T{sub e} = 200 eV above 5000 eV in photon energy. Examining synthetic spectra generated using OPLIB with 300 resolving power reveals spectral sensitivity to T{sub e} changes of ∼3 eV.
Dusty Plasma Modeling of the Fusion Reactor Sheath Including Collisional-Radiative Effects
International Nuclear Information System (INIS)
Dezairi, Aouatif; Samir, Mhamed; Eddahby, Mohamed; Saifaoui, Dennoun; Katsonis, Konstantinos; Berenguer, Chloe
2008-01-01
The structure and the behavior of the sheath in Tokamak collisional plasmas has been studied. The sheath is modeled taking into account the presence of the dust 2 and the effects of the charged particle collisions and radiative processes. The latter may allow for optical diagnostics of the plasma.
Analysis of shallow water experimental acoustic data including normal mode model comparisons
McHugh, R.; Simons, D.G.
2000-01-01
Ss part of a propagation model validation exercise experimental acoustic and oceanographic data was collected from a shallow-water, long-range channel, off the west coast of Scotland. Temporal variability effects in this channel were assessed through visual inspection of stacked plots, each of which
Description of the new version 4.0 of the tritium model UFOTRI including user guide
International Nuclear Information System (INIS)
Raskob, W.
1993-08-01
In view of the future operation of fusion reactors the release of tritium may play a dominant role during normal operation as well as after accidents. Because of its physical and chemical properties which differ significantly from those of other radionuclides, the model UFOTRI for assessing the radiological consequences of accidental tritium releases has been developed. It describes the behaviour of tritium in the biosphere and calculates the radiological impact on individuals and the population due to the direct exposure and by the ingestion pathways. Processes such as the conversion of tritium gas into tritiated water (HTO) in the soil, re-emission after deposition and the conversion of HTO into organically bound tritium, are considered. The use of UFOTRI in its probabilistic mode shows the spectrum of the radiological impact together with the associated probability of occurrence. A first model version was established in 1991. As the ongoing work on investigating the main processes of the tritium behaviour in the environment shows up new results, the model has been improved in several points. The report describes the changes incorporated into the model since 1991. Additionally provides the up-dated user guide for handling the revised UFOTRI version which will be distributed to interested organizations. (orig.) [de
3D numerical surface charge model including relative permeability : the general theory
Casteren, van D.T.E.H.; Paulides, J.J.H.; Lomonova, E.A.
2014-01-01
One of the still "open" issues within low-frequency magnetics is the inclusion of µr in the calculations using the magnetic charge method. In this paper a new iterative method to take the relative permeability into account is investigated. Results show that the model accurately accounts for the
Modeling the elastic behavior of ductile cast iron including anisotropy in the graphite nodules
DEFF Research Database (Denmark)
Andriollo, Tito; Thorborg, Jesper; Hattel, Jesper Henri
2016-01-01
by means of a 3D periodic unit cell model. In this respect, an explicit procedure to enforce both periodic displacement and periodic traction boundary conditions in ABAQUS is presented, and the importance of fulfilling the traction continuity conditions at the unit cell boundaries is discussed. It is shown...
Loss and thermal model for power semiconductors including device rating information
DEFF Research Database (Denmark)
Ma, Ke; Bahman, Amir Sajjad; Beczkowski, Szymon
2014-01-01
The electrical loading and device rating are both important factors that determine the loss and thermal behaviors of power semiconductor devices. In the existing loss and thermal models, only the electrical loadings are focused and treated as design variables, while the device rating is normally...
International Nuclear Information System (INIS)
Lee, P.D.; Chirazi, A.; Atwood, R.C.; Wang, W.
2004-01-01
Phase transition phenomena in metallic alloys involve complex physical processes occurring over a wide range of temporal, spatial and energy scales. Multiscale modelling is a powerful methodology for understanding these complex systems. In this paper, a multiscale model of grain and pore formation is presented during solidification. At the microscale, a combined stochastic-deterministic approach based on the cellular automata method is used to solve multicomponent diffusion in a three-phase system (liquid, solid and gas), simulating the nucleation and growth of both grains and pores. The impingement of the growing pores upon the developing solid is also solved to predict the tortuous shape of the porosity, a critical factor for fatigue properties. The micromodel is coupled with a finite element method (FEM) solution of the macroscale heat transfer and fluid flow in industrial castings through the temperature and pressure fields. The result model was used to investigate the influence of local solidification time, hydrogen content, local metallostatic pressure and alloy composition upon the predicted grain structure and pore morphology. Comparison of the model predictions to both laboratory and industrial scale castings are presented
Situational effects of the school factors included in the dynamic model of educational effectiveness
Creerners, Bert; Kyriakides, Leonidas
We present results of a longitudinal study in which 50 schools, 113 classes and 2,542 Cypriot primary students participated. We tested the validity of the dynamic model of educational effectiveness and especially its assumption that the impact of school factors depends on the current situation of
Non-local modelling of cyclic thermal shock damage including parameter estimation
Damhof, F.; Brekelmans, W.A.M.; Geers, M.G.D.
2011-01-01
In this paper, rate dependent evolution laws are identified and characterized to model the mechanical (elasticity-based) and thermal damage occurring in coarse grain refractory material subject to cyclic thermal shock. The interacting mechanisms for elastic deformation driven damage induced by
Logical diagnosis model turbojet engine including double-circuit intermittent flow of his injuries
Directory of Open Access Journals (Sweden)
О.П. Стьопушкіна
2007-01-01
Full Text Available In this article is considered question of the change quantitative and qualitative factors of the technical condition constructive element running part of jet engine. As a result called on experimental studies diagnostic sign were definite sign with provision for intermittent damages and on base this is built expert model of the turbojet double-circuit engine.
Static aeroelastic analysis including geometric nonlinearities based on reduced order model
Directory of Open Access Journals (Sweden)
Changchuan Xie
2017-04-01
Full Text Available This paper describes a method proposed for modeling large deflection of aircraft in nonlinear aeroelastic analysis by developing reduced order model (ROM. The method is applied for solving the static aeroelastic and static aeroelastic trim problems of flexible aircraft containing geometric nonlinearities; meanwhile, the non-planar effects of aerodynamics and follower force effect have been considered. ROMs are computational inexpensive mathematical representations compared to traditional nonlinear finite element method (FEM especially in aeroelastic solutions. The approach for structure modeling presented here is on the basis of combined modal/finite element (MFE method that characterizes the stiffness nonlinearities and we apply that structure modeling method as ROM to aeroelastic analysis. Moreover, the non-planar aerodynamic force is computed by the non-planar vortex lattice method (VLM. Structure and aerodynamics can be coupled with the surface spline method. The results show that both of the static aeroelastic analysis and trim analysis of aircraft based on structure ROM can achieve a good agreement compared to analysis based on the FEM and experimental result.
Saidi, Maryam; Towhidkhah, Farzad; Gharibzadeh, Shahriar; Lari, Abdolaziz Azizi
2013-12-01
Humans perceive the surrounding world by integration of information through different sensory modalities. Earlier models of multisensory integration rely mainly on traditional Bayesian and causal Bayesian inferences for single causal (source) and two causal (for two senses such as visual and auditory systems), respectively. In this paper a new recurrent neural model is presented for integration of visual and proprioceptive information. This model is based on population coding which is able to mimic multisensory integration of neural centers in the human brain. The simulation results agree with those achieved by casual Bayesian inference. The model can also simulate the sensory training process of visual and proprioceptive information in human. Training process in multisensory integration is a point with less attention in the literature before. The effect of proprioceptive training on multisensory perception was investigated through a set of experiments in our previous study. The current study, evaluates the effect of both modalities, i.e., visual and proprioceptive training and compares them with each other through a set of new experiments. In these experiments, the subject was asked to move his/her hand in a circle and estimate its position. The experiments were performed on eight subjects with proprioception training and eight subjects with visual training. Results of the experiments show three important points: (1) visual learning rate is significantly more than that of proprioception; (2) means of visual and proprioceptive errors are decreased by training but statistical analysis shows that this decrement is significant for proprioceptive error and non-significant for visual error, and (3) visual errors in training phase even in the beginning of it, is much less than errors of the main test stage because in the main test, the subject has to focus on two senses. The results of the experiments in this paper is in agreement with the results of the neural model
Jiang, Yang; Zhang, Haiyang; Feng, Wei; Tan, Tianwei
2015-12-28
Metal ions play an important role in the catalysis of metalloenzymes. To investigate metalloenzymes via molecular modeling, a set of accurate force field parameters for metal ions is highly imperative. To extend its application range and improve the performance, the dummy atom model of metal ions was refined through a simple parameter screening strategy using the Mg(2+) ion as an example. Using the AMBER ff03 force field with the TIP3P model, the refined model accurately reproduced the experimental geometric and thermodynamic properties of Mg(2+). Compared with point charge models and previous dummy atom models, the refined dummy atom model yields an enhanced performance for producing reliable ATP/GTP-Mg(2+)-protein conformations in three metalloenzyme systems with single or double metal centers. Similar to other unbounded models, the refined model failed to reproduce the Mg-Mg distance and favored a monodentate binding of carboxylate groups, and these drawbacks needed to be considered with care. The outperformance of the refined model is mainly attributed to the use of a revised (more accurate) experimental solvation free energy and a suitable free energy correction protocol. This work provides a parameter screening strategy that can be readily applied to refine the dummy atom models for metal ions.
European column buckling curves and finite element modelling including high strength steels
DEFF Research Database (Denmark)
Jönsson, Jeppe; Stan, Tudor-Cristian
2017-01-01
Eurocode allows for finite element modelling of plated steel structures, however the information in the code on how to perform the analysis or what assumptions to make is quite sparse. The present paper investigates the deterministic modelling of flexural column buckling using plane shell elements...... imperfections may be very conservative if considered by finite element analysis as described in the current Eurocode code. A suggestion is given for a slightly modified imperfection formula within the Ayrton-Perry formulation leading to adequate inclusion of modern high grade steels within the original four...... bucking curves. It is also suggested that finite element or frame analysis may be performed with equivalent column bow imperfections extracted directly from the Ayrton-Perry formulation....
Classical model for nuclear collisions including the meson degree of freedom
International Nuclear Information System (INIS)
Babinet, R.; Kunz, J.; Mosel, U.; Wilets, L.
1980-01-01
Many different approaches have been taken to describe high energy heavy ion collisions. L. Wilets et al proposed a classical treatment of the problem. In his model non-relativistic nucleons move on classical trajectories. However, the Pauli-principle is simulated by a momentum dependent potential acting between the nucleons. This model is extended in two ways. The nucleons are coupled to a pionfield, which enables us to describe inelastic processes. Nucleons and pionfiled are treated completely relativistically, this also assures Lorentz invariance. We aim at a set of classical equations of motion describing the interacting system of nucleons and pionfield. These classical equations should have a quantum mechanical basis. Further, they should contain such fundamental properties of the pion-nucleon system as the Δ(3,3)-resonance, at least in a qualitative manner. (orig./FKS)
International Nuclear Information System (INIS)
Seiler, J.M.; Bonnet, J.M.; Bernaz, L.
2001-01-01
Extensive studies have been performed to investigate the heat transfer within a molten corium pool (homogeneous, stratified and with miscibility gap): Synthesis of heat transfer correlations in molten pool (homogeneous and stratified), Focusing effect in stratified metal layer, DNS analysis of Rayleigh Benard instabilities at the top boundary; interpretation of the different convection regimes and exponents affecting the Rayleigh number in the heat transfer correlations, Molten pool model for corium presenting a miscibility gap. Condition for de-stratification. (authors)
Framework of cloud parameterization including ice for 3-D mesoscale models
Energy Technology Data Exchange (ETDEWEB)
Levkov, L; Jacob, D; Eppel, D; Grassl, H
1989-01-01
A parameterization scheme for the simulation of ice in clouds incorporated into the hydrostatic version of the GKSS three-dimensional mesoscale model. Numerical simulations of precipitation are performed: over the Northe Sea, the Hawaiian trade wind area and in the region of the intertropical convergence zone. Not only some major features of convective structures in all three areas but also cloud-aerosol interactions have successfully been simulated. (orig.) With 19 figs., 2 tabs.
The baryonic spectrum in a constituent quark model including a three-body force
International Nuclear Information System (INIS)
Desplanques, B.; Gignoux, C.; Silvestre-Brac, B.; Gonzalez, P.; Navarro, J.; Noguera, S.
1992-01-01
We analyze, within a non-relativistic quark model, the low energy part of the baryonic spectrum in the octet and decuplet flavour representations. The relevance of a strong Coulomb potential is emphasized in order to explain its general features. The addition of a three-body force allows to solve the 'Roper puzzle', giving a consistent explanation to its relative position in the spectrum. (orig.)
Energy Technology Data Exchange (ETDEWEB)
Seiler, J.M.; Bonnet, J.M.; Bernaz, L. [CEA Grenoble (France)
2001-07-01
Extensive studies have been performed to investigate the heat transfer within a molten corium pool (homogeneous, stratified and with miscibility gap): Synthesis of heat transfer correlations in molten pool (homogeneous and stratified), Focusing effect in stratified metal layer, DNS analysis of Rayleigh Benard instabilities at the top boundary; interpretation of the different convection regimes and exponents affecting the Rayleigh number in the heat transfer correlations, Molten pool model for corium presenting a miscibility gap. Condition for de-stratification. (authors)
An Evacuation Model for Passenger Ships That Includes the Influence of Obstacles in Cabins
Directory of Open Access Journals (Sweden)
Baocheng Ni
2017-01-01
Full Text Available Passenger behavior and ship environment are the key factors affecting evacuation efficiency. However, current studies ignore the interior layout of passenger ship cabins and treat the cabins as empty rooms. To investigate the influence of obstacles (e.g., tables and stools on cabin evacuation, we propose an agent-based social force model for advanced evacuation analysis of passenger ships; this model uses a goal-driven submodel to determine a plan and an extended social force submodel to govern the movement of passengers. The extended social force submodel considers the interaction forces between the passengers, crew, and obstacles and minimises the range of these forces to improve computational efficiency. We drew the following conclusions based on a series of evacuation simulations conducted in this study: (1 the proposed model endows the passenger with the behaviors of bypassing and crossing obstacles, (2 funnel-shaped exits from cabins can improve evacuation efficiency, and (3 as the exit angle increases, the evacuation time also increases. These findings offer ship designers some insight towards increasing the safety of large passenger ships.
Kinetic model of water disinfection using peracetic acid including synergistic effects.
Flores, Marina J; Brandi, Rodolfo J; Cassano, Alberto E; Labas, Marisol D
2016-01-01
The disinfection efficiencies of a commercial mixture of peracetic acid against Escherichia coli were studied in laboratory scale experiments. The joint and separate action of two disinfectant agents, hydrogen peroxide and peracetic acid, were evaluated in order to observe synergistic effects. A kinetic model for each component of the mixture and for the commercial mixture was proposed. Through simple mathematical equations, the model describes different stages of attack by disinfectants during the inactivation process. Based on the experiments and the kinetic parameters obtained, it could be established that the efficiency of hydrogen peroxide was much lower than that of peracetic acid alone. However, the contribution of hydrogen peroxide was very important in the commercial mixture. It should be noted that this improvement occurred only after peracetic acid had initiated the attack on the cell. This synergistic effect was successfully explained by the proposed scheme and was verified by experimental results. Besides providing a clearer mechanistic understanding of water disinfection, such models may improve our ability to design reactors.
A stepped leader model for lightning including charge distribution in branched channels
Energy Technology Data Exchange (ETDEWEB)
Shi, Wei; Zhang, Li [School of Electrical Engineering, Shandong University, Jinan 250061 (China); Li, Qingmin, E-mail: lqmeee@ncepu.edu.cn [Beijing Key Lab of HV and EMC, North China Electric Power University, Beijing 102206 (China); State Key Lab of Alternate Electrical Power System with Renewable Energy Sources, Beijing 102206 (China)
2014-09-14
The stepped leader process in negative cloud-to-ground lightning plays a vital role in lightning protection analysis. As lightning discharge usually presents significant branched or tortuous channels, the charge distribution along the branched channels and the stochastic feature of stepped leader propagation were investigated in this paper. The charge density along the leader channel and the charge in the leader tip for each lightning branch were approximated by introducing branch correlation coefficients. In combination with geometric characteristics of natural lightning discharge, a stochastic stepped leader propagation model was presented based on the fractal theory. By comparing simulation results with the statistics of natural lightning discharges, it was found that the fractal dimension of lightning trajectory in simulation was in the range of that observed in nature and the calculation results of electric field at ground level were in good agreement with the measurements of a negative flash, which shows the validity of this proposed model. Furthermore, a new equation to estimate the lightning striking distance to flat ground was suggested based on the present model. The striking distance obtained by this new equation is smaller than the value estimated by previous equations, which indicates that the traditional equations may somewhat overestimate the attractive effect of the ground.
A stepped leader model for lightning including charge distribution in branched channels
International Nuclear Information System (INIS)
Shi, Wei; Zhang, Li; Li, Qingmin
2014-01-01
The stepped leader process in negative cloud-to-ground lightning plays a vital role in lightning protection analysis. As lightning discharge usually presents significant branched or tortuous channels, the charge distribution along the branched channels and the stochastic feature of stepped leader propagation were investigated in this paper. The charge density along the leader channel and the charge in the leader tip for each lightning branch were approximated by introducing branch correlation coefficients. In combination with geometric characteristics of natural lightning discharge, a stochastic stepped leader propagation model was presented based on the fractal theory. By comparing simulation results with the statistics of natural lightning discharges, it was found that the fractal dimension of lightning trajectory in simulation was in the range of that observed in nature and the calculation results of electric field at ground level were in good agreement with the measurements of a negative flash, which shows the validity of this proposed model. Furthermore, a new equation to estimate the lightning striking distance to flat ground was suggested based on the present model. The striking distance obtained by this new equation is smaller than the value estimated by previous equations, which indicates that the traditional equations may somewhat overestimate the attractive effect of the ground.
Modeling and Control of Risley Prism Beam Steering Including BLDC Motors
Gunnarsson, Oscar
2016-01-01
Saab AB Training & Simulation is specialized on military training, including laserbased training. To continue being the world leader in this area, a new generationof laser simulators needs to be developed. To simplify the development of thishighly complex system, this master thesis have resulted in a MATLAB/Simulinkmodel which simulates the electro-opto/mechanical system representing theirlaser based simulation platform. The focus of this master thesis has been to simulateand control the ...
International Nuclear Information System (INIS)
Quinn, C.M.; Schwartz, M.E.
1981-01-01
The chemistry of large systems such as clusters may be readily investigated by valence-electron theories based on model potentials, but such an approach does not allow for the examination of core-electron binding energies which are commonly measured experimentally for such systems. Here we merge our previously developed Gaussian based valence-electron model potential theory with all-electron ab initio theory to allow for the calculation of core orbital binding energies when desired. For the atoms whose cores are to be examined, we use the real nuclear changes, all of the electrons, and the appropriate many-electron basis sets. For the rest of the system we use reduced nuclear charges, the Gaussian based model potentials, only the valence electrons, and appropriate valence-electron basis sets. Detailed results for neutral Al 2 are presented for the cases of all-electron, mixed real--model, and model--model SCF--MO calculations. Several different all-electron and valence electron calculations have been done to test the use of the model potential per se, as well as the effect of basis set choice. The results are in all cases in excellent agreement with one another. Based on these studies, a set of ''double-zeta'' valence and all-electron basis functions have been used for further SCF--MO studies on Al 3 , Al 4 , AlNO, and OAl 3 . For a variety of difference combinations of real and model atoms we find excellent agreement for relative total energies, orbital energies (both core and valence), and Mulliken atomic populations. Finally, direct core-hole-state ionic calculations are reported in detail for Al 2 and AlNO, and noted for Al 3 and Al 4 . Results for corresponding frozen-orbital energy differences, relaxed SCF--MO energy differences, and relaxation energies are in all cases in excellent agreement (never differing by more than 0.07 eV, usually by somewhat less). The study clearly demonstrates the accuracy of the mixed real--model theory
The Pre-Service Science Teachers' Mental Models for Concept of Atoms and Learning Difficulties
Kiray, Seyit Ahmet
2016-01-01
The purpose of this study is to reveal the pre-service science teachers' difficulties about the concept of atoms. The data was collected from two different sources: The Draw an Atom Test (DAAT) and face-to-face interviews. Draw an atom test (DAAT) were administered to the 142 science teacher candidates. To elaborate the results, the researcher…
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)
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.
Extending Galactic Habitable Zone Modeling to Include the Emergence of Intelligent Life.
Morrison, Ian S; Gowanlock, Michael G
2015-08-01
Previous studies of the galactic habitable zone have been concerned with identifying those regions of the Galaxy that may favor the emergence of complex life. A planet is deemed habitable if it meets a set of assumed criteria for supporting the emergence of such complex life. In this work, we extend the assessment of habitability to consider the potential for life to further evolve to the point of intelligence--termed the propensity for the emergence of intelligent life, φI. We assume φI is strongly influenced by the time durations available for evolutionary processes to proceed undisturbed by the sterilizing effects of nearby supernovae. The times between supernova events provide windows of opportunity for the evolution of intelligence. We developed a model that allows us to analyze these window times to generate a metric for φI, and we examine here the spatial and temporal variation of this metric. Even under the assumption that long time durations are required between sterilizations to allow for the emergence of intelligence, our model suggests that the inner Galaxy provides the greatest number of opportunities for intelligence to arise. This is due to the substantially higher number density of habitable planets in this region, which outweighs the effects of a higher supernova rate in the region. Our model also shows that φI is increasing with time. Intelligent life emerged at approximately the present time at Earth's galactocentric radius, but a similar level of evolutionary opportunity was available in the inner Galaxy more than 2 Gyr ago. Our findings suggest that the inner Galaxy should logically be a prime target region for searches for extraterrestrial intelligence and that any civilizations that may have emerged there are potentially much older than our own.
Double pendulum model for a tennis stroke including a collision process
Youn, Sun-Hyun
2015-10-01
By means of adding a collision process between the ball and racket in the double pendulum model, we analyzed the tennis stroke. The ball and the racket system may be accelerated during the collision time; thus, the speed of the rebound ball does not simply depend on the angular velocity of the racket. A higher angular velocity sometimes gives a lower rebound ball speed. We numerically showed that the proper time-lagged racket rotation increased the speed of the rebound ball by 20%. We also showed that the elbow should move in the proper direction in order to add the angular velocity of the racket.
Model - including thermal creep effects - for the analysis of three-dimensional concrete structures
International Nuclear Information System (INIS)
Rodriguez, C.; Rebora, B.; Favrod, J.D.
1979-01-01
This article presents the most recent developments and results of research carried out by IPEN to establish a mathematical model for the non-linear rheological three-dimensional analysis of massive prestressed concrete structures. The main point of these latest developments is the simulation of the creep of concrete submitted to high temperatures over a long period of time. This research, financed by the Swiss National Science Foundation, has taken an increased importance with the advent of nuclear reactor vessels of the HHT type and new conceptions concerning the cooling of their concrete (replacement of the thermal insulation by a zone of hot concrete). (orig.)
An Infusion Model for Including Content on Elders with Chronic Illness in the Curriculum
Directory of Open Access Journals (Sweden)
Sherry M. Cummings
2000-05-01
Full Text Available Older people with chronic mental illness (CMI are experiencing longer life expectancies that parallel those of the general population. Due to their experience of having CMI, these older adults present unique issues that affect service delivery and care provision. Content on this population is often omitted in the curriculum, which leaves students unprepared to practice with these clients. This article proposes an infusion model that can be used in baccalaureate or graduate foundation courses to increase exposure to elders with CMI.
International Nuclear Information System (INIS)
Tournassat, Christophe; Gaucher, Eric C.; Leupin, Olivier X.; Wersin, Paul
2010-01-01
Document available in extended abstract form only. An in-situ test in the Opalinus Clay formation, termed pore water Chemistry (PC) experiment, was run for a period of five years. It was based on the concept of diffusive equilibration whereby traced water with a composition close to that expected in the formation was continuously circulated and monitored in a packed off borehole. The main original focus was to obtain reliable data on the pH/pCO 2 of the pore water, but because of unexpected microbially- induced redox reactions, the objective was then changed to elucidate the biogeochemical processes happening in the borehole and to understand their impact on pH/pCO 2 and pH in the low permeability clay formation. The biologically perturbed chemical evolution of the PC experiment was simulated with reactive transport models. The aim of this modelling exercise was to develop a 'minimal-' model able to reproduce the chemical evolution of the PC experiment, i.e. the chemical evolution of solute inorganic and organic compounds (organic carbon, dissolved inorganic carbon etc...) that are coupled with each other through the simultaneous occurrence of biological transformation of solute or solid compounds, in-diffusion and out-diffusion of solute species and precipitation/dissolution of minerals (in the borehole and in the formation). An accurate description of the initial chemical conditions in the surrounding formation together with simplified kinetics rule mimicking the different phases of bacterial activities allowed reproducing the evolution of all main measured parameters (e.g. pH, TOC). Analyses from the overcoring and these simulations evidence the high buffer capacity of Opalinus clay regarding chemical perturbations due to bacterial activity. This pH buffering capacity is mainly attributed to the carbonate system as well as to the clay surfaces reactivity. Glycerol leaching from the pH-electrode might be the primary organic source responsible for
Walzer, Amy S; Czopp, Alexander M
2011-01-01
The stereotype content model (SCM) posits that warmth and competence are the key components underlying judgments about social groups. Because competence can encompass different components (e.g., intelligence, talent) different group members may be perceived to be competent for different reasons. Therefore, we believe it may be important to specify the type of competence being assessed when examining perceptions of groups that are positively stereotyped (i.e., Black athletes and musical Blacks). Consistent with the SCM, these subgroups were perceived as high in competence-talent but not in competence-intelligence and low in warmth. Both the intelligence and talent frame of competence fit in the SCM's social structural hypothesis.
How Sommerfeld extended Bohr's model of the atom (1913-1916)
Eckert, Michael
2014-04-01
Sommerfeld's extension of Bohr's atomic model was motivated by the quest for a theory of the Zeeman and Stark effects. The crucial idea was that a spectral line is made up of coinciding frequencies which are decomposed in an applied field. In October 1914 Johannes Stark had published the results of his experimental investigation on the splitting of spectral lines in hydrogen (Balmer lines) in electric fields, which showed that the frequency of each Balmer line becomes decomposed into a multiplet of frequencies. The number of lines in such a decomposition grows with the index of the line in the Balmer series. Sommerfeld concluded from this observation that the quantization in Bohr's model had to be altered in order to allow for such decompositions. He outlined this idea in a lecture in winter 1914/15, but did not publish it. The First World War further delayed its elaboration. When Bohr published new results in autumn 1915, Sommerfeld finally developed his theory in a provisional form in two memoirs which he presented in December 1915 and January 1916 to the Bavarian Academy of Science. In July 1916 he published the refined version in the Annalen der Physik. The focus here is on the preliminary Academy memoirs whose rudimentary form is better suited for a historical approach to Sommerfeld's atomic theory than the finished Annalen-paper. This introductory essay reconstructs the historical context (mainly based on Sommerfeld's correspondence). It will become clear that the extension of Bohr's model did not emerge in a singular stroke of genius but resulted from an evolving process.
A model for optimal offspring size in fish, including live-bearing and parental effects.
Jørgensen, Christian; Auer, Sonya K; Reznick, David N
2011-05-01
Since Smith and Fretwell's seminal article in 1974 on the optimal offspring size, most theory has assumed a trade-off between offspring number and offspring fitness, where larger offspring have better survival or fitness, but with diminishing returns. In this article, we use two ubiquitous biological mechanisms to derive the shape of this trade-off: the offspring's growth rate combined with its size-dependent mortality (predation). For a large parameter region, we obtain the same sigmoid relationship between offspring size and offspring survival as Smith and Fretwell, but we also identify parameter regions where the optimal offspring size is as small or as large as possible. With increasing growth rate, the optimal offspring size is smaller. We then integrate our model with strategies of parental care. Egg guarding that reduces egg mortality favors smaller or larger offspring, depending on how mortality scales with size. For live-bearers, the survival of offspring to birth is a function of maternal survival; if the mother's survival increases with her size, then the model predicts that larger mothers should produce larger offspring. When using parameters for Trinidadian guppies Poecilia reticulata, differences in both growth and size-dependent predation are required to predict observed differences in offspring size between wild populations from high- and low-predation environments.
International Nuclear Information System (INIS)
Merchant, Thomas E.; Kiehna, Erin N.; Li Chenghong; Shukla, Hemant; Sengupta, Saikat; Xiong Xiaoping; Gajjar, Amar; Mulhern, Raymond K.
2006-01-01
Purpose: Model the effects of radiation dosimetry on IQ among pediatric patients with central nervous system (CNS) tumors. Methods and Materials: Pediatric patients with CNS embryonal tumors (n = 39) were prospectively evaluated with serial cognitive testing, before and after treatment with postoperative, risk-adapted craniospinal irradiation (CSI) and conformal primary-site irradiation, followed by chemotherapy. Differential dose-volume data for 5 brain volumes (total brain, supratentorial brain, infratentorial brain, and left and right temporal lobes) were correlated with IQ after surgery and at follow-up by use of linear regression. Results: When the dose distribution was partitioned into 2 levels, both had a significantly negative effect on longitudinal IQ across all 5 brain volumes. When the dose distribution was partitioned into 3 levels (low, medium, and high), exposure to the supratentorial brain appeared to have the most significant impact. For most models, each Gy of exposure had a similar effect on IQ decline, regardless of dose level. Conclusions: Our results suggest that radiation dosimetry data from 5 brain volumes can be used to predict decline in longitudinal IQ. Despite measures to reduce radiation dose and treatment volume, the volume that receives the highest dose continues to have the greatest effect, which supports current volume-reduction efforts
Modeling a space-based quantum link that includes an adaptive optics system
Duchane, Alexander W.; Hodson, Douglas D.; Mailloux, Logan O.
2017-10-01
Quantum Key Distribution uses optical pulses to generate shared random bit strings between two locations. If a high percentage of the optical pulses are comprised of single photons, then the statistical nature of light and information theory can be used to generate secure shared random bit strings which can then be converted to keys for encryption systems. When these keys are incorporated along with symmetric encryption techniques such as a one-time pad, then this method of key generation and encryption is resistant to future advances in quantum computing which will significantly degrade the effectiveness of current asymmetric key sharing techniques. This research first reviews the transition of Quantum Key Distribution free-space experiments from the laboratory environment to field experiments, and finally, ongoing space experiments. Next, a propagation model for an optical pulse from low-earth orbit to ground and the effects of turbulence on the transmitted optical pulse is described. An Adaptive Optics system is modeled to correct for the aberrations caused by the atmosphere. The long-term point spread function of the completed low-earth orbit to ground optical system is explored in the results section. Finally, the impact of this optical system and its point spread function on an overall quantum key distribution system as well as the future work necessary to show this impact is described.
On the modelling of semi-insulating GaAs including surface tension and bulk stresses
Energy Technology Data Exchange (ETDEWEB)
Dreyer, W.; Duderstadt, F.
2004-07-01
Necessary heat treatment of single crystal semi-insulating Gallium Arsenide (GaAs), which is deployed in micro- and opto- electronic devices, generate undesirable liquid precipitates in the solid phase. The appearance of precipitates is influenced by surface tension at the liquid/solid interface and deviatoric stresses in the solid. The central quantity for the description of the various aspects of phase transitions is the chemical potential, which can be additively decomposed into a chemical and a mechanical part. In particular the calculation of the mechanical part of the chemical potential is of crucial importance. We determine the chemical potential in the framework of the St. Venant-Kirchhoff law which gives an appropriate stress/strain relation for many solids in the small strain regime. We establish criteria, which allow the correct replacement of the St. Venant-Kirchhoff law by the simpler Hooke law. The main objectives of this study are: (i) We develop a thermo-mechanical model that describes diffusion and interface motion, which both are strongly influenced by surface tension effects and deviatoric stresses. (ii) We give an overview and outlook on problems that can be posed and solved within the framework of the model. (iii) We calculate non-standard phase diagrams, i.e. those that take into account surface tension and non-deviatoric stresses, for GaAs above 786 C, and we compare the results with classical phase diagrams without these phenomena. (orig.)
Model for CO2 leakage including multiple geological layers and multiple leaky wells.
Nordbotten, Jan M; Kavetski, Dmitri; Celia, Michael A; Bachu, Stefan
2009-02-01
Geological storage of carbon dioxide (CO2) is likely to be an integral component of any realistic plan to reduce anthropogenic greenhouse gas emissions. In conjunction with large-scale deployment of carbon storage as a technology, there is an urgent need for tools which provide reliable and quick assessments of aquifer storage performance. Previously, abandoned wells from over a century of oil and gas exploration and production have been identified as critical potential leakage paths. The practical importance of abandoned wells is emphasized by the correlation of heavy CO2 emitters (typically associated with industrialized areas) to oil and gas producing regions in North America. Herein, we describe a novel framework for predicting the leakage from large numbers of abandoned wells, forming leakage paths connecting multiple subsurface permeable formations. The framework is designed to exploit analytical solutions to various components of the problem and, ultimately, leads to a grid-free approximation to CO2 and brine leakage rates, as well as fluid distributions. We apply our model in a comparison to an established numerical solverforthe underlying governing equations. Thereafter, we demonstrate the capabilities of the model on typical field data taken from the vicinity of Edmonton, Alberta. This data set consists of over 500 wells and 7 permeable formations. Results show the flexibility and utility of the solution methods, and highlight the role that analytical and semianalytical solutions can play in this important problem.
The 4-parameter Compressible Packing Model (CPM) including a critical cavity size ratio
Roquier, Gerard
2017-06-01
The 4-parameter Compressible Packing Model (CPM) has been developed to predict the packing density of mixtures constituted by bidisperse spherical particles. The four parameters are: the wall effect and the loosening effect coefficients, the compaction index and a critical cavity size ratio. The two geometrical interactions have been studied theoretically on the basis of a spherical cell centered on a secondary class bead. For the loosening effect, a critical cavity size ratio, below which a fine particle can be inserted into a small cavity created by touching coarser particles, is introduced. This is the only parameter which requires adaptation to extend the model to other types of particles. The 4-parameter CPM demonstrates its efficiency on frictionless glass beads (300 values), spherical particles numerically simulated (20 values), round natural particles (125 values) and crushed particles (335 values) with correlation coefficients equal to respectively 99.0%, 98.7%, 97.8%, 96.4% and mean deviations equal to respectively 0.007, 0.006, 0.007, 0.010.
A coupling method for a cardiovascular simulation model which includes the Kalman filter.
Hasegawa, Yuki; Shimayoshi, Takao; Amano, Akira; Matsuda, Tetsuya
2012-01-01
Multi-scale models of the cardiovascular system provide new insight that was unavailable with in vivo and in vitro experiments. For the cardiovascular system, multi-scale simulations provide a valuable perspective in analyzing the interaction of three phenomenons occurring at different spatial scales: circulatory hemodynamics, ventricular structural dynamics, and myocardial excitation-contraction. In order to simulate these interactions, multiscale cardiovascular simulation systems couple models that simulate different phenomena. However, coupling methods require a significant amount of calculation, since a system of non-linear equations must be solved for each timestep. Therefore, we proposed a coupling method which decreases the amount of calculation by using the Kalman filter. In our method, the Kalman filter calculates approximations for the solution to the system of non-linear equations at each timestep. The approximations are then used as initial values for solving the system of non-linear equations. The proposed method decreases the number of iterations required by 94.0% compared to the conventional strong coupling method. When compared with a smoothing spline predictor, the proposed method required 49.4% fewer iterations.
Deformed model Sp(4) model for studying pairing correlations in atomic nuclei
Georgieva, A I; Sviratcheva, K
2002-01-01
A fermion representation of the compact symplectic sp(4) algebra introduces a theoretical framework for describing pairing correlations in atomic nuclei. The important non-deformed and deformed subalgebras of sp sub ( sub q sub ) (4) and the corresponding reduction chains are explored for the multiple orbit problem. One realization of the u sub ( sub q sub ) (2) subalgebra is associated with the valence isospin, other reductions describe coupling between identical nucleons or proton-neutron pairs. Microscopic non-deformed and deformed Hamiltonians are expressed in terms of the generators of the sp(4) and sp sub q (4) algebras. In both cases eigenvalues of the isospin breaking Hamiltonian are fit to experimental ground state energies. The theory can be used to investigate the origin of the deformation and predict binding energies of nuclei in proton-rich regions. The q-deformation parameter changes the pairing strength and in so doing introduces a non-linear coupling into the collective degree of freedom
Energy-based fatigue model for shape memory alloys including thermomechanical coupling
Zhang, Yahui; Zhu, Jihong; Moumni, Ziad; Van Herpen, Alain; Zhang, Weihong
2016-03-01
This paper is aimed at developing a low cycle fatigue criterion for pseudoelastic shape memory alloys to take into account thermomechanical coupling. To this end, fatigue tests are carried out at different loading rates under strain control at room temperature using NiTi wires. Temperature distribution on the specimen is measured using a high speed thermal camera. Specimens are tested to failure and fatigue lifetimes of specimens are measured. Test results show that the fatigue lifetime is greatly influenced by the loading rate: as the strain rate increases, the fatigue lifetime decreases. Furthermore, it is shown that the fatigue cracks initiate when the stored energy inside the material reaches a critical value. An energy-based fatigue criterion is thus proposed as a function of the irreversible hysteresis energy of the stabilized cycle and the loading rate. Fatigue life is calculated using the proposed model. The experimental and computational results compare well.
Energy-based fatigue model for shape memory alloys including thermomechanical coupling
International Nuclear Information System (INIS)
Zhang, Yahui; Zhu, Jihong; Moumni, Ziad; Zhang, Weihong; Van Herpen, Alain
2016-01-01
This paper is aimed at developing a low cycle fatigue criterion for pseudoelastic shape memory alloys to take into account thermomechanical coupling. To this end, fatigue tests are carried out at different loading rates under strain control at room temperature using NiTi wires. Temperature distribution on the specimen is measured using a high speed thermal camera. Specimens are tested to failure and fatigue lifetimes of specimens are measured. Test results show that the fatigue lifetime is greatly influenced by the loading rate: as the strain rate increases, the fatigue lifetime decreases. Furthermore, it is shown that the fatigue cracks initiate when the stored energy inside the material reaches a critical value. An energy-based fatigue criterion is thus proposed as a function of the irreversible hysteresis energy of the stabilized cycle and the loading rate. Fatigue life is calculated using the proposed model. The experimental and computational results compare well. (paper)
Directory of Open Access Journals (Sweden)
Bloch Isabelle
2007-01-01
Full Text Available This paper describes a system for optical music recognition (OMR in case of monophonic typeset scores. After clarifying the difficulties specific to this domain, we propose appropriate solutions at both image analysis level and high-level interpretation. Thus, a recognition and segmentation method is designed, that allows dealing with common printing defects and numerous symbol interconnections. Then, musical rules are modeled and integrated, in order to make a consistent decision. This high-level interpretation step relies on the fuzzy sets and possibility framework, since it allows dealing with symbol variability, flexibility, and imprecision of music rules, and merging all these heterogeneous pieces of information. Other innovative features are the indication of potential errors and the possibility of applying learning procedures, in order to gain in robustness. Experiments conducted on a large data base show that the proposed method constitutes an interesting contribution to OMR.
Including ethical considerations in models for ﬁrst-trimester screening for pre-eclampsia
DEFF Research Database (Denmark)
Jørgensen, Jennifer Maureen; Hedley, Paula L.; Gjerris, Mickey
2014-01-01
Recent efforts to develop reliable and efficient early pregnancy screening programmes for pre-eclampsia have focused on com-bining clinical, biochemical and biophysical markers. The same model has been used for first-trimester screening for fetal aneuploidies i.e. prenatal diagnosis (PD), which...... is routinely offered to all pregnant women in many developed countries. Some studies suggest combining PD and pre-eclampsia screening, so women can be offered testing for a number of conditions at the same clinical visit. A combination of these tests may be practical in terms of saving time and resources......; however, the combination raises ethical issues. First-trimester PD and pre-eclampsia screening entail qualitative differences which alter the requirements for disclosure, non-directedness and consent with regard to the informed consent process. This article explores the differences related to the ethical...
Directory of Open Access Journals (Sweden)
Korhan Ozgan
2013-01-01
Full Text Available Dynamic analysis of foundation plate-beam systems with transverse shear deformation is presented using modified Vlasov foundation model. Finite element formulation of the problem is derived by using an 8-node (PBQ8 finite element based on Mindlin plate theory for the plate and a 2-node Hughes element based on Timoshenko beam theory for the beam. Selective reduced integration technique is used to avoid shear locking problem for the evaluation of the stiffness matrices for both the elements. The effect of beam thickness, the aspect ratio of the plate and subsoil depth on the response of plate-beam-soil system is analyzed. Numerical examples show that the displacement, bending moments and shear forces are changed significantly by adding the beams.
Akaygun, Sevil
2016-01-01
Visualizing the chemical structure and dynamics of particles has been challenging for many students; therefore, various visualizations and tools have been used in chemistry education. For science educators, it has been important to understand how students visualize and represent particular phenomena--i.e., their mental models-- to design more…
International Nuclear Information System (INIS)
Braams, B.J.
2012-03-01
The Joint ICTP-IAEA Workshop on Fusion Plasma Modelling using Atomic and Molecular Data was held from 23-27 January 2012 at Abdus Salam International Centre for Theoretical Physics in Trieste, Italy. Ten lecturers presented tutorials and reviews on topics in fusion plasma modelling and atomic, molecular and plasma-material interaction processes. There were 20 participants, generally early-career researchers in the area of A+M+PMI processes and also plasma modellers. The participants presented their work in short talks and a poster session. The proceedings of the workshop are summarized here. (author)
Areal rainfall estimation using moving cars - computer experiments including hydrological modeling
Rabiei, Ehsan; Haberlandt, Uwe; Sester, Monika; Fitzner, Daniel; Wallner, Markus
2016-09-01
The need for high temporal and spatial resolution precipitation data for hydrological analyses has been discussed in several studies. Although rain gauges provide valuable information, a very dense rain gauge network is costly. As a result, several new ideas have emerged to help estimating areal rainfall with higher temporal and spatial resolution. Rabiei et al. (2013) observed that moving cars, called RainCars (RCs), can potentially be a new source of data for measuring rain rate. The optical sensors used in that study are designed for operating the windscreen wipers and showed promising results for rainfall measurement purposes. Their measurement accuracy has been quantified in laboratory experiments. Considering explicitly those errors, the main objective of this study is to investigate the benefit of using RCs for estimating areal rainfall. For that, computer experiments are carried out, where radar rainfall is considered as the reference and the other sources of data, i.e., RCs and rain gauges, are extracted from radar data. Comparing the quality of areal rainfall estimation by RCs with rain gauges and reference data helps to investigate the benefit of the RCs. The value of this additional source of data is not only assessed for areal rainfall estimation performance but also for use in hydrological modeling. Considering measurement errors derived from laboratory experiments, the result shows that the RCs provide useful additional information for areal rainfall estimation as well as for hydrological modeling. Moreover, by testing larger uncertainties for RCs, they observed to be useful up to a certain level for areal rainfall estimation and discharge simulation.
Directory of Open Access Journals (Sweden)
P. Kumar
2009-04-01
Full Text Available Dust and black carbon aerosol have long been known to exert potentially important and diverse impacts on cloud droplet formation. Most studies to date focus on the soluble fraction of these particles, and overlook interactions of the insoluble fraction with water vapor (even if known to be hydrophilic. To address this gap, we developed a new parameterization that considers cloud droplet formation within an ascending air parcel containing insoluble (but wettable particles externally mixed with aerosol containing an appreciable soluble fraction. Activation of particles with a soluble fraction is described through well-established Köhler theory, while the activation of hydrophilic insoluble particles is treated by "adsorption-activation" theory. In the latter, water vapor is adsorbed onto insoluble particles, the activity of which is described by a multilayer Frenkel-Halsey-Hill (FHH adsorption isotherm modified to account for particle curvature. We further develop FHH activation theory to i find combinations of the adsorption parameters A_{FHH}, B_{FHH} which yield atmospherically-relevant behavior, and, ii express activation properties (critical supersaturation that follow a simple power law with respect to dry particle diameter.
The new parameterization is tested by comparing the parameterized cloud droplet number concentration against predictions with a detailed numerical cloud model, considering a wide range of particle populations, cloud updraft conditions, water vapor condensation coefficient and FHH adsorption isotherm characteristics. The agreement between parameterization and parcel model is excellent, with an average error of 10% and R^{2}~0.98. A preliminary sensitivity study suggests that the sublinear response of droplet number to Köhler particle concentration is not as strong for FHH particles.
McLarty, Dustin Fogle
Distributed energy systems are a promising means by which to reduce both emissions and costs. Continuous generators must be responsive and highly efficiency to support building dynamics and intermittent on-site renewable power. Fuel cell -- gas turbine hybrids (FC/GT) are fuel-flexible generators capable of ultra-high efficiency, ultra-low emissions, and rapid power response. This work undertakes a detailed study of the electrochemistry, chemistry and mechanical dynamics governing the complex interaction between the individual systems in such a highly coupled hybrid arrangement. The mechanisms leading to the compressor stall/surge phenomena are studied for the increased risk posed to particular hybrid configurations. A novel fuel cell modeling method introduced captures various spatial resolutions, flow geometries, stack configurations and novel heat transfer pathways. Several promising hybrid configurations are analyzed throughout the work and a sensitivity analysis of seven design parameters is conducted. A simple estimating method is introduced for the combined system efficiency of a fuel cell and a turbine using component performance specifications. Existing solid oxide fuel cell technology is capable of hybrid efficiencies greater than 75% (LHV) operating on natural gas, and existing molten carbonate systems greater than 70% (LHV). A dynamic model is calibrated to accurately capture the physical coupling of a FC/GT demonstrator tested at UC Irvine. The 2900 hour experiment highlighted the sensitivity to small perturbations and a need for additional control development. Further sensitivity studies outlined the responsiveness and limits of different control approaches. The capability for substantial turn-down and load following through speed control and flow bypass with minimal impact on internal fuel cell thermal distribution is particularly promising to meet local demands or provide dispatchable support for renewable power. Advanced control and dispatch
Self-consistent finite-temperature model of atom-laser coherence properties
International Nuclear Information System (INIS)
Fergusson, J.R.; Geddes, A.J.; Hutchinson, D.A.W.
2005-01-01
We present a mean-field model of a continuous-wave atom laser with Raman output coupling. The noncondensate is pumped at a fixed input rate which, in turn, pumps the condensate through a two-body scattering process obeying the Fermi golden rule. The gas is then coupled out by a Gaussian beam from the system, and the temperature and particle number are self-consistently evaluated against equilibrium constraints. We observe the dependence of the second-order coherence of the output upon the width of the output-coupling beam, and note that even in the presence of a highly coherent trapped gas, perfect coherence of the output matter wave is not guaranteed
Dislocation-stacking fault tetrahedron interaction: what can we learn from atomic-scale modelling
International Nuclear Information System (INIS)
Osetsky, Yu.N.; Stoller, R.E.; Matsukawa, Y.
2004-01-01
The high number density of stacking fault tetrahedra (SFTs) observed in irradiated fcc metals suggests that they should contribute to radiation-induced hardening and, therefore, taken into account when estimating mechanical properties changes of irradiated materials. The central issue is describing the individual interaction between a moving dislocation and an SFT, which is characterized by a very fine size scale, ∼100 nm. This scale is amenable to both in situ TEM experiments and large-scale atomic modelling. In this paper we present results of an atomistic simulation of dislocation-SFT interactions using molecular dynamics (MD). The results are compared with observations from in situ deformation experiments. It is demonstrated that in some cases the simulations and experimental observations are quite similar, suggesting a reasonable interpretation of experimental observations
Exact ground-state correlation functions of an atomic-molecular Bose–Einstein condensate model
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.
Mahran, Yossra; Schueler, Robert; Weber, Marcel; Pizarro, Carmen; Nickenig, Georg; Skowasch, Dirk; Hammerstingl, Christoph
2016-08-26
To find parameters from transthorathic echocardiography (TTE) including speckle-tracking (ST) analysis of the right ventricle (RV) to identify precapillary pulmonary hypertension (PH). Forty-four patients with suspected PH undergoing right heart catheterization (RHC) were consecutively included (mean age 63.1 ± 14 years, 61% male gender). All patients underwent standardized TTE including ST analysis of the RV. Based on the subsequent TTE-derived measurements, the presence of PH was assessed: Left ventricular ejection fraction (LVEF) was calculated by Simpsons rule from 4Ch. Systolic pulmonary artery pressure (sPAP) was assessed with continuous wave Doppler of systolic tricuspid regurgitant velocity and regarded raised with values ≥ 30 mmHg as a surrogate parameter for RA pressure. A concomitantly elevated PCWP was considered a means to discriminate between the precapillary and postcapillary form of PH. PCWP was considered elevated when the E/e' ratio was > 12 as a surrogate for LV diastolic pressure. E/e' ratio was measured by gauging systolic and diastolic velocities of the lateral and septal mitral valve annulus using TDI mode. The results were then averaged with conventional measurement of mitral valve inflow. Furthermore, functional testing with six minutes walking distance (6MWD), ECG-RV stress signs, NT pro-BNP and other laboratory values were assessed. PH was confirmed in 34 patients (precapillary PH, n = 15, postcapillary PH, n = 19). TTE showed significant differences in E/e' ratio (precapillary PH: 12.3 ± 4.4, postcapillary PH: 17.3 ± 10.3, no PH: 12.1 ± 4.5, P = 0.02), LV volumes (ESV: 25.0 ± 15.0 mL, 49.9 ± 29.5 mL, 32.2 ± 13.6 mL, P = 0.027; EDV: 73.6 ± 24.0 mL, 110.6 ± 31.8 mL, 87.8 ± 33.0 mL, P = 0.021) and systolic pulmonary arterial pressure (sPAP: 61.2 ± 22.3 mmHg, 53.6 ± 20.1 mmHg, 31.2 ± 24.6 mmHg, P = 0.001). STRV analysis showed significant differences for apical RV longitudinal strain (RVAS: -7.5% ± 5.6%, -13.3% ± 4.3%, -14
Pilgrim, Matthew G; Lengyel, Imre; Lanzirotti, Antonio; Newville, Matt; Fearn, Sarah; Emri, Eszter; Knowles, Jonathan C; Messinger, Jeffrey D; Read, Russell W; Guidry, Clyde; Curcio, Christine A
2017-02-01
Extracellular deposits containing hydroxyapatite, lipids, proteins, and trace metals that form between the basal lamina of the RPE and the inner collagenous layer of Bruch's membrane are hallmarks of early AMD. We examined whether cultured RPE cells could produce extracellular deposits containing all of these molecular components. Retinal pigment epithelium cells isolated from freshly enucleated porcine eyes were cultured on Transwell membranes for up to 6 months. Deposit composition and structure were characterized using light, fluorescence, and electron microscopy; synchrotron x-ray diffraction and x-ray fluorescence; secondary ion mass spectroscopy; and immunohistochemistry. Apparently functional primary RPE cells, when cultured on 10-μm-thick inserts with 0.4-μm-diameter pores, can produce sub-RPE deposits that contain hydroxyapatite, lipids, proteins, and trace elements, without outer segment supplementation, by 12 weeks. The data suggest that sub-RPE deposit formation is initiated, and probably regulated, by the RPE, as well as the loss of permeability of the Bruch's membrane and choriocapillaris complex associated with age and early AMD. This cell culture model of early AMD lesions provides a novel system for testing new therapeutic interventions against sub-RPE deposit formation, an event occurring well in advance of the onset of vision loss.
Landau quantized dynamics and spectra for group-VI dichalcogenides, including a model quantum wire
Horing, Norman J. M.
2017-06-01
This work is concerned with the derivation of the Green's function for Landau-quantized carriers in the Group-VI dichalcogenides. In the spatially homogeneous case, the Green's function is separated into a Peierls phase factor and a translationally invariant part which is determined in a closed form integral representation involving only elementary functions. The latter is expanded in an eigenfunction series of Laguerre polynomials. These results for the retarded Green's function are presented in both position and momentum representations, and yet another closed form representation is derived in circular coordinates in terms of the Bessel wave function of the second kind (not to be confused with the Bessel function). The case of a quantum wire is also addressed, representing the quantum wire in terms of a model one-dimensional δ (x ) -potential profile. This retarded Green's function for propagation directly along the wire is determined exactly in terms of the corresponding Green's function for the system without the δ (x ) -potential, and the Landau quantized eigenenergy dispersion relation is examined. The thermodynamic Green's function for the dichalcogenide carriers in a normal magnetic field is formulated here in terms of its spectral weight, and its solution is presented in a momentum/integral representation involving only elementary functions, which is subsequently expanded in Laguerre eigenfunctions and presented in both momentum and position representations.
Landau quantized dynamics and spectra for group-VI dichalcogenides, including a model quantum wire
Directory of Open Access Journals (Sweden)
Norman J. M. Horing
2017-06-01
Full Text Available This work is concerned with the derivation of the Green’s function for Landau-quantized carriers in the Group-VI dichalcogenides. In the spatially homogeneous case, the Green’s function is separated into a Peierls phase factor and a translationally invariant part which is determined in a closed form integral representation involving only elementary functions. The latter is expanded in an eigenfunction series of Laguerre polynomials. These results for the retarded Green’s function are presented in both position and momentum representations, and yet another closed form representation is derived in circular coordinates in terms of the Bessel wave function of the second kind (not to be confused with the Bessel function. The case of a quantum wire is also addressed, representing the quantum wire in terms of a model one-dimensional δ(x-potential profile. This retarded Green’s function for propagation directly along the wire is determined exactly in terms of the corresponding Green’s function for the system without the δ(x-potential, and the Landau quantized eigenenergy dispersion relation is examined. The thermodynamic Green’s function for the dichalcogenide carriers in a normal magnetic field is formulated here in terms of its spectral weight, and its solution is presented in a momentum/integral representation involving only elementary functions, which is subsequently expanded in Laguerre eigenfunctions and presented in both momentum and position representations.
Nuclear Reactor/Hydrogen Process Interface Including the HyPEP Model
International Nuclear Information System (INIS)
Steven R. Sherman
2007-01-01
The Nuclear Reactor/Hydrogen Plant interface is the intermediate heat transport loop that will connect a very high temperature gas-cooled nuclear reactor (VHTR) to a thermochemical, high-temperature electrolysis, or hybrid hydrogen production plant. A prototype plant called the Next Generation Nuclear Plant (NGNP) is planned for construction and operation at the Idaho National Laboratory in the 2018-2021 timeframe, and will involve a VHTR, a high-temperature interface, and a hydrogen production plant. The interface is responsible for transporting high-temperature thermal energy from the nuclear reactor to the hydrogen production plant while protecting the nuclear plant from operational disturbances at the hydrogen plant. Development of the interface is occurring under the DOE Nuclear Hydrogen Initiative (NHI) and involves the study, design, and development of high-temperature heat exchangers, heat transport systems, materials, safety, and integrated system models. Research and development work on the system interface began in 2004 and is expected to continue at least until the start of construction of an engineering-scale demonstration plant
Geostatistical simulations for radon indoor with a nested model including the housing factor
International Nuclear Information System (INIS)
Cafaro, C.; Giovani, C.; Garavaglia, M.
2016-01-01
The radon prone areas definition is matter of many researches in radioecology, since radon is considered a leading cause of lung tumours, therefore the authorities ask for support to develop an appropriate sanitary prevention strategy. In this paper, we use geostatistical tools to elaborate a definition accounting for some of the available information about the dwellings. Co-kriging is the proper interpolator used in geostatistics to refine the predictions by using external covariates. In advance, co-kriging is not guaranteed to improve significantly the results obtained by applying the common lognormal kriging. Here, instead, such multivariate approach leads to reduce the cross-validation residual variance to an extent which is deemed as satisfying. Furthermore, with the application of Monte Carlo simulations, the paradigm provides a more conservative radon prone areas definition than the one previously made by lognormal kriging. - Highlights: • The housing class is inserted into co-kriging via an indicator function. • Inserting the housing classes in a co-kriging improves predictions. • The housing class has a structured component in space. • A nested model is implemented into the multigaussian algorithm. • A collection of risk maps is merged into one to create RPA.
Bell-Nonlocality Dynamics of Three Remote Atoms in Tavis—Cummings and Jaynes—Cummings Models
International Nuclear Information System (INIS)
Zhen Xiu-Lan; Yang Qing; Yang Ming; Cao Zhuo-Liang
2014-01-01
We study the Bell-nonlocality dynamics of three remote atoms, two of which are trapped in one single-mode cavity and the third atom is trapped in another remote single-mode cavity. The interactions between the atoms and the cavity modes are studied via Tavis Cummings and Jaynes Cummings models. Here, the two single-mode cavities are introduced to simulate two different enviroments of the three atoms. The tripartite nonlocal correlations are studied in terms of the Svetlichny inequality and the WWZB inequality, respectively. The results show that the tripartite Bell-nonlocality sudden death will occur for the W state and GHZ state initial conditions. The detailed results demonstrate that the tripartite nonlocality of GHZ state is more robust than that of W state when suffering from the effect of environments. (general)
Approximate symmetries in atomic nuclei from a large-scale shell-model perspective
Launey, K. D.; Draayer, J. P.; Dytrych, T.; Sun, G.-H.; Dong, S.-H.
2015-05-01
In this paper, we review recent developments that aim to achieve further understanding of the structure of atomic nuclei, by capitalizing on exact symmetries as well as approximate symmetries found to dominate low-lying nuclear states. The findings confirm the essential role played by the Sp(3, ℝ) symplectic symmetry to inform the interaction and the relevant model spaces in nuclear modeling. The significance of the Sp(3, ℝ) symmetry for a description of a quantum system of strongly interacting particles naturally emerges from the physical relevance of its generators, which directly relate to particle momentum and position coordinates, and represent important observables, such as, the many-particle kinetic energy, the monopole operator, the quadrupole moment and the angular momentum. We show that it is imperative that shell-model spaces be expanded well beyond the current limits to accommodate particle excitations that appear critical to enhanced collectivity in heavier systems and to highly-deformed spatial structures, exemplified by the second 0+ state in 12C (the challenging Hoyle state) and 8Be. While such states are presently inaccessible by large-scale no-core shell models, symmetry-based considerations are found to be essential.
Grotti, Marco; Abelmoschi, Maria Luisa; Soggia, Francesco; Tiberiade, Christian; Frache, Roberto
2000-12-01
The multivariate effects of Na, K, Mg and Ca as nitrates on the electrothermal atomisation of manganese, cadmium and iron were studied by multiple linear regression modelling. Since the models proved to efficiently predict the effects of the considered matrix elements in a wide range of concentrations, they were applied to correct the interferences occurring in the determination of trace elements in seawater after pre-concentration of the analytes. In order to obtain a statistically significant number of samples, a large volume of the certified seawater reference materials CASS-3 and NASS-3 was treated with Chelex-100 resin; then, the chelating resin was separated from the solution, divided into several sub-samples, each of them was eluted with nitric acid and analysed by electrothermal atomic absorption spectrometry (for trace element determinations) and inductively coupled plasma optical emission spectrometry (for matrix element determinations). To minimise any other systematic error besides that due to matrix effects, accuracy of the pre-concentration step and contamination levels of the procedure were checked by inductively coupled plasma mass spectrometric measurements. Analytical results obtained by applying the multiple linear regression models were compared with those obtained with other calibration methods, such as external calibration using acid-based standards, external calibration using matrix-matched standards and the analyte addition technique. Empirical models proved to efficiently reduce interferences occurring in the analysis of real samples, allowing an improvement of accuracy better than for other calibration methods.
International Nuclear Information System (INIS)
Henderson, M.G.; Reeves, G.D.; Moore, K.R.; Spence, H.E.; Jorgensen, A.M.; Roelof, E.C.
1997-01-01
Although the primary function of the CEP-PAD/IPS instrument on Polar is the measurement of energetic ions in-situ, it has also proven to be a very capable Energetic neutral Atom (ENA) imager. Raw ENA images are currently being constructed on a routine basis with a temporal resolution of minutes during both active and quiet times. However, while analyses of these images by themselves provide much information on the spatial distribution and dynamics of the energetic ion population in the ring current, detailed modeling is required to extract the actual ion distributions. In this paper, the authors present the initial results of forward modeling an IPS ENA image obtained during a small geo-magnetic storm on June 9, 1997. The equatorial ion distribution inferred with this technique reproduces the expected large noon/midnight and dawn/dusk asymmetries. The limitations of the model are discussed and a number of modifications to the basic forward modeling technique are proposed which should significantly improve its performance in future studies
A quasi-stationary numerical model of atomized metal droplets, I: Model formulation
DEFF Research Database (Denmark)
Hattel, Jesper Henri; Pryds, Nini H; Thorborg, Jesper
1999-01-01
A mathematical model for accelerating powder particles by a gas and for their thermal behavior during flight has been developed. Usually, dealing with the solidification of metal droplets, the interaction between an array of droplets and the surrounding gas is not integrated into the modeling...
Angular momentum branching ratios for electron-induced ionization: Atomic and model calculations
International Nuclear Information System (INIS)
Mehl, M.J.; Einstein, T.L.
1987-01-01
We present calculations of the matrix elements for electron-induced ionization of core electrons of atoms. We use both self-consistent atomic potentials for accuracy and model potentials to gain physical insight. We pay particular attention to the angular momentum distribution of the two final-state electrons, especially when one of them lies near what would be the Fermi energy in a solid (i.e., as in an absorption fine-structure experiment). For nodeless core wave functions, in the dominant channel both final-state electrons have angular momentum one greater than that of the initial core state. For sufficiently deeply bound states, this first approximate selection rule holds until the incident electron energy exceeds the ionization threshold by at least 500 eV, i.e., over the experimentally relevant range. It is also possible to determine the angular momentum distribution of the final-state electron. The EXAFS-like electron tends to have angular momentum one greater than that of the initial core state, even in some cases where the first approximate selection rule does not hold. (EXAFS is extended x-ray-absorption fine structure.) The strongest trend is that the dipole component in a partial-wave expansion of the Coulomb interaction dominates the matrix element. In these studies, careful treatment of not just the core state but also the unbound states is crucial; we show that the conventional orthogonalized plane-wave approximation is inadequate, giving incorrect ordering of the channels. For model potentials with an adjustable screening length, low-lying bound resonances are found to play an important role
Scientific models red atoms, white lies and black boxes in a yellow book
Gerlee, Philip
2016-01-01
A zebrafish, the hull of a miniature ship, a mathematical equation and a food chain - what do these things have in common? They are examples of models used by scientists to isolate and study particular aspects of the world around us. This book begins by introducing the concept of a scientific model from an intuitive perspective, drawing parallels to mental models and artistic representations. It then recounts the history of modelling from the 16th century up until the present day. The iterative process of model building is described and discussed in the context of complex models with high predictive accuracy versus simpler models that provide more of a conceptual understanding. To illustrate the diversity of opinions within the scientific community, we also present the results of an interview study, in which ten scientists from different disciplines describe their views on modelling and how models feature in their work. Lastly, it includes a number of worked examples that span different modelling approaches a...
DEFF Research Database (Denmark)
Flores Alsina, Xavier; Comas, J.; Rodriquez-Roda, I.
2009-01-01
The main objective of this paper is to demonstrate how including the occurrence of filamentous bulking sludge in a secondary clarifier model will affect the predicted process performance during the simulation of WWTPs. The IWA Benchmark Simulation Model No. 2 (BSM2) is hereby used as a simulation...... are automatically changed during the simulation by modifying the settling model parameters to mimic the effect of growth of filamentous bacteria. The simulation results demonstrate that including effects of filamentous bulking in the secondary clarifier model results in a more realistic plant performance...
Filinov, A.; Bonitz, M.; Loffhagen, D.
2018-06-01
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The combined model is based on a classification of all atom trajectories according to their energies into trapped, quasi-trapped and scattering states. The number of particles in each of the three classes obeys coupled rate equations. The coefficients in the rate equations are the transition probabilities between these states which are obtained from MD simulations. While these rates are generally time-dependent, after a characteristic time scale t E of several tens of picoseconds they become stationary allowing for a rather simple analysis. Here, we investigate this time scale by analyzing in detail the temporal evolution of the energy distribution functions of the adsorbate atoms. We separately study the energy loss distribution function of the atoms and the distribution function of in-plane and perpendicular energy components. Further, we compute the sticking probability of argon atoms as a function of incident energy, angle and lattice temperature. Our model is important for plasma-surface modeling as it allows to extend accurate simulations to longer time scales.
Semenov, A.; Shefov, N.; Fadel, Kh.
The model of altitude distributions of atomic oxygen in the region of the mesopause and lower thermosphere (MLT) is constructed on the basis of empirical models of variations of the intensities, temperatures and altitudes of maximum of the layers of the emissions of atomic oxygen at 557.7 nm, hydroxyl and Atmospheric system of molecular oxygen. An altitude concentration distribution of neutral components is determined on the basis of systematization of the long-term data of temperature of the middle atmosphere from rocket, nightglow and ionospheric measurements at heights of 30-110 km in middle latitudes. They include dependence on a season, solar activity and a long-term trend. Examples of results of calculation for different months of year for conditions of the lower and higher solar activity are presented. With increasing of solar activity, the height of a layer of a maximum of atomic oxygen becomes lower, and the thickness of the layer increases. There is a high correlation between characteristics of a layer of atomic oxygen and a maximum of temperature at heights of the mesopause and lower thermosphere. This work is supported by grant of ISTC No. 2274.
International Nuclear Information System (INIS)
Bogaerts, Annemie; Okhrimovskyy, Andriy; Baguer, Neyda; Gijbels, Renaat
2005-01-01
A model is developed for a cylindrical hollow cathode discharge (HCD), with an axial gas flow (entering through a hole in the cathode bottom). The model combines a commercial computational fluid dynamics program 'FLUENT' to compute the gas flow, with home-developed Monte Carlo and fluid models for the plasma behaviour. In this paper, we focus on the behaviour of the sputtered atoms, and we investigate how the gas flow affects the sputtered atom density profiles and the fluxes, which is important for sputter deposition. The sputtered atom density profiles are not much affected by the gas flow. The flux, on the other hand, is found to be significantly enhanced by the gas flow, but in the present set-up it is far from uniform in the radial direction at the open end of the HCD, where a substrate for deposition could be located
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
Directory of Open Access Journals (Sweden)
Etsuji Suzuki
Full Text Available Multilevel analyses are ideally suited to assess the effects of ecological (higher level and individual (lower level exposure variables simultaneously. In applying such analyses to measures of ecologies in epidemiological studies, individual variables are usually aggregated into the higher level unit. Typically, the aggregated measure includes responses of every individual belonging to that group (i.e. it constitutes a self-included measure. More recently, researchers have developed an aggregate measure which excludes the response of the individual to whom the aggregate measure is linked (i.e. a self-excluded measure. In this study, we clarify the substantive and technical properties of these two measures when they are used as exposures in multilevel models.Although the differences between the two aggregated measures are mathematically subtle, distinguishing between them is important in terms of the specific scientific questions to be addressed. We then show how these measures can be used in two distinct types of multilevel models-self-included model and self-excluded model-and interpret the parameters in each model by imposing hypothetical interventions. The concept is tested on empirical data of workplace social capital and employees' systolic blood pressure.Researchers assume group-level interventions when using a self-included model, and individual-level interventions when using a self-excluded model. Analytical re-parameterizations of these two models highlight their differences in parameter interpretation. Cluster-mean centered self-included models enable researchers to decompose the collective effect into its within- and between-group components. The benefit of cluster-mean centering procedure is further discussed in terms of hypothetical interventions.When investigating the potential roles of aggregated variables, researchers should carefully explore which type of model-self-included or self-excluded-is suitable for a given situation
Immobilization of single argon atoms in nano-cages of two-dimensional zeolite model systems.
Zhong, Jian-Qiang; Wang, Mengen; Akter, Nusnin; Kestell, John D; Boscoboinik, Alejandro M; Kim, Taejin; Stacchiola, Dario J; Lu, Deyu; Boscoboinik, J Anibal
2017-07-17
The confinement of noble gases on nanostructured surfaces, in contrast to bulk materials, at non-cryogenic temperatures represents a formidable challenge. In this work, individual Ar atoms are trapped at 300 K in nano-cages consisting of (alumino)silicate hexagonal prisms forming a two-dimensional array on a planar surface. The trapping of Ar atoms is detected in situ using synchrotron-based ambient pressure X-ray photoelectron spectroscopy. The atoms remain in the cages upon heating to 400 K. The trapping and release of Ar is studied combining surface science methods and density functional theory calculations. While the frameworks stay intact with the inclusion of Ar atoms, the permeability of gasses (for example, CO) through them is significantly affected, making these structures also interesting candidates for tunable atomic and molecular sieves. These findings enable the study of individually confined noble gas atoms using surface science methods, opening up new opportunities for fundamental research.
International Nuclear Information System (INIS)
Skogmar, G.
1979-01-01
The authors basic point is that the military and civil sides of atomic energy cannot be separated. The general aim of the book is to analyze both the military and civil branches, and the interdependence between them, of American foreign policy in the atomic field. Atomic policy is seen as one of the most important imstruments of foreign policy which, in turn, is seen against the background of American imperialism in general. Firstly, the book investigates the most important means by which the United States has controlled the development in the nuclear field in other countries. These means include influencing the conditions of access to nuclear resources of various kinds, influencing the flow of technical-economic information and influencing international organizations and treaties bearing on atomic energy. The time period treated is 1945-1973. 1973 is chosen as the end-year of the study mainly because of the new conditions in the whole energy field initiated by the oil crisis in that year. The sources of the empirical work are mainly hearings before the Joint Committee on Atomic Energy of the U.S. Congress and legal material of various kinds. Secondly, the goals of the American policy are analyzed. The goals identified are armament effect, non-proliferation (horizontal), sales, and energy dependence. The relation between the main goals is discussed.The discussion is centered on the interdependence between the military and the civil aspects, conflict and coincidence of various goals, the relation between short-term and long-term goals, and the possibilities of using one goal as pretext for another. Thirdly, some causes of the changes in the atomic policy around 1953 and 1963 are identified. These are the strategic balance, the competitive situation, the capacity (of the American atomic productive apparatus), and the nuclear technological stage. The specific composition of these four factors at the two time-points can explain the changes of policy. (author)
International Nuclear Information System (INIS)
Collins, R.; Perez-Martin, A.M.C.; Dominguez-Vazquez, J.; Jimenez-Rodriguez, J.J.
1994-01-01
A simple model for three-dimensional material relaxation associated with atomic mixing is presented. The relaxation of the solid to accommodate the extra effective displacement volume Ω of an implanted or relocated atom is modelled by treating the surrounding solid as an incompressible medium. This leads to a tractable general formalism which can be used to predict implant distribution and changes in surface topography induced by ion beams, both in monatomic and multicomponent targets. The two-component case is discussed in detail. (orig.)
Loring, FH
2014-01-01
Summarising the most novel facts and theories which were coming into prominence at the time, particularly those which had not yet been incorporated into standard textbooks, this important work was first published in 1921. The subjects treated cover a wide range of research that was being conducted into the atom, and include Quantum Theory, the Bohr Theory, the Sommerfield extension of Bohr's work, the Octet Theory and Isotopes, as well as Ionisation Potentials and Solar Phenomena. Because much of the material of Atomic Theories lies on the boundary between experimentally verified fact and spec
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Dreyer, Wolfgang [Weierstrass-Institut fuer Angewandte Analysis und Stochastik (WIAS) im Forschungsverbund Berlin e.V. (Germany); Kimmerle, Sven-Joachim [Humboldt-Univ. Berlin (Germany). Dept. of Mathematics
2009-07-01
Based on a thermodynamically consistent model for precipitation in gallium arsenide crystals including surface tension and bulk stresses by Dreyer and Duderstadt, we propose different mathematical models to describe the size evolution of liquid droplets in a crystalline solid. The first class of models treats the diffusion-controlled regime of interface motion, while the second class is concerned with the interface-controlled regime of interface motion. Our models take care of conservation of mass and substance. We consider homogenised models, where different length scales of the experimental situation have been exploited in order to simplify the equations. These homogenised models generalise the well-known Lifshitz-Slyozov-Wagner model for Ostwald ripening. Mean field models capture the main properties of our system and are well adapted for numerics and further analysis. Numerical evidence suggests in which case which one of the two regimes might be appropriate to the experimental situation. (orig.)