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We present results of multiple-time-scale simulations of 5, 10 and 15 keV low temperature ion implantation of arsenic on silicon (100), followed by high temperature anneals. The simulations start with a molecular dynamics (MD) calculation of the primary state of damage after 10ps. The results are then coupled to a kinetic Monte Carlo (MC) simulation of bulk defect diffusion and clustering. Dose accumulation is achieved considering that at low temperatures the damage produced in the lattice is stable. After the desired dose is accumulated, the system is annealed at 800 degrees C for several seconds. The results provide information on the evolution for the damage microstructure over macroscopic length and time scales and affords direct comparison to experimental results. We discuss the database of inputs to the MC model and how it affects the diffusion process.

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Modern high-resolution electron microscopy (HREM) instruments, which are capable of a point-to-point resolution of better than 0.2 nm, have allowed atomic-scale observations of a variety of internal interfaces. The application of the HREM technique to fcc model systems for the purpose of addressing a number of interface issues will be examined in this paper. Atomic structure observations for heterophase interfaces of metal/metal and metal/metal-oxide systems as well as HREM studies of grain boundaries in NiO and Au will be discussed with emphasis on generic structural features and the role of the interface plane. Comparisons between observed interface structures and atomistic computer modeling results have shown agreements for some interfaces, as well as certain differences in others. A number of structural features are common to both metal and oxide grain boundaries, as well as certain heterophase ...

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In general, macroscopic material failure is a manifestation of irreversible changes at the microscopic level. Many tissues, which may appear to be macroscopically homogeneous, are, at a fundamental microscopic level, a composite material. For example, cornea is composed of a hyaluronic acid matrix in which layers of collagen fibers are overlaid in a crossing pattern. The points where the collagen fibers intersect are potential nucleation sites for microscopic defects, which under the action of tensile stress, nucleate, grow and coalesce to form macroscopic failure planes, or spall planes. Using a model based on microstructural evolution, this paper examines the failure process during photoablation. Specifically, the paper describes a physically motivated, micromechanical model based on the nucleation and growth of spherical voids. This model is then used to ...

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This paper presents fundamental researches based on the electronic structure calculations and X absorption spectroscopy, allowing the knowledge on nuclear fuels at an atomic scale. They bring a better understanding of these material behavior to accurate the macroscopic simulation. The calculation methods, the experimental techniques of validation and the ab initio calculations results are detailed. (A.L.B.)

International Nuclear Information System (INIS)

Favorable reaction channels are searched for in order to obtain the superheavy element "2"9"8114. The interaction energy is supposed to comply with the adiabatic hypothesis. Concerning the deformation energy, a very complete binary macroscopic-microscopic energy method is used to perform calculations. Deformed two-center shell model provides the energy level schemes for shell effects. Yukawa-plus-exponential model gives the macroscopic (liquid drop) part of the total energy. The mass tensor is obtained by the Werner-Wheeler irrotational flow hypothesis. Finally the minimization of the multidimensional action integral produces the highest penetrability values. Kr-projectile reactions provide the best pairs, although generally the presentabilities are very low. (author)

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Properties of the multi-species electromagnetic Weibel and electrostatic two-stream instabilities are investigated for an intense ion beam propagating through background plasma. Assuming that the background plasma electrons provide complete charge and current neutralization, detailed linear stability properties are calculated within the framework of a macroscopic cold-fluid model for a wide range of system parameters.

CERN Document Server

Atomic pioneers

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The production of many important commercial materials involves the evolution of a complex fluid through a cooling phase into a hardened product. Textile fibers, high-strength fibers(KEVLAR, VECTRAN), plastics, chopped-fiber compounds, and fiber optical cable are such materials. Industry desires to replace experiments with on-line, real time models of these processes. Solutions to the problems are not just a matter of technology transfer, but require a fundamental description and simulation of the processes. Goals of the project are to develop models that can be used to optimize macroscopic properties of the solid product, to identify sources of undesirable defects, and to seek boundary-temperature and flow-and-material controls to optimize desired properties.

CERN Document Server

Searches for permanent electric-dipole moments (EDM) of atoms provide important constraints on competing extensions to the standard model of elementary particles. Recently proposed experiment with liquid $^{129}$Xe [M.V. Romalis and M.P. Ledbetter, Phys. Rev. Lett. \\textbf{87}, 067601 (2001)] may significantly improve present limits on the EDMs. To interpret experimental data in terms of CP-violating sources, one must relate measured atomic EDM to various model interactions via electronic-structure calculations. Here we study density dependence of atomic EDMs. The analysis is carried out in the framework of the cell model of the liquid coupled with relativistic atomic-structure calculations. We find that compared to an isolated atom, the EDM of an atom of liquid Xe is suppressed by about 40%.

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Kerf geometry, kerf wall features, and cutting front characteristics of an Abrasive Waterjet (AWJ) machined Graphite/Epoxy (Gr/Ep) laminate were studied. A macroscopic analyses suggests that geometrical features associated with AWJ machining of Gr/Ep laminates are influenced by three macro regions along the cutting depth. The presence of these regions, including initial damage at jet entry, smooth cutting, and rough cutting near the jet exit, depends on the operating conditions. Design of experiments and analysis of variance were used to determine the effect of cutting parameters on kerf characteristics and to develop empirical models for kerf profile and features of the three distinct macroscopic regions. Cutting front analysis revealed that the mechanisms of material removal in AWJ machining of Gr/Ep do not change over the jet penetration depth. In general, high quality uniform cuts may be obtained by minimizing initial ...

CERN Document Server

Liquid-liquid wetting failure is investigated in a two-dimensional Couette system with two immiscible fluids of arbitrary viscosity. The problem is solved exactly using a sharp interface treatment of hydrodynamics (lubrication theory) as a function of the capillary number, viscous ratio and separation of scale, i.e. slip length versus macroscopic scale of the system. The existence of critical velocities, above which no stationary solutions are found, is analyzed in detail in terms of the relevant parameters of the system. Comparisons with existing analysis for other geometries are also carried out. A numerical method of analysis is also presented, based on diffuse interface models obtained from multiphase extensions of the lattice Boltzmann equation (LBE). Sharp interface and diffuse interface models are quantitatively compared face to face indicating the correct limit of applicability of the diffuse interface ...

International Nuclear Information System (INIS)

The determination of ratio of neutron over proton matrix elements by inelastic proton scattering, for 0"+#->#2"+ transitions, is investigated via the comparison between experimental data and theoretical calculations. Calculations into the context of a macroscopic and a microscopic description are performed for a wide mass range nuclei: "1"8O, "3"0Si, "3"2","3"4S, "4"8Ca, "8"8Sr, for which these ratios were determined previously with an independent technique. At that point the choice of the theoretical model may be very critical. It is thus the purpose of this investigation to point out the most suitable model. It is found that in general both theoretical models can be employed for the reliable determination of neutron over proton matrix element ratios.

British Library Electronic Table of Contents (United Kingdom)

The atomic mechanism of a glass-to-liquid transition in a monatomic Lennard-Jones (LJ) glass was studied using the molecular dynamics (MD) method. Glassy models were heated up from low temperature at two different heating rates and a glass-to-liquid transition found to occur at the higher heating rate. The temperature dependence of the potential energy, mean-squared-displacements (MSD) of the atoms and the self-intermediate scattering function indicate clearly that a glass transition occurs in the system. The atomic mechanism of the glass-to-liquid transition was investigated by analyzing the spatio-temporal arrangement of liquid-like atoms in the system upon heating. Liquid-like atoms were detected using the Lindemann-melting-like criterion. Upon heating, liquid-like atoms occur at temper...

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Data and functions of the cell burnup calculation of the SRAC system were revised to improve mainly the accuracy of the burnup calculation of high conversion light water reactors (HCLWRs). New burnup chain models were developed in order to treat fission products (FPs) and actinide nuclides in detail. Group cross section library, SRACLIB-JENDL2, was generated based on JENDL-2 nuclear data file. In generating this library, emphasis was placed on FPs and actinides. Also revised were the data such as the average energy release per fission for various actinides. These improved data were verified by performing the burnup analysis of PWR spent fuels. Some new functions were added to the SRAC system for the convenience to yield macroscopic cross sections used in the core burnup process. (author).

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In this work, a comprehensive model including heat transfer, fluid flow and solidification was used to evaluate the performance of a novel delivery system for a single-belt steel casting process. This near-net-shape casting, although still in development, is one of the most promising routes for casting of low-carbon steel in large scale. This paper focuses on the performance of a low-Re {kappa}-{epsilon} model that was employed to simulate the three-dimensional turbulent flows fully-coupled with heat transfer and macroscopic solidification. Simulations were run for the intended conditions of caster operation, and the results obtained with the {kappa}-{epsilon} were compared with the results obtained with an ad hoc viscosity model, where the molecular viscosity was boosted 100 times, uniformly throughout the computational domain. A semi-analytical solution was employed for validating the ...

Science.gov (United States)

This study addresses the modeling of transdermal diffusion of drugs, to better understand the permeation of molecules through the skin, and especially the stratum corneum, which forms the main permeation barrier of the skin. In transdermal delivery of systemic drugs, the drugs diffuse from a patch placed on the skin through the epidermis to the underlying blood vessels. The epidermis is the outermost layer of the skin and can be further divided into the stratum corneum (SC) and the viable epidermis layers. The SC consists of keratinous cells (corneocytes) embedded in the lipid multi-bilayers of the intercellular space. It is widely accepted that the barrier properties of the skin mostly arises from the ordered structure of the lipid bilayers. The diffusion path, at least for lipophilic molecules, seems to be mainly through the lipid bilayers. Despite the advantages of transdermal drug delivery compared to other drug delivery routes such as oral dosing and ...

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Collisional-Radiative numerical models are commonly used to design or interpret experiments in atomic physics of laser-created plasmas, including X-ray laser studies. We describe our new code containing several options: average ion, more or less detailed configurations. It consists of an atomic data base coupled to subroutines evaluating ionic populations and emission and absorption coefficients. Numerical results are given to illustrate the capabilities of the code and to compare different models and types of approximation.

International Nuclear Information System (INIS)

Reduction of the metallic impurity concentration in the TCA plasma has enabled us to correlate the observed heating with the calculated position where the rf energy is deposited. In modelling the measured antenna loading due to the presence of Alfven resonance surfaces, and hence inferring the energy deposition profile, both ion cyclotron effects and the toroidal geometry must be considered. In particular, toroidicity couples energy to resonance surfaces that would not be excited in cylindrical geometry. The increase in electron density during a rf pulse changes the positions of these surfaces so that spectrum-related effects may be observed. The appearance of a new surface at the centre of the plasma is seen as a sharp discontinuity on many of the macroscopic parameters, accompanied by evidence of changes in the current density profile. These results, and the predictions of numerical codes, have imposed new constraints on the optimisation of ...

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A numerical study has been performed to investigate the hydrodynamic aspects of the pool boiling on horizontal-, vertical- and downward-facing surfaces. The FlowLab code, which is based on a Lattice-Boltzmann (LB) model of two-phase flows, is employed. Macroscopic properties, such as surface tension ({sigma}) and contact angle ({beta}), are implemented through the fluid-fluid (G{sub {sigma}}) and fluid-solid (G{sub t}) interaction potentials. The model is found to express a linear relation between the macroscopic properties ({sigma}, {beta}) and microscopic parameters (G{sub {sigma}}, G{sub t}). The simulation results on bubble departure diameter appear to have the same parametric dependence as the empirical correlation. Hydrodynamic aspects of two-phase flow regime transition mechanism are investigated for different surface-coolant configurations. Results of the LB simulation clearly demonstrate that ...

Energy Technology Data Exchange (ETDEWEB)

The possibility of improving the cold formability of wrought magnesium alloys is considered in light of their good hot forming characteristics. Magnesium alloy AZ31B sheet is selected as a model system. Parameters affecting formability, such as strain hardening rate, strain rate sensitivity, and the degree of anisotropy are examined systematically by conducting tensile tests over a range of temperatures (room temperature to 250 C) and strain rates (1 x 10{sup -5} to 0.1 s{sup -1}). The plastic anisotropy and deformation texture evolution are examined in samples aligned with the sheet rolling and transverse directions. Polycrystal plasticity simulations using a viscoplastic self-consistent (VPSC) formulation are used to model the observed anisotropy and texture evolution. The adjustable parameters in the model are the relative critical resolved shear stresses of the dislocation mechanisms known to operate within magnesium. ...

International Nuclear Information System (INIS)

In June 2010, Basic Energy Plan was approved in a Cabinet meeting. It says that Japan aims to construct more than 14 atomic power plants by 2030. Today, there are 12 plans of construction of atomic power plant, but it is hard to say that their plans easily come off. That's because public acceptance of atomic power plant is low in Japan, for example local residents wage opposition campaigns. This study conducts a survey in the form of a questionnaire and analyzes it by Analytical Hierarchical Process (AHP). Analytic Hierarchy Process is a structured technique for dealing with complex decisions. A questionnaire using AHP is very easy to answer and analyze. This survey was conducted in 2 areas. First area is Hohoku-cho, Yamaguchi Pref. that had a plan of construction of atomic power plant and the plan was demolished by opposition campaigns. Second area is Kaminoseki-cho, Yamaguchi Pref. that has a plan of ...

International Nuclear Information System (INIS)

Studies are made in this program to enhance our understanding of the role of 5f electrons in chemical bonding. Most of our studies on the macroscopic scale emphasize certain isotopes available from the National Transplutonium Production Program centered at HFIR/TRU -namely, _9_6"2"4"8Cm, _9_7"2"4"9Bk, _9_8"2"4"9Cf, _9_9"2"5"3Es, and _9_9"2"5"4Es. Particular classes of compounds, such as hydrides, chalcogenides, and pnictides are often selected for study on the basis of their utility in bringing out significant chemical differences between the lanthanides and the actinides. High temperature/high pressure experiments on actinide metals and compounds reveal characteristics about the degree of 5f electron localization as a function of atomic number in the series. Magnetic properties of metals and compounds are investigated using ultra-sensitive methods and hydration numbers of ions in solution are investigated by neutron scattering at HFIR. As a ...

International Nuclear Information System (INIS)

Differential cross sections for 201.5 MeV proton scattering form "8"8Sr were measured. From the analysis of the elastic data, no unique optical-model potential could be obtained, but the radial moments are well determined. In a macroscopic analysis of the collective states it turns out that if the optical potential and transition potential are chosen consistently, unambiguous potential deformation lengths can be obtained even though the optical potential is not unique. Taking into account the range and density dependence of the underlying effective interaction reliable neutron deformation lengths can be obtained. For inelastic transitions of various character microscopic distorted-wave calculations with a density-dependent interaction based on the Paris potential were performed. The nuclear structure was taken from one broken-pair calculations in a large model space, calibrated by (e,e') data. In general a good description ...

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Soil contamination by liquid organic pollutants represents a serious threat to phreatic ground water. These organic liquids get into the ground and migrate through the porous medium until they finally reach the aquifer. After a critical study of the literature, we listed various existing multiple displacements under three-phase conditions of a disconnected polluting phase that may or not spread over water. The aim of this thesis is to model (at pore scale level) and integrate in the pore network model the various flows that occur when three phases (gas, pollutant and air) are present in a porous medium. The porous medium is supposed completely water-wet. The polluting phase may be connected or not, and the spreading coefficient of the pollutant over water may either be positive or negative. The goal of our study is to obtain macroscopic parameters such as relative permeabilities and capillary pressure. These parameters can ...

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A number of different theoretical approaches have been used to model to atomic structure and properties of solid-liquid interfaces. Most calculations indicate that ordering occurs in the first several layers of the liquid, adjacent to the crystal surface. In contrast to the numerous theoretical investigations, there have been no direct experimental observations of the atomic structure of a solid-liquid interface for comparison. Saka et al. examined solid-liquid interfaces in In and In-Sb at lattice-fringe resolution in the TEM, but their data do not reveal information about the atomic structure of the liquid phase. The purpose of this study is to determine the atomic structure of a solid-liquid interface using a highly viscous supercooled liquid, i.e., a crystal-amorphous interface.

UK PubMed Central (United Kingdom)

We use a novel normal mode analysis of an elastic network model drawn from configurations generated during microsecond all-atom molecular dynamics simulations to analyze the mechanism of auto-inhibition...Full Text Available

International Nuclear Information System (INIS)

A calculation program (URA 6.F4) was elaborated on FORTRAN IV language, that through finite differences solves the unidimensional scalar Helmholtz equation, assuming only one energy group, in spherical cylindrical or plane geometry. The purpose is the determination of the flow distribution in a reactor of spherical cylindrical or plane geometry and the critical dimensions. Feeding as entrance datas to the program the geometry, diffusion coefficients and macroscopic transversals cross sections of absorption and fission for each region. The differential diffusion equation is converted with its boundary conditions, to one system of homogeneous algebraic linear equations using the box integration technique. The investigation on criticality is converted then in a succession of eigenvalue problems for the critical eigenvalue. In general, only is necessary to solve the first eigenvalue and its corresponding eigenvector, employing the power method. The obtained results by ...

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We analyse several amorphous Pdsub(1-x)Sisub(x) alloys obtained by simulation. The metalloid atoms environments can be studied in the same way as that described in the first paper of this series. The main part of this paper is devoted to the evolution of the density as a function of the concentration. In order to interpret the values obtained by the simulation, we develop two models: the first one assumes a complete disorder: the second one, which is shown to be better, assumes a tendency to a local ordering: Si atoms are assumed to have only Pd neighbours.

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Recent developments in the physical model of 1 MeV to 100 TeV hadron and lepton interactions with nuclei and atoms are described. These include a new nuclear cross section library, a model for soft pion production, the cascade-exciton model, the dual parton model, deuteron-nucleus and neutrino-nucleus interaction models, detailed description of mu, pi and anti p absorption and a unified treatment of muon and charged hadron electromagnetic interactions with matter. New algorithms are implemented into the MARS13(98) Monte Carlo code and benchmarked against experimental data. The code capabilities to simulate cascades and generate a variety of results in complex media have been also enhanced.

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The symmetrical complexes [{sup 99m}Tc][TcN(R{sub 2}PS{sub 2}){sub 2}] [R = CH{sub 3}, CH{sub 2}CH{sub 3}, CH{sub 2}CH{sub 2}CH{sub 3}, CH{sub 2}(CH{sub 3}){sub 2}], and the unsymmetrical complex [{sup 99m}Tc][TcN(Me{sub 2}PS{sub 2})(Et{sub 2}PS{sub 2})] have been prepared, at tracer level, through a two-step procedure involving the preliminary formation of a prereduced technetium nitrido intermediate followed by substitution reaction onto this species by the appropriate dithiophosphinate ligand [R{sub 2}PS{sub 2}]Na. The chemical identity of the resulting complexes have been established by comparison with the corresponding {sup 99}Tc-analogs prepared, at macroscopic level, by reacting the complex [{sup 99}TcNCl{sub 4}] [n-Bu{sub 4}N] (n-Bu = n-butyl) with an excess of ligand in methanol, and characterized by elemental analyses and spectroscopic techniques. The complexes are neutral and lipophilic, and possess a square pyramidal geometry, with an apical Tc N group ...

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We investigate the dynamics of an 11-dimensional homogeneous cosmological model. We assume that the t = const hypersurfaces are products of a 3-dimensional Bianchi type-IX space and a 7-dimensional torus. Most results of our investigation hold when the 7-dimensional torus is replaced by an m-dimensional torus T/sup m/. We show that for a large class of vacuum solutions the physical space expands while the microspace contracts providing a natural mechanism of dimensional reduction. Matter satisfying a simple barotropic equation of state always breaks the process of dynamical dimensional reduction. With special attention we study the behavior of our model close to the initial singularity. In contrast with the 4-dimensional Bianchi type-IX cosmological model the Kasner solution always describes an approach to the initial singularity. We study the transition from the Kasner regime to the oscillatory regime. We show that matter ...

Science.gov (United States)

We investigate the features of the spontaneous emission spectra in a coherently driven cold five-level atomic system by means of a radio frequency (rf) or microwave field driving a hyperfine transition within the ground state. It is shown that a few interesting phenomena such as spectral-line narrowing, spectral-line enhancement, spectral-line suppression, and spontaneous emission quenching can be realized by modulating the frequency and intensity of the rf-driving field in our system. In the dressed-state picture of the coupling and rf-driving fields, we find that this coherently driven atomic system has three close-lying levels so that multiple spontaneously generated coherence (SGC) arises. Our considered atomic model can be found in real atoms, such as rubidium or sodium, so a corresponding experiment can be done to observe the expected phenomena related to SGC reported by ...

International Nuclear Information System (INIS)

The advent of aberration correction for electron microscope lenses has produced a significant advance in the improvement of resolution in microscopy. This improvement, while significant in itself, promises to have its most profound impact in materials science when it delivers quantitative information to challenge models and modellers. This capability for an electron microscope-modelling synergy to deliver useful results at the atomic level is not yet firmly established. For this reason, one of the major challenges for electron microscopy in materials science over this decade is to study systems where electron microscopists and modellers can work collaboratively. This paper explores some examples.

International Nuclear Information System (INIS)

The evolution of metallic substance atomic structure is studied on temperature variation including crystal heating up to melting points, a crystal- liquid phase transition and initiation of a high-density liquid specific structure. It is marked that heat induced changes of simple metal structure can be described as changes around a natural elementary cell which is common for both a crystal and a liquid and consists of a central atom and Z_1 atoms of the first coordination sphere. On this basis the vacancy model of melting is verified. Concentrations of melting vacancies are determined by coordination numbers in the form of Z_1/(1+Z_1)"2 which are the same for both a crystal and a natural elementary cell. The size of natural elementary cells is in an agreement with that of the coordination sphere featured in the liquid and phase transition statistical theory. Calculated data are given for a number of ...

International Nuclear Information System (INIS)

Cluster calculations of the electronic structure and charge distribution in V_3Si have been performed using two different molecular orbital methods: a semiempirical LCAO and the MS X#alpha# model. The results are compared with X-ray emission spectra and band structure calculations. An analysis of the calculated electronic distribution reveals a charge transfer from Si-atoms to V-atoms, the additional charge on a V-atom being 0.6e (LCAO) and 0.4e (MS X#alpha# method). The results are in good agreement with experiment, which indicates that the cluster approach is adequate for the description of charge distributions and spectra characteristics of the A-15 compounds. (author).

Science.gov (United States)

Electron charge distributions are presented for Nb3Ge, Nb3Al, and two hypothetical A-15 structures. Results indicate that the bonding in these materials is mainly metallic in character with some covalentlike bonding between Nb-chain atoms. We find significant coupling between neighboring chains and also between chain atoms and atoms at the cubic site. Comparison is made with various theoretical models. Investigation of the charge character of states near EF suggests further developments in current theories on the structural transformation of A-15 compounds. The effect of chain dimerization on electronic states and charge distribution of Nb3Ge is also investigated.

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The existence of a narrow peak of electron state density in A-15 is explained by a strong electron-phonon interaction that brings about the polaron narrowing of zone. In the supposition of weak and intermediate bond, the analytical expression for the critical transition temperature is found that corre lates Tsub(c) with phonon spectrum. The model permits to explain Tsub(c) correlation with the number of electrons per atom, temperature direction of resistance, value and temperature dependence of magnetic susceptibility and electron thermal capacity.

CERN Document Server

We derive the expression for spontaneous emission rate in finite one-dimensional photonic crystal with arbitrary defects using the effective resonator model to describe electromagnetic field distributions in the structure. We obtain explicit formulas for contributions of different types of modes, i.e. radiation, substrate and guided modes. Formal calculations are illustrated with a few numerical examples, which demonstrate that the application of effective resonator model simplifies interpretation of results.

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Atomic L- and M-shell ionization cross sections by protons have been calculated in the plane-wave Born approximation for /sub 79/Au and /sub 92/U with incident energy from 0.1 to 3 MeV with use of relativistic and nonrelativistic Hartree-Slater wave functions. These results are compared with those from the screened hydrogenic model to study the effects of relativity and wave functions. The relativistic and wave-function effects are found to operate in opposite directions. For M/sub 1,2,3/-subshell cross sections, severe cancellations occur between these two factors.

Science.gov (United States)

We briefly reviewed and summarized the experimental study on {beta}-delayed proton decays published by our group over the last 8 years, namely the experimental observation of {beta}-delayed proton decays of nine new nuclides in the rare-earth region near the proton drip line and five nuclides in the mass 90 region with N{approx}Z by utilizing the p-{gamma} coincidence technique in combination with a He-jet tape transport system. In addition, important technical details of the experiments were provided. The experimental results were compared to the theoretical predictions of some nuclear models, resulting in the following conclusions. (1) The experimental half-lives for {sup 85}Mo, {sup 92}Rh, as well as the predicted 'waiting point' nuclei {sup 89}Ru and {sup 93}Pd were 5-10 times longer than the macroscopic-microscopic model predictions of Moeller et al. [At. Data Nucl. Data Tables 66,131(1997)]. These ...

International Nuclear Information System (INIS)

We briefly reviewed and summarized the experimental study on #beta#-delayed proton decays published by our group over the last 8 years, namely the experimental observation of #beta#-delayed proton decays of nine new nuclides in the rare-earth region near the proton drip line and five nuclides in the mass 90 region with N#approx#Z by utilizing the p-#gamma# coincidence technique in combination with a He-jet tape transport system. In addition, important technical details of the experiments were provided. The experimental results were compared to the theoretical predictions of some nuclear models, resulting in the following conclusions. (1) The experimental half-lives for "8"5Mo, "9"2Rh, as well as the predicted 'waiting point' nuclei "8"9Ru and "9"3Pd were 5-10 times longer than the macroscopic-microscopic model predictions of Moeller et al. [At. Data Nucl. Data Tables 66,131(1997)]. These data considerably influenced the ...

CERN Document Server

Using an exactly soluble one-dimensional atomic model we explore the idea that the recently observed high-order nonlinearity in optical filaments is due to virtual transitions involving the continuum states. We show that the model's behavior is qualitatively comparable with the experimentally observed cross-over from self-focusing to de-focusing at high intensities, and only occurs at intensities which result in significant ionization. Based on these observations, we conjecture that this continuum electron nonlinear refraction exhibits strong memory effects, and most importantly, the change of its sign is effectively masked by the de-focusing due to free electrons.

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In the study a preliminary mid-term analysis of the BARCOM test model is presented. The BARCOM test model is a 1:4 scale of an existing pressurized heavy water reactor (PHWR) pre-stressed concrete inner containment of 540 MW Tarapur Atomic Power Station 3 and 4 units in India. The goal of this midterm analysis is to illustrate the modeling approach and achieve a prediction of the failure mode. The analysis was carried out using ABAQUS/CAE and ABAQUS/EXPLICIT version 6.7-EF1 software

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In the first paper of this series devoted to a structural analysis of a binary metallic glass model, we study a Pd/sub 80/Si/sub 20/ sample obtained by numerical relaxation. We discuss the reproducibility of the method and make a comparison with the experimental interference functions. Then we undertake a microscopic structural analysis from several point of view: we first study the number of neighbours of each type for each type of atoms; secondly, we analyse the structure by means of the radical plane method; at last, we show that it is possible to generalize the five fundamental characteristic units introduced by Bernal, so that we can define the environment of any Si atom without any ambiguity. All these methods reveal a certain tendency towards a prismatic environment for the metalloids.

International Nuclear Information System (INIS)

We studied the influence of alloying on the structural and electronic properties of the unrelaxed and relaxed Si_1_-_yC_y random alloys by means of ab initio theoretical calculations using two methods: (i) a supercell approach in connection with the plane-wave pseudopotential method; (ii) the full-potential augmented plane-wave plus local orbitals (APW+lo) method. The first method is used to obtain the relaxed atomic structure. The relaxed atomic positions obtained by pseudopotential calculations were used to calculate the band structure via the second method. The local density approximation was used for the exchange and correlation energy density functional. We investigated the lattice parameters and band gap energies. We found that a quite smaller gap appears in the neighborhood of y=0.03125 concentration of C atoms. The band gap shows a large anomalous bowing and is strongly composition dependent. The electron densities ...

International Nuclear Information System (INIS)

A set of equations describing a stress-mediated evolution of the nonequilibrium dopant-defect system has been derived and analyzed. Together with coupled diffusion of dopant atoms and point defects, we consider the drift of all mobile species in different charge states, namely vacancies, self-interstitials, and pairs 'dopant atom-point defect', in the field of stress. It has been shown that stresses may affect the diffusion of dopant atoms mainly in two ways: (1) directly, due to the drift of the pairs in the field of stress; (2) indirectly, by the formation of nonuniform defect distribution due to the drift of point defects. On this basis, various features of doping processes, such as phenomena of 'uphill' impurity diffusion near the surface (within the framework of the first or second mechanisms) and the peculiarities of high concentration phosphorus diffusion (due to the second mechanism), can be explained. Numerical ...

International Nuclear Information System (INIS)

11-MeV neutrons were elastically and inelastically scattered from eight single-closed-shell nuclei: three proton-vibrational nuclei with N = 50 ("8"8Sr, "9"0Zr, "9"2Mo) and five even-even neutron-vibrational nuclei ("1"1"6"-"1"2"4Sn) with Z = 50. Detection methods involving electronic discrimination against #gamma# rays, and time-of-flight techniques were used to measure the energy of the scattered neutrons. Data were taken from 15"0 to 150"0 in 5"0 intervals. Measured differential cross sections were normalized to the zero-degree neutron flux and corrected. An optical model (OM) analysis was used to fit the elastic data with the code GENOA, and potential parameters were obtained for each nucleus. The observed low-lying electric quadrupole (2"+) and octupole (3"-) states were collective in nature; the macroscopic or collective model for inelastic scattering was used to generate the differential cross-section angular ...

CERN Document Server

A complete macromolecule modeling package must be able to solve the simplest structure prediction problems. Despite recent successes in high resolution structure modeling and design, the Rosetta software suite fares poorly on deceptively small protein and RNA puzzles, some as small as four residues. To illustrate these problems, this manuscript presents extensive Rosetta results for four well-defined test cases: the 20-residue mini-protein Trp cage, an even smaller disulfide-stabilized conotoxin, the reactive loop of a serine protease inhibitor, and a UUCG RNA tetraloop. In contrast to previous Rosetta studies, several lines of evidence indicate that conformational sampling is not the major bottleneck in modeling these small systems. Instead, approximations and omissions in the Rosetta all-atom energy function currently preclude discriminating experimentally observed conformations from de novo ...

British Library Electronic Table of Contents (United Kingdom)

Abstract Simon Saunders and David Wallace have proposed an attractive semantics for interpreting linguistic communities embedded in an Everettian multiverse. It provides a charitable interpretation of our ordinary talk about the future, and allows us to retain a principle of bivalence for propositions and to retain the law of excluded middle in the logic of propositions about the future. But difficulties arise when it comes to providing an appropriate account of the metaphysics of macroscopic objects and events. I evaluate various metaphysical frameworks which might be combined with the Saunders-Wallace semantics. I conclude that the most appropriate metaphysics to underwrite the semantics renders Everettian quantum mechanics a theory of non-overlapping worlds.

Energy Technology Data Exchange (ETDEWEB)

Benchmark calculations for radiation transport coupled to a material temperature equation in a 1-D slab and 1-D spherical geometry binary random media are presented. The mixing statistics are taken to be homogeneous Markov statistics in the 1-D slab but only approximately Markov statistics in the 1-D sphere. The material chunk sizes are described by Poisson distribution functions. The material opacities are first taken to be constant and then allowed to vary as a strong function of material temperature. Benchmark values and variances for time evolution of the ensemble average of material temperature energy density and radiation transmission are computed via a Monte Carlo type method. These benchmarks are used as a basis for comparison with three other approximate methods of solution. One of these approximate methods is simple atomic mix. The second approximate model is an adaptation of what is commonly called the Levermore-Pomraning ...

International Nuclear Information System (INIS)

A simple model is used to explain the decrease in superconducting critical temperature with damage observed for irradiated A-15 compounds. A truncated t-matrix approximation is used to describe the disorder along the one-dimensional transition metal chains. Three dimensionality is introduced by the inclusion of interaction between transition metal atoms on different chains. Numerical fits to experiment are discussed in the conclusion. (author).

International Nuclear Information System (INIS)

Nanocrystalline materials can exhibit properties which are considerably different from their coarse-grained counterparts, making them unique for basic or applied research and also very promising for potential applications. The topics which are addressed in the present paper are magnetic properties and magnetic correlations on the nanometer scale, mechanical properties, in particular the influence of grain boundaries on the elastic and plastic behaviour, and vibration models of grain boundary atoms in nanostructured materials. (author)

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Ideas about the interactions of charged particles with matter are discussed. First, some experimental information is presented. Concepts related to collision cross sections and the Bethe model for them are given. The stopping power is derived and applied to the discussion of depth dose functions ('Bragg curves'). Some details of the energy loss in microscopic volumes are discussed.

Energy Technology Data Exchange (ETDEWEB)

This report presents the results obtained from the application of the accident consequence assessment code, called OSCAAR, developed in Japan Atomic Energy Research Institute to the Iput dose reconstruction scenario of BIOMASS Theme 2 organized by International Atomic Energy Agency. The Iput Scenario deals with {sup 137}Cs contamination of the catchment basin and agricultural area in the Bryansk Region of Russia, which was heavily contaminated after the Chernobyl accident. This exercise was used to test the chronic exposure pathway models in OSCAAR with actual measurements and to identify the most important sources of uncertainly with respect to each part of the assessment. The OSCAAR chronic exposure pathway models almost successfully reconstructed the whole 10-year time course of {sup 137}Cs activity concentrations in most requested types of agricultural products and natural foodstuffs. ...

International Nuclear Information System (INIS)

We present an atomistic simulation of the Ostwald ripening of extrinsic defects (clusters, #left brace#1 1 3#right brace#s and dislocation loops) which occurs during annealing of ion implanted silicon. The model describes the capture and emission of Si interstitial atoms to and from extrinsic defects of sizes up to thousands of atoms and includes a loss term due to the flux of interstitials to the recombining surface. Key input parameters of the simulation are the variations of the formation energy and of the capture efficiency with the size of the different defects. This model shows that the kinetics of the well-known dissolution of #left brace#1 1 3#right brace# defects is only driven by the recombination efficiency at the surface and the distance from the defects to the sample surface. We have subsequently used this model to study defect evolution in low and ultra low energy ...

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We review the development and application of kinetic Monte Carlo simulations to investigate defect and dopant diffusion in ion implanted silicon. In these type of Monte Carlo models, defects and dopants are treated at the atomic scale, and move according to reaction rates given as input principles. These input parameters can be obtained from first principles calculations and/or empirical molecular dynamics simulations, or can be extracted from fits to experimental data. Time and length scales differing several orders of magnitude can be followed with this method, allowing for direct comparison with experiments. The different approaches are explained and some results presented.

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The proton momentum distributions of (39)K,(40)Ca and (48)Ca are calculated from the model-independent charge distributions obtained from analyses of electron elastic scattering and muonic atoms, and also from the charge distributions calculated from the single-particle potential method in the framework of the flucton model. The sensitivities of the momentum distribution to different regions of the charge distribution are determined. The analysis is extended to the neutron distributions using the single-particle potential method, and the differences between the proton and neutron momentum distributions are examined. The resulting momentum distribution in the case of (40)Ca is used for analyzing the quasielastic electron scattering.

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Million-atom molecular-dynamics (MD) simulations are performed to study the structure, mechanical properties, and dynamic fracture in nanophase Si{sub 3}N{sub 4}. The authors find that intercluster regions are highly disordered: 50% of Si atoms in intercluster regions are three-fold coordinated. Elastic moduli of nanophase Si{sub 3}N{sub 4} as a function of grain size and porosity are well described by a multiphase model for heterogeneous materials. The study of fracture in the nanophase Si{sub 3}N{sub 4} reveals that the system can sustain an order-of-magnitude larger external load than crystalline Si{sub 3}N{sub 4}. This is due to branching and pinning of the crack front by nanoscale microstructures.

International Nuclear Information System (INIS)

Dissociative electron capture to CCl_4 is studied by measuring the angular and velocity distribution of Cl"- ions produced in collisions with velocity selected K(np) Rydberg atoms. Analysis of the data using a Monte Carlo collision code that models the detailed kinematics of the reaction indicates that the lifetime of the CCl_4"- intermediate formed by Rydberg electron capture is 7.5 #+-# 2.5 ps and that, upon dissociation, only a small fraction of the excess energy of reaction appears as translational energy of the Cl"- and CCl_3 fragments. The present approach is one of the few experimental techniques yet devised that can probe the lifetimes of collisionally-produced excited states on a picosecond timescale, and demonstrates that Rydberg atoms provide a unique tool with which to investigate the dynamics of dissociative electron attachment. Measurements are being extended to additional species, including CFCl_3.

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The two-phase annular regime is characterized by a high velocity gas stream flowing through the core of the tube surrounded by a thin, highly agitated liquid film flowing concurrently along the tube wall. Part of the liquid may be entrained as droplets in the gas phase. The specific goals of this study were to measure fully developed rates of interchange and entrained fraction over a wide range of flow variables in the upward configuration of the annular regime, to obtain a more fundamental understanding of liquid interchange phenomena via studies of liquid film characteristics and to develop an improved design correlation for the entrained fraction. Towards this end, air-water experiments were conducted in two vertical pipe lines, 2.54 and 4.20 cm in diameter. Air velocities ranging from 20 to 120 m/s and total liquid flow rates ranging from 10 to 100 g/s were investigated. Two models for the rate of atomization, proposed by Tatterson (1975) ...

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The ion-velocity dependence of the ionization probability for an atom ejected from a surface is examined by using a quantum approach in which the coupled motion between electrons and the outgoing nucleus is followed along the whole trajectory by solving the stationary Schroedinger equation. We choose a very-small-cluster-model system in which the motion of the atom is restricted to one dimension, and with energy potential curves corresponding to the involved channels varying appreciably with the atom position. We found an exponential dependence on the inverse of the asymptotic ion velocity for high emission energies, and a smoother behavior with slight oscillations at low energies. These results are compared with those obtained within a dynamical-trajectory approximation using either a constant velocity equal to the asymptotic ionic value, or expressions for the velocity derived from the eikonal ...

International Nuclear Information System (INIS)

In recent years sufficient new spectra of actinides in their numerous valence states have been measured to encourage a broader scale analysis effort than was attempted in the past. Theoretical modelling in terms of effective operators has also undergone development. Well established electronic structure parameters for the trivalent actinides are being used as a basis for estimating parameters in other valence states and relationships to atomic spectra are being extended. Recent contributions to our understanding of the spectra of 4+ actinides have been particularly revealing and supportive of a developing general effort to progress beyond a preoccupation with modelling structure to consideration of the much broader area of structure-bonding relationships. We summarize here both the developments in modelling electronic structure and the interpretation of apparent trends in bonding. 60 refs., 9 figs., 1 ...

British Library Electronic Table of Contents (United Kingdom)

This study deals with the neutronics analysis of the current core configuration of a 3MW TRIGA Mark-II research reactor at Atomic Energy Research Establishment (AERE), Savar, Dhaka, Bangladesh and validation of the results by benchmarking with the experimental, operational and available Safety Analysis Report (SAR) values. The comprehensive neutronics code system SRAC was used to develop a versatile and accurate full-core model of the TRIGA core. The model represents in detail all components of the core with literally no physical approximation. All fresh fuel and control elements as well as the vicinity of the core were precisely described. Cross-section data library generated from JENDL-3.2 were used. The validation of the model against benchmark experimental results is presented. The SRA...

International Nuclear Information System (INIS)

Based on results from recent studies of elemental dietary intake and organ or tissue content for adult Chinese men, quoted nationwide elemental concentrations in Chinese soil and newly published national average consumption of dietary foods, values of both transfer coefficients and discrimination factor (DF) for transfer from soil via the diet to both critical organs and the whole body have been calculated for important elements in radiation protection, including alkaline earths, alkali metals, rare earths and other related elements. These calculations have used both the United Nations Scientific Committee on the Effects of Atomic Radiation (UNSCEAR) model and the DF method. In the UNSCEAR model, the basic parameters used to describe the transport of radionuclides are the transfer coefficients P_i_j, which describe the relationship of concentrations or other amounts between compartment i and the following compartment j, ...

CERN Document Server

The emergence of nanoscience has increased the importance of experiments able to probe the very local structure of materials, especially for disordered and heterogeneous systems. This is technologically important; for example, the nanoscale structure of glassy polymers has a direct correlation with their macroscopic physical properties. We have discovered how a local, high frequency dynamic process can be used to monitor and even predict macroscopic behavior in glassy polymers. Polyvinylethylenes vitrified by different chemical and thermodynamic pathways exhibit different densities in the glassy state. We find that the rate and amplitude of a high frequency relaxation mode (the Johari-Goldstein process involving local motion of segments of the chain backbone) can either correlate or anti-correlate with the density. This implies that neither the unoccupied (free) volume nor the configurational entropy governs the local dynamics in any general ...

Science.gov (United States)

In order to model transport of dissolved ions in subsurface environments, one should understand how these ions interact with solid phase adsorbents. Our primary goal has been investigating the reaction mechanisms which affect microcontaminant partitioning between aqueous solutions and solid phase adsorbents, using goethite ({alpha}-FeOOH) as a model adsorbent. Cylindrical internal reflection -- Fourier transform infrared (CIR-FTIR) spectroscopy has been developed as the primary technique for this study. Wet chemical adsorption studies, acoustophoresis and electrophoretic mobility have been used to obtain supporting information as needed. Phenol and o-nitrophenol did not adsorb to goethite. Benzoate, phthalate and p-hydroxybenzoate all adsorbed via a bidentate mechanism to two adjacent iron atoms, while salicylate and 2,4-dihydroxybenzoate formed a chelate complex to single iron atoms. Phosphate ...

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Schemata for modelling combustion processes do not yet include reaction rates for oxygenated fuels like methylal (DMM) which is considered as an additive or replacement for diesel due to its low sooting propensity. Density functional theory (DFT) studies of the possible reaction pathways for different dissociation steps of methylal are presented. Cleavage of a hydrogen bond to the methoxy group or the central carbon atom were simulated at the BLYP/6-311++G{sup **} level of theory. The results are compared to the experiment when dissociating and/or ionising DMM with femtosecond pulses. (author) 1 fig., 1 tab., 1 ref.

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Ion-photon and ion-Auger-electron coincidence measurements have been performed to study the impact parameter dependence of Xe M-shell excitation in 1.05 MeV Xe/sup 3 +/-Xe collisions. The experimental results are found to be consistent with the prediction of the molecular orbital model of atomic collisions. The average fluorescence yield for the Xe M shell is found to be strongly dependent on the impact parameter. This is ascribed to the production of highly charged Xe ions in close collisions.

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High-spin states in the mirror pair nuclei {sup 49}Cr and {sup 49}Mn and their cross-conjugate partners, the mirror pair {sup 47}V and {sup 47}Cr have been investigated using experimental {gamma}-ray spectroscopic techniques. The combination of high-efficiency EUROBALL cluster Germanium detectors and clean exit-channel gating afforded by a 31-element silicon ball used in conjunction with a 15-detector neutron wall allowed a revision and extension to the energy level schemes of all four nuclei up to J{sup {pi}}=31{sup -}/2. The difference in excitation energy between states of equivalent spin in the parent nucleus and its analogue partner have thus been established for both mirror pairs up to the f{sub 7/2}-shell band terminating state for the first time. This difference is assumed to be due almost entirely to the Coulomb effect and is therefore called the Coulomb energy difference (CED). The variation in the CED with spin has been interpreted as reflecting the change in the way the ...

International Nuclear Information System (INIS)

Minor M (M = Fe, Mn, Cr) additions are widely added to enhance the corrosion resistance of commercial cupronickel alloys. The present paper aims at optimizing the amounts of M in Cu_7_0(Ni,Fe,Mn,Cr)_3_0 (at.%) alloys using a cluster-plus-glue-atom model for stable solid solutions. By this model, it assumed that 1 M atom and 12 Ni atoms formed an M-centered and Ni-surrounded cube-octahedron cluster and the isolated M_1Ni_1_2 clusters are embedded in a Cu matrix, conforming to a cluster formula [M_1Ni_1_2]Cu_3_0_._3 = [M_1_/_1_3Ni_1_2_/_1_3]_3_0Cu_7_0. A structure of this kind satisfies ideally the nearest neighbor requirement, i.e. only M-Ni and Ni-Cu neighbors are allowed and the unfavorable Cu-M pairs are avoided, and hence it describes a stable solid solution structure with good thermal stability. Electrochemical corrosion measurements indicated that ...

Science.gov (United States)

The zinc-blende (ZB) and wurtzite (W) structures are the most common crystal forms of binary octet semiconductors. In this work we have developed a simple scaling that systematizes the {ital T}=0 energy difference {Delta}{ital E}{sub W{minus}ZB} between W and ZB for all simple binary semiconductors. We have first calculated the energy difference {Delta}{ital E}{sub W{minus}ZB}{sup LDF}({ital AB}) for AlN, GaN, InN, AlP, AlAs, GaP, GaAs, ZnS, ZnSe, ZnTe, CdS, C, and Si using a numerically precise implementation of the first-principles local-density formalism (LDF), including structural relaxations. We then find a {ital linear} scaling between {Delta}{ital E}{sub W{minus}ZB}{sup LDF}({ital AB}) and an atomistic orbital-radii coordinate {ital {tilde R}}({ital A},{ital B}) that depends only on the properties of the free atoms {ital A} and {ital B} making up the binary compound {ital AB}. Unlike classical structural coordinates (electronegativity, ...

International Nuclear Information System (INIS)

The introduction of oxygen in the vicinity of a metallic target surface, bombarded with positive argon ions of twenty kiloelectron-volts, increases the number of sputtered atoms in the excited state. This phenomenon of exaltation, very sensitive in the case of nickel and aluminium, is much less marked in the case of molybdenum. Moreover, the emission of excited particles coming from the beam's ions is not modified. A quantum-mechanical model of a kinetic emission process, which permits the interpretation of the clean metallic target's emission phenomena, seems insufficient to explain all of the results obtained in the presence of oxygen. In this last case one can therfore use a thermodynamic model in which excited metallic particles can be formed directly by chemical surface reactions of neutralization or reduction. (orig.).

CERN Document Server

We analyze the driven resonantly coupled Jaynes-Cummings model in terms of a quasienergy approach by switching to a frame rotating with the external modulation frequency and by using the dressed atom picture. A quasienergy surface in phase space emerges whose level spacing is governed by a rescaled effective Planck constant. Moreover, the well-known multiphoton transitions can be reinterpreted as resonant tunneling transitions from the local maximum of the quasienergy surface. Most importantly, the driving defines a quasienergy well which is nonperturbative in nature. The quantum mechanical quasienergy state localized at its bottom is squeezed. In the Purcell limited regime, the potential well is metastable and the effective local temperature close to its minimum is uniquely determined by the squeezing factor. The activation occurs in this case via dressed spin flip transitions rather than via quantum activation as in other driven nonlinear ...

International Nuclear Information System (INIS)

Modeling is performed for focused-ion-beam (FIB) sputtering and redeposition on trench sidewalls in a steady state approximation. Calculations are carried out to demonstrate the sputtered surface profile under known parameters such as sputtering yield as a function of ion incident angle, the FIB current density profile, and the FIB scan speed. It is found that a steplike slope with a gradient angle of #theta#_0 is formed at the FIB bombarding position. Furthermore, the redeposition flux on the sidewalls is calculated as a function of #theta#_0 for the FIB trench milling assuming the cosine law for the angular distribution of the sputtered atom. The redeposition will be more accurately predictable and controllable when more information about these assumptions is obtained.

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The proposed active sites on the catalyst surface in heterogeneous propylene ammoxidation have been successfully modelled by structurally characterized pinacolato W(VI) tert-butylimido complexes. These compounds exist as an equilibrating mixture of amine-bis(imido) and imido-bis(amido) complexes, the position of this equilibrium is dependent on the electronic nature of the glycolate ligand. Both of the C-N bond-forming reactions proposed in recent studies by Grasselli et al. (1) have been reproduced using discrete Group VI d{sup 0} organoimido complexes under mild conditions suitable for detailed mechanistic studies. These reactions are: (1) oxidative trapping of radicals at molybdenum imido sites, and (2) migration of the allyl group from oxygen to an imido nitrogen atom.

British Library Electronic Table of Contents (United Kingdom)

Abstract A diacrylate polysulfone oligomer is synthesized and used as the acrylic oligomer for the in situ synthesis of noble metal/PSU nanocomposites through UV-induced simultaneous radical polymerization of acrylic functionalities and NP formation by reduction of their precursors. Thus, silver or gold NPs are formed in situ during polymer network formation. FESEM analysis of the morphology of the cured systems demonstrates that the nanoparticles of the noble metals are homogeneously distributed in the network without macroscopic agglomeration.

International Nuclear Information System (INIS)

This report focuses on a better understanding of the physical phenomenon related to the enhancement of boiling and non-boiling heat transfer by applying ultrasonic waves. Experimental results obtained both in a pool of water and in a vertically upward water flow proved clearly that macroscopic acoustic steam induced by ultrasonics is a major contribution to heat transfer augmentation. (author).

Science.gov (United States)

Progress in four research areas on this project are summarized under the following topics: (1) Geminate charge pair recombination in hexane; (2) Fast current measurements resulting from excitation of charge transfer (CT) states; (3) Measurement of the dipole moment of excited states by DC conductivity; and (4) Charge separation at macroscopic interfaces between electron donor and acceptor solids. In a final section, personnel who have contributed to the project during the past budget period are described.

Energy Technology Data Exchange (ETDEWEB)

Manganese model complexes, relevant to the oxygen-evolving complex (OEC) in photosynthesis, were studied with Mn K-edge X-ray absorption near-edge spectroscopy (XANES), Mn Kb X-ray emission spectroscopy (XES), and vibrational spectroscopy. A more detailed understanding was obtained of the influence of nuclearity, overall structure, oxidation state, and ligand environment of the Mn atoms on the spectra from these methods. This refined understanding is necessary for improving the interpretation of spectra of the OEC. Mn XANES and Kb XES were used to study a di-(mu)-oxo and a mono-(mu)-oxo di-nuclear Mn compound in the (III,III), (III,IV), and (IV,IV) oxidation states. XANES spectra show energy shifts of 0.8 - 2.2 eV for 1-electron oxidation-state changes and 0.4 - 1.8 eV for ligand-environment changes. The shifts observed for Mn XES spectra were approximately 0.21 eV for oxidation state-changes and only approximately 0.04 eV for ...

International Nuclear Information System (INIS)

We present a collisional-radiative approach of the theoretical analysis of laser-induced breakdown spectroscopy (LIBS) plasmas. This model, which relies on an optimized effective potential atomic structure code, was used to simulate a pure aluminum plasma. The description of aluminum involved a set of 220 atomic levels representative of three different stages of ionization (Al0, Al+ and Al++). The calculations were carried for stationary plasmas, with input parameters (ne and Te) ranging respectively between 1013-18 cm-3 and 0.3-2 eV. A comparison of our atomic data with some existing databases is made. The code was mainly developed to address the validity of the local thermodynamic equilibrium (LTE) assumption. For usual LIBS plasma parameters, we did not reveal a sizeable discrepancy of the radiative equilibrium of the plasma towards LTE. For cases where LTE was firmly believed to stand, the Boltzmann ...

International Nuclear Information System (INIS)

A number of systems which can elucidate physics beyond the standard model are investigated. The production of axions by a network of cosmic strings in the early universe is calculated. This allows an upper bound to be placed on the axion decay constant, and provides the preferred Peccei-Quinn symmetry breaking scale for axions to make up the dark matter of the universe. Models of neutrino mass arising from strong interactions are investigated. These models possess a massless up quark, thereby solving the strong CP problem. A systematic analysis of the contributions to time reversal violating atomic and molecular electric dipole moments is presented. Specific contributions from the supersymmetric standard model are calculated. The contributions arising from the QCD vacuum angle are also discussed. Prospects for detecting the axion by its long range coherent force are related to ...

International Nuclear Information System (INIS)

A small break LOCA event simulation with no high pressure injection system available, known as International Atomic Energy Agency Standard Problem Exercise no. 4 (IAEA-SPE-4), was performed on the PMK-2 integral test facility in Budapest in 1993. This paper analyses the response of the PMK-2 facility, a model of VVER-440 nuclear power plant, using the latest released version MOD3.2.1.2 of the RELAP5 thermal-hydraulic code. After several years of the SPE-4 experiment analyses, many problems have emerged and been studied. Main goal of the present analyses was to study the main influencing parameters for adequate modelling of the hexagonal core channel with 19-rod bundle and phenomena during the core uncovery. Some influencing parameters have been identified, mostly on the primary side, but some also on the secondary side. This is exact simulation of main coolant pump coast down, hydro-accumulators water temperature and ...

Energy Technology Data Exchange (ETDEWEB)

The objective of this paper is to perform an impact analysis of the Interim Storage Cask (ISC) of the Fast Flux Test Facility (FFTF) for a 4-ft end drop. The ISC is a concrete cask used to store spent nuclear fuels. The analysis is to justify the impact force calculated by General Atomics (General Atomics, 1994) using the ILMOD computer code. ILMOD determines the maximum force developed by the concrete crushing which occurs when the drop energy has been absorbed. The maximum force, multiplied by the dynamic load factor (DLF), was used to determine the maximum g-level on the cask during a 4-ft end drop accident onto the heavily reinforced FFTF Reactor Service Building`s concrete surface. For the analysis, this surface was assumed to be unyielding and the cask absorbed all the drop energy. This conservative assumption simplified the modeling used to qualify the cask`s structural integrity for this accident condition.

International Nuclear Information System (INIS)

Kaolinite intercalated with potassium acetate is of great interest in the areas of environmental remediation and industrial application; however, its exact atomic structure and the changes which occur when heated have remained largely elusive. Here, neutron pair distribution function analysis is used to investigate the local structural characteristics of this complex material, revealing that hydrated potassium acetate exists as a single layer in the interlamellar spacing of kaolinite. Furthermore, the potassium ions within the intercalated complex are most likely associated with the resonance structure of the acetate molecules, and upon heating (and decomposition of the carbon containing molecules), these ions become strongly associated with the negative charge located on the oxygen atoms in the alumina layers of dehydroxylated kaolinite. Several possible orientations of hydrated potassium acetate within the interlamellar spacing of kaolinite ...

Energy Technology Data Exchange (ETDEWEB)

Displacements per atom (DPA) is a widely used damage unit for displacement damage in nuclear materials. Calculating the DPA for SiC irradiated in a particular facility requires a knowledge of the neutron spectrum as well as specific information about displacement damage in that material. In recent years significant improvements in displacement damage information for SiC have been generated, especially the energy required to displace an atom in an irradiation event and the models used to describe electronic and nuclear stopping. Using this information, numerical solutions for the displacement functions in SiC have been determined from coupled integro-differential equations for displacements in polyatomic materials and applied in calculations of spectral-averaged displacement cross sections for SiC. This procedure has been used to generate spectrally averaged displacement cross sections for SiC in a number of reactors used ...

International Nuclear Information System (INIS)

The results of the thermo-hydro-mechanical (THM) study of the FEBEX bentonite performed during FEBEX II are presented. The laboratory test program continued in part with the works carried out during FEBEX I, particularly in activities related to tests aimed to the calibration of the models, the acquisition of parameters by back-analysis and the improvement of the knowledge on the behaviour of expansive clays. But the program has also included tests on new areas: investigations about the influence of the microstructure changes in bentonite, of temperature and of the solute concentration on the behaviour of clay. Besides, several tests were proposed in order to understand the unexpected behaviour observed in the mock-up test, towards the end of year 2. Temperature effects on water retention curves in confined and unconfined conditions were determined, and swelling pressure, hydraulic conductivity and swelling and consolidation strains as a function of temperature ...

Science.gov (United States)

The simultaneous diffusion of Si and the dopants B, P, and As has been studied by the use of a multilayer structure of isotopically enriched Si. This structure, consisting of 5 pairs of 120 nm thick natural Si and {sup 28}Si enriched layers, enables the observation of {sup 30}Si self-diffusion from the natural layers into the {sup 28}Si enriched layers, as well as dopant diffusion from an implanted source in an amorphous Si cap layer, via Secondary Ion Mass Spectrometry (SIMS). The dopant diffusion created regions of the multilayer structure that were extrinsic at the diffusion temperatures. In these regions, the Fermi level shift due to the extrinsic condition altered the concentration and charge state of the native defects involved in the diffusion process, which affected the dopant and self-diffusion. The simultaneously recorded diffusion profiles enabled the modeling of the coupled dopant and self-diffusion. From the modeling of the ...

International Nuclear Information System (INIS)

The total radiation rate, angular distribution of the emitted energy and photon correlations of the cooperative spontaneous radiation from two atoms with different resonance frequencies and spontaneous decay rates are calculated. Contrary to the case of two identical atoms oscillations appear in the total radiation rate and the spatial distribution of the total number of emitted photons differs from the single-atom radiation pattern. The effect of the dipole-dipole near-field interaction on the time evolution of the atomic system is discussed. (author).

Science.gov (United States)

Optical measurement of the Doppler shift of laser backscatter, using a near-IR, visible, or ultraviolet laser, is potentially more robust and field reliable than coherent, heterodyne measurement with an IR laser. The direct measurement of the displacement of Fabry-Perot interference fringes is possible, but entails expensive, technically challenging, imaging detectors. The 'edge technique' permits Doppler shift measurements with relatively simple detectors and detector electronics, and has been implemented with Fabry-Perot etalons and with atomic line filters. Simple analytical models of the fringe imaging and edge detection techniques are presented, permitting ready calculation of the potential performance of either, for various atmospheric conditions and for various lidar hardware configurations. The predictions of the analytical models are confirmed by computer models, which in turn allow more ...

Energy Technology Data Exchange (ETDEWEB)

Accurate calculations of atomic displacement damage in materials exposed to neutrons require detailed spectra for primary recoil nuclei. Such data are not available from direct experimental measurements. Moreover, they cannot always be computed accurately starting from evaluated nuclear data libraries such as ENDF/B-V that were developed primarily for neutron transport applications, because these libraries lack detailed energy-and-angle distributions for outgoing charged particles. Fortunately, a new generation of nuclear model codes is now available that can be used to fill in the missing spectra. One example is the preequilibrium statistical-model code GNASH. For heating and damage applications, a supplementary code called RECOIL has been developed. RECOIL uses detailed reaction data from GNASH, together with angular distributions based on Kalbach-Mann systematics to compute the energy and angle distributions of recoil ...

Science.gov (United States)

The gas-phase reaction of benzene with O(3P) is of considerable interest for modeling of aromatic oxidation, and also because there exist fundamental questions concerning the prominence of intersystem crossing in the reaction. While its overall rate constant has been studied extensively, there are still significant uncertainties in the product distribution. The reaction proceeds mainly through the addition of the O atom to benzene, forming an initial triplet diradical adduct, which can either dissociate to form the phenoxy radical and H atom, or undergo intersystem crossing onto a singlet surface, followed by a multiplicity of internal isomerizations, leading to several possible reaction products. In this work, we examined the product branching ratios of the reaction between benzene and O(3P) over the temperature range of 300 to 1000 K and pressure range of 1 to 10 Torr. The reactions were initiated by pulsed-laser ...

British Library Electronic Table of Contents (United Kingdom)

ObjectiveTo characterize global structural features of large-scale biomedical terminologies using currently emerging statistical approaches.DesignGiven rapid growth of terminologies, this research was designed to address scalability. We selected 16 terminologies covering a variety of domains from the UMLS Metathesaurus, a collection of terminological systems. Each was modeled as a network in which nodes were atomic concepts and links were relationships asserted by the source vocabulary. For comparison against each terminology we created three random networks of equivalent size and density.MeasurementsAverage node degree, node degree distribution, clustering coefficient, average path length.ResultsEight of 16 terminologies exhibited the small-world characteristics of a short average path le...

International Nuclear Information System (INIS)

Based on a collisional-radiative model, an atomic-kinetic calculation of the gains on the 41.8-nm transitions of Pd-like xenon was performed for the plasma produced due to the interaction of a femtosecond laser pulse with gaseous xenon. The gains g(z,?) averaged over the spatial and temporal coordinates were compared with the known gains which had been measured experimentally in Xe8+. The amplification was shown to occur under the conditions of ionisation of the working ions, and the time of output radiation saturation depends on the time of Xe8+ transformation to higher-ionised ions. Our theoretical investigation enables determining the optimal pump parameters, at which the product of the gain g by the active medium length L is about 20, which exceeds the experimental gL value. (active media)

CERN Document Server

substrate). Within each group of simulations, three lubricant film thicknesses are studied to examine the effect of varying lubricant thickness. Statistical data are collected from each simulation and presented in this work. Via these data, together with the evolution, of atomic and molecular configurations, a very detailed picture of the properties of this thin film interface is presented. In particular, we conclude that perfluoropolyether lubricant forms distinct molecular layers when confined between two substrates, the rate of heat generation under shearing conditions typical of those in a head-disk interface is insufficient for thermal mechanisms to result directly in lubricant degradation, and mechanical stresses attained in the head-disk interface are unlikely to result in any significant degree of lubricant degradation. This thesis examines the tribology of a head-disk interface in an operating hard disk drive via non-equilibrium molecular dynamics computer ...

International Nuclear Information System (INIS)

In the Introduction the history of the cascade probabilistic method development is described. The calculation model for different charged particles cascade probabilistic functions (CPF) was considered. A new analytical expressions for CPF for electrons, protons, alpha-particles and ions are obtained as well. A new results on mathematical analysis, algorithms, and calculation of CPF with taking into account charged particles energy losses on computer are cited. The peculiarities of these functions are analyzed. The detail analysis of these function behavior in relation from flying particles energy, target atomic number, generation and registration depth, and interactions number is carried out. The program packages in the Windows medium is developed on the visual programming languages: Visual Basic 6.0, Delphi 6.0, C++ Builder 6.0.

Energy Technology Data Exchange (ETDEWEB)

At the LEAR facility, CERN, antiprotonic L{alpha} transitions in light elements have been investigated with a focussing crystal spectrometer. The high resolution of the experiment allowed for the first time to resolve in p-barH the 2{sup 3}P{sub 0} state from the close lying states 2{sup 3}P{sub 2}, 2{sup 1}P{sub 1}, and 2{sup 3}P{sub 1}. In p-barD the corresponding transitions were found to be more than an order of magnitude broader. To a large extent the results for p-barH support the meson exchange model.

International Nuclear Information System (INIS)

We have investigated the diffusion of Sb in Si in the presence of defects injected by high-energy implantation of Si ions at room temperature. MeV ion implantation increases the concentrations of vacancies, which induce transient-enhanced diffusion of Sb deposited in Si. We observed a significant enhancement of Sb diffusion. Secondary ions mass spectroscopy has been performed on the implanted samples before and after annealing. Rutherford-backscattering spectrometry has been used to characterize the high-energy implantation damage. By fitting diffusion profiles to a linear diffusive model, information about atomic scale diffusion of Sb, i.e. the generation rate of mobile state Sb and its mean migration length were extracted.

International Nuclear Information System (INIS)

The Commissariat a l'Energie Atomique (CEA, French Atomic Energy Commission) has set up over the last 10 years an innovative methodology aiming at characterizing radiological contaminations. The application of the latter relies on various tools such as expertise vehicles with impressive detection performances (VEgAS) and recently developed software platform called Kartotrak. A Geographic Information System tailored to radiological needs constitutes the heart of the platform; it is surrounded by several modules aiming at sampling optimization (Stratege), data analysis and geostatistical modeling (Krigeo), real-time monitoring (Kartotrak- RT) and validation of cleaning efficiency (Pescar). This paper presents the different tools which provide exhaustive instruments for the follow-up of decontamination projects, from doubt removal to the verification of the decontamination process. (authors)

International Nuclear Information System (INIS)

A study has been made of B transient enhanced diffusion (TED) in heavily P-doped Si using secondary ion mass spectroscopy (SIMS) and positron annihilation spectroscopy (PAS). The P-doped silicon was implanted with boron ions of 40 keV energy to a dose of 3 x 10"1"4 cm"-"2, and then annealed at temperatures ranging from 700--1,000 C in a N_2 ambient for varying durations. As P doping concentration increased from 3 x 10"1"9 to 1 x 10"2"0 cm"-"3, boron diffusivity and the immobile boron fraction decreased. The experimental results are inconsistent with the predictions of the Fermi-level model and suggest that the clustering between B atoms and Si interstitials should be invoked in order to explain the immobile portion of the B peak during TED.

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We review our recent work on an atomistic approach to the development of predictive process simulation tools. First principles methods, molecular dynamics simulations, and experimental results are used to construct a database of defect and dopant energetics in Si. This is used as input for kinetic Monte Carlo simulations. C and B trapping of the Si self- interstitial is shown to help explain the enormous disparity in its measured diffusivity. Excellent agreement is found between experiments and simulations of transient enhanced diffusion following 20-80 keV B implants into Si, and with those of 50 keV Si implants into complex B-doped structures. Our simulations predict novel behavior of the time evolution of the electrically active B fraction during annealing.

CERN Document Server

We propose a combined experimental (Atomic Force Microscopy) and theoretical study of the structural and dynamical properties of nucleosomes. In contrast to biochemical approaches, this method allows to determine simultaneously the DNA complexed length distribution and nucleosome position in various contexts. First, we show that differences in the nucleo-proteic structure observed between conventional H2A and H2A.Bbd variant nucleosomes induce quantitative changes in the in the length distribution of DNA complexed with histones. Then, the sliding action of remodeling complex SWI/SNF is characterized through the evolution of the nucleosome position and wrapped DNA length mapping. Using a linear energetic model for the distribution of DNA complexed length, we extract the net wrapping energy of DNA onto the histone octamer, and compare it to previous studies.

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We duscuss a resonant microwave trap for neutral atoms. Because of the long spontaneous radiation time this trap is remarkably different from the optical trap. It also has advantages over static magnetic traps that trap the excited spin state of the lowest electronic level, in that atoms predominantly in the spin ground state can be trapped. We analyze the relaxation-ejection lifetime of atoms in such a trap using the formalism of dressed atomic states. Results are appliedi to atomic hydrogen and the possibility of Bose-Einstein condensation is considered.

International Nuclear Information System (INIS)

Surface energy of III-V semiconductors ended by (110) clean surface and surface covered by atomic monolayer of aluminium, copper and sulfur has been calculated. We have used the Greens-function technique based on the scheme of linear muffin-tin orbitals in the atomic sphere approximation (LMTO-ASA) for the crystal potential and width the local density approximation (LDA) for electrons. Two types of coverage are considered: full monolayer with two additional atoms per two-dimensional unit cell and half monolayer with one additional atom per unit cell. Full monolayer of metallic atoms increases the surface energy. Cu atoms lead to greater destabilization than Al atoms. Sulfur atoms stabilize (110) surface for all considered compounds. (author)

Science.gov (United States)

We study a two-level atom in interaction with a real massless scalar quantum field in a spacetime with a reflecting boundary. The presence of the boundary modifies the quantum fluctuations of the scalar field, which in turn modifies the radiative properties of atoms. We calculate the rate of change of the mean atomic energy of the atom for both inertial motion and uniform acceleration. It is found that the modifications induced by the presence of a boundary make the spontaneous radiation rate of an excited inertial atom oscillate near the boundary and this oscillatory behavior may offer a possible opportunity for experimental tests for geometrical (boundary) effects in flat spacetime. While for accelerated atoms, the transitions from ground states to excited states are found to be possible even in a vacuum due to changes in the vacuum fluctuations induced by ...

International Nuclear Information System (INIS)

English Sep 2008 p. 56-57 International Atomic Energy Agency (IAEA)

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Violation of correspondence principle may occur for very macroscopic byt isolated quantum systems on rather short timescales as illustrated by the case of Hyperion, the chaotically tumbling moon of Saturn, for which quantum and classical predictions are expected to diverge on a timescale of approximately 20 years. Motivated by Hyperion, we review salient features of ``quantum chaos`` and show that decoherence is the essential ingredient of the classical limit, as it enables one to solve the apparent paradox caused by the breakdown of the correspondence principle for classically chaotic systems.

International Nuclear Information System (INIS)

Periosteal Ewing's sarcoma is an uncommon, but well documented origin of this malignant condition with radiography signs, different from intramedullary growing tumours. Imaging modalities like CT or MRI supply proof of macroscopically intact endosteal cortical surface and free medullary cavity in long bones affected by this periosteal type of malignancy. Definite confirmation is valid after a careful microscopic investigation of the resected specimen. The prognosis of this type of Ewing's sarcoma may be favourable than that of the central type. Early diagnosis and therapy are thus essential. A clinical survey of six observations is given. (orig.).

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Carbon nano tubes are easily produced in macroscopic quantities, however their characterisation and possible applications are still rather limited. We have developed a new method to make aligned nano tube films which open new opportunities, not only for basic research but also for eventual applications. With this method the tubes can be aligned either parallel or perpendicular to the surface. We give a short review of the microscopic properties of single tubes and the bulk properties of the aligned films. (author). 24 refs., 6 figs.

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This document is the final report for Cooperative Agreement DE-FC26-04NT42314, 'Kinetics Study of Mercury Reactions in FGD Liquors'. The project was co-funded by the U.S. DOE National Energy Technology Laboratory and EPRI. The objective of the project has been to determine the mechanisms and kinetics of the aqueous reactions of mercury absorbed by wet flue gas desulfurization (FGD) systems, and develop a kinetics model to predict mercury reactions in wet FGD systems. The model may be used to determine optimum wet FGD design and operating conditions to maximize mercury capture in wet FGD systems. Initially, a series of bench-top, liquid-phase reactor tests were conducted and mercury species concentrations were measured by UV/visible light spectroscopy to determine reactant and byproduct concentrations over time. Other measurement methods, such as atomic absorption, were used to measure concentrations of ...

Science.gov (United States)

The performance of intermolecular potential models on the adsorption of carbon tetrachloride on graphitized thermal carbon black at various temperatures is investigated. This is made possible with the extensive experimental data of Machin and Ross(1), Avgul et al.,(2) and Pierce(3) that cover a wide range of temperatures. The description of all experimental data is only possible with the allowance for the surface mediation. If this were ignored, the grand canonical Monte Carlo (GCMC) simulation results would predict a two-dimensional (2D) transition even at high temperatures, while experimental data shows gradual change in adsorption density with pressure. In general, we find that the intermolecular interaction has to be reduced by 4% whenever particles are within the first layer close to the surface. We also find that this degree of surface mediation is independent of temperature. To understand the packing of carbon tetrachloride in slit pores, we compared the ...

International Nuclear Information System (INIS)

Korea Atomic Energy Research Institute, using the ANS Low Power /Shutdown (LPSD)PRA Standard, evaluated the LPSD PSA model of the KSNP, Younggwang (YGN) Units 5 and 6, and identified the items to be improved. The evaluation results of human reliability analysis (HRA) of the pre-accident human errors in the LPSD PSA model of the KSNP showed that 13 items among 15 items of supporting requirements for those in the ANS PRA Standard were identified as them to be improved. Thus, we newly carried out a HRA for pre-accident human errors in the LPSD PSA model for the KSNP to improve its quality. We considered potential pre-accident human errors for all manual valves and control/instrumentation equipment of the systems modeled in the KSNP LPSD PSA model except reactor protection system/ engineering safety features actuation system. We reviewed 160 manual valves and 56 ...

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Detailed chemical kinetic reaction mechanisms are developed for combustion of all nine isomers of heptane (C{sub 7}H{sub 16}), and these mechanisms are tested by simulating autoignition of each isomer under rapid compression machine conditions. The reaction mechanisms focus on the manner in which the molecular structure of each isomer determines the rates and product distributions of possible classes of reactions. The reaction pathways emphasize the importance of alkylperoxy radical isomerizations and addition reactions of molecular oxygen to alkyl and hydroperoxyalkyl radicals. A new reaction group has been added to past models, in which hydroperoxyalkyl radicals that originated with abstraction of an H atom from a tertiary site in the parent heptane molecule are assigned new reaction sequences involving additional internal H atom abstractions not previously allowed. This process accelerates autoignition in fuels with ...

International Nuclear Information System (INIS)

We study the lipid and phase transferability of our recently developed systematically coarse-grained solvent-free membrane model. The force field was explicitly parameterized to describe a fluid 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) bilayer at 310 K with correct structure and area per lipid, while gaining at least three orders of magnitude in computational efficiency (see Wang and Deserno 2010 J. Phys. Chem. B 114 11207-20). Here, we show that exchanging CG tails, without any subsequent re-parameterization, creates reliable models of 1,2-dioleoylphosphatidylcholine (DOPC) and 1,2-dipalmitoylphosphatidylcholine (DPPC) lipids in terms of structure and area per lipid. Furthermore, all CG lipids undergo a liquid-gel transition upon cooling, with characteristics like those observed in experiments and all-atom simulations during phase transformation. These studies suggest a promising transferability of our force field ...

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The diffusion of ion beam injected self-interstitials (I) and their interaction with impurities in crystalline Si has been investigated and modeled. In particular, the I-substitutional carbon (C) interactions have been studied, using a molecular-beam-epitaxy grown Si{sub 1-y}C{sub y} layer interposed between the shallow I-source and a deeper B-spike (marker for I-concentration). Substitutional C atoms are shown to trap I's, to be removed from their substitutional sites, and to form stable precipitates into the C-rich region. The I-trapping mechanism was quantitatively studied by a simulation code. The reactions causing trapping and deactivation are described. In addition, the boron markers approach was extended to the two dimensional (2D) diffusion. High resolution scanning capacitance microscopy was used for quantitative measurements of the 2D boron transient enhanced diffusion induced on a boron delta array by the I's ion ...

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When a metallic alloy is quenched into a miscibility gap, a mixture of two phases develops, whose domain structure then coarsens because of the interfacial energy between the two phases. This spatial arrangement of the domains and the rate at which they evolve may be strongly influenced by elastic interactions. In a recent paper, the authors described a method for simulating the effect of anisotropic elastic interactions in a two-dimensional Ising model of a cubic alloy, using Kawasaki dynamics with the elastic interactions represented by a long-range two-body interaction potential. Here they present the results of such simulations at various temperatures, alloy compositions and misfits (by misfit they mean the difference in size between the two kinds of atom), exhibiting snapshots both of the microscopic configurations (corresponding to experimental measurements using transmission electron microscopy) and of their squared Fourier transforms ...

International Nuclear Information System (INIS)

A series of experimental measurements of the yield of O_3 in nuclear-induced O_2 and O_2-SF_6 discharges are reported. The discharges were created by bombardment with energetic particles from the "1"0B(n,#alpha#)"7Li reaction. Continuous irradiation at dose rates of 10"1"5--10"1"7 eV cm"-"3 s"-"1 and pulsed irradiation (--10 ms FWHM) at a peak dose rate of --10"2"0 eV cm"-"3 s"-"1 were conducted. At the lower dose rates, the addition of SF_6 generally increased the ozone yield due to the slowing of ozone destruction by negative oxygen and ozone ions. In contrast, at the high dose rates, the ozone concentration decreased due to SF_6 suppression of atomic oxygen formation by ion--ion recombination. A numerical model was developed and tested against experimental conditions. This model indicates that the steady-state ozone concentration was limited by the reaction O"-_3+O_3#->#2O_2+O"-_2 with a rate coefficient of --1 x ...

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A simulation model for boron diffusion which takes into account the aggregation of the excess interstitials in clusters, and subsequently, the dissolution of these defects, is proposed. The interstitial supersaturation and generation rate are determined according to the classical theory of nucleation and growth of particles, in analogy with the precipitation of a new phase in heavily doped silicon. The clusters are considered as precipitates formed by interstitial Si atoms. The B diffusion is modelled on the basis of the dopant-interstitial pair diffusion mechanism. The clusters dissolution during annealing maintains nearly constant, for a long period, the interstitial supersaturation and the related enhancement of the boron diffusion. This gives a good account of the diffusion results over a large range of experimental conditions. Furthermore, this approach describes most of the behavior of the transient enhanced diffusion ...

International Nuclear Information System (INIS)

We give a theoretical design for a locally resonant two-dimensional cylindrical structure involving a pair of C-shaped voids in an elastic medium which we term as double 'C' resonators (DCRs) and imbedded thin stiff bars, that displays the negative refraction effect in the low frequency regime. DCRs are responsible for a low frequency band gap which hybridizes with a tiny gap associated with the presence of the thin bars. Using an asymptotic analysis, typical working frequencies are given in closed form: DCRs behave as Helmholtz resonators modeled by masses connected to clamped walls by springs on either side, while thin bars behave as a periodic bi-atomic chain of masses connected by springs. The discrete models give an accurate description of the location and width of the stop band in the case of the DCR and the first two dispersion bands for the periodic thin bars. We then combine our asymptotic formulae for arrays of ...

Science.gov (United States)

The thermodynamic characteristics of adsorption of sulfur-containing amino acids and their derivatives on the surface of graphitized thermal carbon black were calculated by the molecular statistical method. The parameters of the atom-atom potential function of intermolecular interaction between the S atom in amino acids and the graphite C atom were determined. It was shown that an intramolecular H-bond influenced the adsorption of amino acids on the surface of graphitized thermal carbon black.

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I propose that an interpretation of the interaction of noble gas atoms with metal surfaces as predominantly physisorbing provides the best explanation for the systematics of their binding energies and surface dipoles, as well as for the tendency of noble gas atoms to bind in low coordinated sites. In the present context physisorption is defined as a process driven by the overlap of the electrostatic atomic potentials of the interacting species. (orig.)

British Library Electronic Table of Contents (United Kingdom)

Henry constants for the adsorption of o- and p-phenylenediamines on the surface of graphitized thermal carbon black within the temperature range 433?479 K were calculated by the molecular statistical method. The parameters of the atom-atom potential function of intermolecular interaction between the nitrogen atom in aniline and isomeric phenylenediamines and the carbon atom of the basal face of graphite were determined. It was shown that an intramolecular H bond influenced the geometry and adsorption properties of o-phenylenediamine.

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This two-volume reference uses many equations to provide detailed information on atomic and nuclear decay phenomena.

International Nuclear Information System (INIS)

The main goals of nuclear astrophysics have been to probe the interiors of stars, stellar explosions, the early moments of cosmic expansion, and the formation and evolution of galaxies and cosmic structure by measurement and application of the relevant nuclear physics. The approach to these goals have generally been from three directions: 1) Careful measurements of the relevant nuclear reactions; 2) Detailed computer models of the relevant astrophysical environments; and 3) Observations of the relevant terrestrial and extra-terrestrial atomic and isotopic abundances. These approaches provide not only insight into the formation and evolution of the elements, but are also pillars upon which a variety of cosmological models as well as models for physics beyond the standard model of particle physics can stand or fall. At present there is a very exciting frontier on all three of these ...

British Library Electronic Table of Contents (United Kingdom)

Resonant scattering of atoms with formation of the Feshbach resonance in the presence of a laser radiation coupling the levels of two bound atoms (a molecule) is considered. The laser field leads to a second resonance in scattering and broadening of resonances, which facilitates the possibility of experimental observation of asymmetry of the total scattering cross-section arising because of interference between resonant and potential scatterings. The effects associated with interference of the two channels of decay of a bound system of two atoms (a molecule) in the laser field are studied. An expression is obtained for the scattering length in collision of two cold atoms in the field of laser radiation.

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High-precision laser spectroscopy on lithium isotopes is of fundamental interest, experimentally as well as theoretically. The lithium atom has long served as a test system for the calculation of various atomic properties in few-electron atoms and significant advances have been made in the last decade[1-3]. Recently, calculations of transition energies for the 22S1/2 -> 32S1/2 and the 22S1/2 -> 22P1/2, 3/2 transitions and of the mass-dependant isotope shift (IS) in these transitions have been reported with a relative accuracy of better than 1 X 10-7 and 5 x 10-6, respectively[4, 5]. These calculations are the foundation for experimental efforts, currently underway at GSI Darmstadt, Germany, to determine the root-mean-square (rms) charge radius of the unstable lithium isotopes[6, 7]. The basic principle is that if all mass-dependent contributions to the IS can be calculated with sufficient accuracy, the ...

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The Hyperion project was developed to determine an algorithm for assessing the risk of hydrate plug formation in the pipeline transport oil-water-gas mixtures at low temperatures. The project is a collaboration between physicists, chemists and engineers within the petroleum industry. This paper provided an overview of the project and outlined results obtained as the project entered its third and final year. The main objective of the project has been to understand the inherent mitigation effects of some oils on gas hydrate formation as well as to develop methods of predicting the risk of hydrate plugging. To date, the project has extracted and studied natural inhibiting components (NICs) in oils. Molecular modelling techniques have been used to study hydrate and fluid interfaces in order to estimate the driving force of agglomeration and growth through mechanical surface stress and measurement of surface wave fluctuations. A scheme is also being developed measure ...

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Transient Enhanced Diffusion (TED) of dopants in Si is the consequence of the evolution, upon annealing, of a large supersaturation of Si self-interstitial atoms left after ion bombardment. In the case of amorphizing implants, this supersaturation is located just beneath the c/a interface and evolves through the nucleation and growth of End-Of-Range (EOR) defects. For this reason, the authors discuss here the relation between TED and EOR defects. Modelling of the behavior of these defects upon annealing allows one to understand why and how they affect dopant diffusion. This is possible through the development of the Ostwald ripening theory applied to extrinsic dislocation loops. This theory is shown to be readily able to quantitatively describe the evolution of the defect population (density, size) upon annealing and gives access to the variations of the mean supersaturation of Si self-interstitial atoms between the loops ...

International Nuclear Information System (INIS)

One approach in the design of neutral oxotechnetium complexes is based on the simultaneous substitution of a tridentate dianionic ligand and a monodentate monoanionic coligand on a [Tc(V)O]"+"3 precursor. Following this ''mixed ligand'' concept, a novel "9"9"mTc complex with N,N-bis(2-mercaptoethyl)-N'N'-diethylethylenediamine as ligand and 1-octanethiol as coligand is prepared and evaluated as potential brain radiopharmaceutical. Preparation of the complex at tracer level was accomplished by using "9"9"mTc-glucoheptonate as precursor. The substitution was optimized and a coligand/ligand ratio of 5 was selected. Under this conditions the labeling yield was over 80% and a major product (with radiochemical purity > 80%) was isolated by HPLC methods and used for biological evaluation. Chemical characterization at carrier level was developed using the corresponding rhenium complex as structural model. The Re complex was also prepared by substitution method and ...

CERN Document Server

We study spontaneously generated entanglement (SGE) between two identical multilevel atoms in free space via vacuum-induced radiative coupling. We show that the SGE in two-atom systems may initially increase with time but eventually vanishes in the time scale determined by the excited state lifetime and radiative coupling strength between the two atoms. We demonstrate that a steady-state SGE can be established by incoherently pumping the excited states of the two-atom system. We have shown that an appropriate rate of incoherent pump can help producing optimal SGE. The multilevel systems offer us more chanel to establish entanglement. The system under consideration could be realized in a tight trap or atoms/ions doped in a solid substrate.

International Nuclear Information System (INIS)

The scattering of atoms by a resonance standing light wave is considered under conditions when the lower of two resonance levels is metastable, while the upper level rapidly decays due to mainly spontaneous radiative transitions to the nonresonance levels of an atom. The diffraction scattering regime is studied, when the Rabi frequency is sufficiently high and many diffraction maxima are formed due to scattering. The dynamics of spontaneous radiation of an atom is investigated. It is shown that scattering slows down substantially the radiative decay of the atom. The regions and characteristics of the power and exponential decay are determined. The adiabatic and nonadiabatic scattering regimes are studied. It is shown that the wave packets of atoms in the metastable and resonance excited states narrow down during scattering. A limiting (minimal) size of the wave packets is found, ...

International Nuclear Information System (INIS)

A series of measurements of O_3 yield in nuclear induced O_2 and O_2-SF_6 discharges created by bombardment with energetic particles from the "1"0B(n,#alpha#)"7Li reaction are reported. Continuous irradiation at dose ratios of 10"1"5-10"1"7 eV.cm"-"3.s"-"1 and pulsed irradiation (approx.10 ms FWHM) at a peak dose rate of approx.10"2"0 eV.cm"-"3.s"-"1 were conducted. At the lower dose rates, SF_6 addition generally increased the ozone yield, which at the high dose rates, SF_6 addition decreased the observed ozone concentration. A numerical model was developed and applied to experimental conditions. The steady-state ozone concentration was found to be limited by the reaction O_3"- + O_3 #-># 2O_2 + O_2"-. A simplified analytical model of steady-state conditions was used to predict model sensitivity to various parameters. In addition to dose rate effects, pressure and temperature effect on ozone production were discussed. ...

CERN Document Server

Upcoming high-intensity laser systems will be able to probe the quantum-induced nonlinear regime of electrodynamics. So far unobserved QED phenomena such as the discovery of a nonlinear response of the quantum vacuum to macroscopic electromagnetic fields can become accessible. In addition, such laser systems provide for a flexible tool for investigating fundamental physics. Primary goals consist in verifying so far unobserved QED phenomena. Moreover, strong-field experiments can search for new light but weakly interacting degrees of freedom and are thus complementary to accelerator-driven experiments. I review recent developments in this field, focusing on photon experiments in strong electromagnetic fields. The interaction of particle-physics candidates with photons and external fields can be parameterized by low-energy effective actions and typically predict characteristic optical signatures. I perform first estimates of the accessible new-physics parameter space ...

CERN Document Server

A macroscopic realization of the strange virtual particles is presented. The classical Helmholtz and the quantum mechanical Schr\\"odinger equations are analogous differential equations. Their imaginary solutions are called evanescent modes in the case of elastic and electromagnetic fields. In the case of non-relativistic quantum mechanical fields they are called tunneling solutions. The imaginary solutions of this differential equation point to strange consequences: They are non local, they are not observable, and they described as virtual particles. During the last two decades QED calculations of the imaginary solutions have been experimentally confirmed for phonons, photons, and for electrons. The experimental proofs of the predictions of the non-relativistic quantum mechanics and of the Wigner phase time approach for the elastic, the electromagnetic and the Schr\\"odinger fields will be presented in this article. The results are zero tunneling time and an ...

British Library Electronic Table of Contents (United Kingdom)

Abstract Introduction: Laparoscopic subtotal adrenalectomy (LSA) has emerged as a treatment option in the management of certain adrenal pathologies. After LSA, a satisfactory blood supply to the adrenal remnant is vital to preserve steroid function. The aim of this study was to review the adrenal blood supply with relevance to LSA. Materials and Methods: The adrenal blood supply was examined in three ways: 1) a review of six previous cadaver studies looking at adrenal blood supply; 2) a review of our 164 consecutive laparoscopic adrenalectomies (LAs) (January 1999?January 2009); the details of the main adrenal veins and variants had been prospectively recorded; and 3) dissection of 4 cadaver specimens (macroscopic and histologic examination was performed). Results: The six cadaver studies ...

International Nuclear Information System (INIS)

Shadow effect was used for investigating damage of uranium dioxide monocrystal. The dependence of shadow minimum parameters on fluence of "2"2Ne ions with 172 MeV energy was followed when detecting fission fragments. Ion dose responsible for sufficient microdamage of lattice structure, included into the classification of heavy ion damage effect on monocrystals was determined. The problem of radiation intensity effect on the character of occurred damages was studied. It was established that macroscopic sample failure, caused by generation of considerable mechanical stresses in monocrystal under beam effect could be observed along with microdamages of lattice structure at ion flux density >10"1"2 cm"-"2Xs"-"1.

International Nuclear Information System (INIS)

Contrast agent-enhanced CT scans in nine male patients with histologically proved benign lymphoepithelial lesions of the perotid gland were reviewed. All scans showed cystic-appearing masses with peripheral rim enhancement corresponding to the macroscopic appearance of the lesion. Five patients were seropositive for human immunodeficiency virus (HIV) infection or had infections seen in acquired immunodeficiency syndrome. Three patients were members of high-risk groups. Only one patient had symptoms of the SICCA syndrome. Once a rare cause of parotid gland enlargement, benign lymphoepithelial lesions have recently been seen with increasing frequency in patients with HIV infection. Although the CT appearance is not pathognomic, correlation results of aspiration cytology and with clinical history can lead to a preoperative diagnosis of a benign lymphoepithelial lesion.

British Library Electronic Table of Contents (United Kingdom)

Magnesium fructose-1,6-diphosphate is a novel agent of antimyocardial ischaemia. In the present study, the subchronic toxicity of magnesium fructose-1,6-diphosphate was investigated after 13-week repeated intravenous administration in beagle dogs. The animals received doses of 0, 75, 150 and 300 mg/kg/day (three males and three females for each dose). During the study period, clinical signs, mortality, body weights, food consumption, electrocardiogram, urinalysis, haematology, clinical biochemistry, macroscopic findings, organ weights and histopathology were examined. The administration of magnesium fructose-1,6-diphosphate resulted in increased incidence of clinical signs, including salivation and emesis. These effects were transient and were noted in almost all dogs given 300 mg/kg/day a...

International Nuclear Information System (INIS)

This report is the user's manual of seismic system reliability analysis code SECOM2 (Seismic Core Melt Frequency Evaluation Code Ver.2) developed at the Japan Atomic Energy Research Institute for systems reliability analysis, which is one of the tasks of seismic probabilistic safety assessment (PSA) of nuclear power plants (NPPs). The SECOM2 code has many functions such as: Calculation of component failure probabilities based on the response factor method, Extraction of minimal cut sets (MCSs), Calculation of conditional system failure probabilities for given seismic motion levels at the site of an NPP, Calculation of accident sequence frequencies and the core damage frequency (CDF) with use of the seismic hazard curve, Importance analysis using various indicators, Uncertainty analysis, Calculation of the CDF taking into account the effect of the correlations of responses and capacities of components, and Efficient sensitivity analysis by changing parameters on ...

International Nuclear Information System (INIS)

SMART (System integrated Modular Advanced ReacTor) , is under development at the Korea Atomic Energy Research Institute (KAERI). SMART is an integral type pressurized water reactor which contains a pressurizer, 4 reactor coolant pumps (RCPs), and 8 steam generator cassettes(S/Gs) in a single reactor vessel. This reactor has substantially enhanced its safety with an integral layout of its major components, 4 trains of safety injection system (SIS), and an adoption of 4 trains of passive residual heat removal system (PRHRS) instead of an active auxiliary feedwater system . The thermal power is 330 MWth. During the conceptual design stage, a preliminary PSA was performed. PSA results identified that a steam generator tube rupture (SGTR) is one of the most important initiating events which results in a high core damage frequency. Clear understanding of accident progression with various combinations of the safety systems helps to develop an event tree of SGTR accident ...

International Nuclear Information System (INIS)

The numerical calculation of oscillatory wavefunctions occurring in the theory of electron scattering from positive ions is considered, the aim being to develop methods for evaluating the oscillatory solutions using a logarithmic grid. Thus, the permitted step-size for the solution depends only upon the potential, enabling calculations at different energies to be performed using the same discretisation. Two similar generalisations of the W.K.B. transformation for second order ordinary differential equations are made and applied to the radial Dirac equations. Iterative schemes for the solution of the resulting non-linear amplitude equations are discussed, one for use in the asymptotic region and the other a Newton scheme for continuing the solution closer to the origin. Using these techniques a reliable and efficient program for calculating relativistic scattering phase shifts from ionic potentials has been written. Relativistic Optical Model problems have been ...

International Nuclear Information System (INIS)

A book has been written to introduce the physical aspects of the radiotherapy electron beam by presenting a summary of the developments in this field. The first chapter is a brief introduction to the technology of medical accelerators with emphasis on the electron beam production facilities. Chapter 2 describes the interaction processes at the atomic level once the electron beam enters the medium. Chapter 3 is concerned with the various properties of the electron beam purely from the clinical point of view. The electron beam algorithms and models for distribution calculations are covered in Chapter 4 with inclusion of age diffusion and multiple scattering approaches. The factors affecting the beam distribution in a patient, with inhomogeneities, surface irregularities, backscattering etc. are discussed in Chapter 5. The last two chapters are devoted to electron beam dosimetry including various dosimetric methods, specification and measurement ...

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The availability of new, high-intensity, cold and thermal neutron sources has opened the possibility of performing high-precision fundamental neutron physics experiments, including measurements that study the hadronic weak interaction and standard model test measurements, using neutron decay. The observables in these experiments are usually correlated with the direction of neutron polarization and are often very small (10 8 10 6). Mott-Schwinger scattering of polarized neutrons can produce spin-dependent shifts in beam centroids, which has the potential to produce significant systematic effects for these types of experiments. An accurate calculation of this process for neutral atoms and basic molecules has not been carried out for low neutron energies. In this work, we derive a general expression for the electromagnetic (Mott-Schwinger) contributions to the analyzing power for low-energy neutron scattering. We obtain numerical results for 11 ...

Energy Technology Data Exchange (ETDEWEB)

The masses of the proton-rich nuclides {sup 85,86,87}Mo and {sup 87}Tc have been measured with the Penning trap mass spectrometer SHIPTRAP at GSI. The measured mass excesses of these nuclei deviate from the values of the Atomic Mass Evaluation 2003 by up to 1.6 MeV, indicating a systematic shift of the mass surface in this region compared to previous measurements. A local mass extrapolation based on the new results has been made for the mass range A=80-95. Measured and extrapolated mass values and the derived separation energies have been compared to theoretical mass models. Taking into account the new mass excess values, rp-process network calculations have been performed. Preliminary results show changes in the final abundances for A=86-92 by up to a factor of 30. Results of measurements and calculations are presented, and the issue of a potential Zr-Nb cycle is addressed.

International Nuclear Information System (INIS)

Tarapur Atomic Power Station 3 and 4 is a 540 MWe Pressurized Heavy Water Reactor. It uses 37 - element natural Uranium dioxide (UO_2) fuel pellets encapsulated inside the cylindrical sheath and are welded to the end plate at each end. During an postulated accident in which part of the fuel bundle are exposed to very high temperature (no means of heat removal) and other are at lower temperature (coolant temperature) possibility of failure of end plate weld due of thermal stresses developed by these relative temperature cannot be ruled out. In this report an attempt is made to study behaviour of fuel bundle under different temperature loading. Modelling of 37 element fuel bundle was done in ANSYS FEM. System was analysed for various sets of temperature loading. The system was analysed for plasticity and creep as material nonlinearity. The total strain, creep strain and stress increase as the temperature increases in upper portion of fuel bundle ...

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Monoclonal antibodies (MAbs) 19-9 and 73-3 specific for human colon adenocarcinoma were labelled with a high number of gadolinium atoms. Twenty five DTPA were chelated per MAb, with only slight loss of immunoreactivity. The NMR contrast agent Gd-25 DTPA-MAb 19-9 or 73-3 ((Gd) 17 mumole/kg, (MAb) 60 microM) was injected into nude mice bearing human colon adenocarcinoma (SW948). Tumors were removed 24 hr after injection and T1 was measured in vitro. T1 relaxation time varied according to MAb specificity against tumour targets; T1 decreased 20% for MAb 19-9 and MAb 73-3 with SW948 tumor. Imaging was performed with this model. Very good contrast was obtained 24 hr after Gd-25 DTPA-MAb injection.

International Nuclear Information System (INIS)

The purposes of the pipe rupture studies at the Japan Atomic Energy Research Institute are to perform the model tests on the pipe whip of a pipe-restraints system, to get jet impingement force and blowdown thrust force, and to establish the computational method for the analysis of these phenomena. This paper presents the experimental and analytical results of the pipe whip tests carried out under the PWR LOCA conditions using the test pipe of 4-inch diameter and the U-shaped restraints. In the tests, the gap between the test pipe and the restraints was set nearly constant and the overhang length was 250 mm, 400 mm or 650 mm. The dynamic strains and residual deformations of the test pipe and restraints, and the restraint force were measured to clarify the effects of the overhang length on the pipe whip behaviors of the pipe-restraints system. It was confirmed from the pressure data that the present pipe whip tests were performed under the PWR ...

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Two major modes of CO adsorption on SiO{sub 2}-supported Pd reflect different extents of back-donation, which is, at least in part, controlled by the local electron density at the adsorption site. The fraction of CO in the bridging mode (B) increases and that of the linear mode (L) decreases, with increasing size of the Pd particles, indicating high electron density at Pd atoms in terraces of close-packed crystal faces, in agreement with Smoluchowski's classical model. For samples reduced at 300{degree}C our data points and those of other authors are located on a common curve of B/L vs metal dispersion. Extensive reduction at 600{degree}C results in significantly lower B/L values, attributed to the incipient formation of a palladium silicide. Oxidation followed by reduction at 300{degree}C destroys the silicide, and the B/L value returns to the original curve.

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Iron undergoes a polymorphic phase transformation from alpha phase (bcc) to the epsilon phase (hcp) when compressed to stresses exceeding 13 CPa. Bccause the epsilon phase is denser than the alpha phase, a single shock wave is unstable and breaks up into an elastic wave, a plastic wave, and a phase transition wave. Examination of this structured wave coupled with various phase transformation models has been used to indirectly examine the transition kinetics. Recently, multimillion atom simulations (molecular dynamics) have been used to examine the shock-induced transition in single crystal iron illustrating an orientation dependence of the transition stress, mechanisms, and kinetics. The objective of the current work was to perform plate impact experiments to examine the shock-response of polycrystalline and single crystal iron with nanosecond resolution for impact stresses spanning the {alpha} - {epsilon} transition. The current data reveal an ...

International Nuclear Information System (INIS)

Korea Atomic Energy Research Institute(KAERI) launched a project to develop an integral reactor in 1996. The reactor called as System Integrated Modular Advanced Reactor(SMART) which is a kind of small modular reactors (SMRs). Since the early 1990s, there has been renewed interest in the development and application of small and medium sized integral reactors. 2009 assessment by the IAEA under its Innovative Nuclear Power Reactor and Fuel Cycle (INPRO) program concluded that there could be 96 SMRs in operation around the world by 2030 in its 'high' case, and 43 units in the 'low' case, none of them in the USA. The reason of the increased demand mostly comes from the fact that SMRs are thought to be more suitable for developing countries with small electrical grid capacity, insufficient infrastructure and limited investment capability than developed ones. However, it has disadvantage in the point of scale of economy. So, it should be compared the amount of this ...

International Nuclear Information System (INIS)

The exchange charge model of crystal field theory has been used to analyze systematically the ground state absorption spectra of octahedrally coordinated Ni"2"+ ion in isostructural nickel halide crystals NiCl_2, NiBr_2, and NiI_2. The parameters of the crystal field acting on the Ni"2"+ ion are calculated from the available crystal structure data. The obtained energy level schemes are compared with experimental absorption spectra; a good agreement with experimental data is demonstrated. Dependencies of the crystal field invariants and covalence effects on the type of ligands are considered. It is shown numerically that the overlap effects between Ni"2"+ ion and ligands increase with an increase of the ligands' atomic number resulting in the following order of the degree of covalence: NiI_2>NiBr_2>NiCl_2.

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Modelization of crack propagation and theoretical prediction of rupture are the two main objectives of researchers in stress corrosion cracking. Nevertheless, to reach this aim, the behavior of the passive film which appears spontaneously on the substrate in contact with an environment has to be known. This structural and mechanical characterization is all the more difficult because the number of parameters is important: crystallinity rate, defects concentration, thickness (about a few nanometers), electric field, chemical composition (a lot of oxides are present), peeling layers (atomic structure for example) and some hypothesis can be made about their multi-layer structure, their chemical composition or their epitaxial character... Passive films formed on 316L or 304L stainless steels in different aqueous solutions (in ambient air, in MgCl{sub 2} at 117 deg. C...) have been studied and some important remarks about their mechanical properties ...

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Despite the rapid development of literature pertaining to fundamental (1-4) studies of oxidation catalysis, a general theory of heterogeneous selective oxidation catalysis explaining the selectivity behavior of different metal oxide systems has not yet been developed. Redox mechanisms have been widely invoked in the kinetic and mechanistic descriptions of selective oxidation reactions, suggesting a dynamic behavior of hydrocarbon and oxygen interactions with the catalyst surface. Nevertheless, most of the recent theoretical approaches of this subject matter (5-7) are essentially static in nature. Correlations are made with surface structure on the basis of crystallographic considerations with selectivity being related to the nature, number, bond-strength and nearness of oxygen atoms in the neighborhood of adsorption centers. The effect of the reaction medium on the configuration of the catalyst surface, and thus its influence on the reaction path, are generally not ...

International Nuclear Information System (INIS)

We present and characterize an experimental system in which we achieve the integration of an ultrahigh finesse optical cavity with a Bose-Einstein condensate (BEC). The conceptually novel design of the apparatus for the production of BECs features nested vacuum chambers and an in vacuo magnetic transport configuration. It grants large scale spatial access to the BEC for samples and probes via a modular and exchangeable ''science platform.'' We are able to produce 87Rb condensates of 5x106 atoms and to output couple continuous atom lasers. The cavity is mounted on the science platform on top of a vibration isolation system. The optical cavity works in the strong coupling regime of cavity quantum electrodynamics and serves as a quantum optical detector for single atoms. This system enables us to study atom optics on a single particle level and to further develop the field of quantum ...

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Positron annihilation experiments on Fe-Cu model dilute alloys of nuclear reactor pressure vessel (RPV) steels have been performed after neutron irradiation in JMTR. Nanovoids whose inner surfaces were covered by Cu atoms were clearly observed. The nanovoids transformed to ultrafine Cu precipitates by dissociating their vacancies after annealing at around 400degC. The nanovoids and the ultrafine Cu precipitates are strongly suggested to be responsible for irradiation-induced embrittlement of RPV steels. Effects of Ni, Mn and P addition on the nanovoid and Cu precipitate formations were also studied. The nanovoid formation was enhanced by Ni and P, but suppressed by Mn. The Cu precipitates after annealing around 400degC were almost free from these doping elements and hence were pure Cu in the chemical composition. Furthermore the Fermi surface of the 'embedded' Cu precipitates with a body centered cubic crystal structure was ...

International Nuclear Information System (INIS)

Reduced-Moderation Water reactor (RMWR) is a light water breeder reactor developed by Japan Atomic Energy Research Institute (JAERI). The RMWR comprises tight lattice fuel assemblies with gap clearance of around 1.0 mm to reduce water volume ratio to achieve a high conversion ratio. It is important to estimate the thermal hydraulic safety margin of the tight lattice core of the RMWR. In the present study, the boiling transition (BT) prediction performance of the subchannel analysis code NASCA developed for the current BWR cores was assessed for series of tight lattice critical heat flux (CHF) experiments performed in JAERI. The test section was a 7-rod bundle with rod diameter of 12.3 mm, rod gap of 1.0 mm and heated length of 1.8m. Axial power distribution was flat. With a simple subchannel model, the code overestimates the critical power in the high mass velocity region, although the predicted critical powers in the low mass velocity region ...

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An atom-by-atom understanding of life processes is emerging from a flurry of experiments fueled by synchrotron sources and DNA technology. {copyright} 1995 {ital American} {ital Institute} {ital of} {ital Physics}.

Energy Technology Data Exchange (ETDEWEB)

At least quinary alloys form metallic glass upon cooling below the glass transition temperature at a rate less than 10.sup.3 K/s. Such alloys comprise zirconium and/or hafnium in the range of 45 to 65 atomic percent, titanium and/or niobium in the range of 4 to 7.5 atomic percent, and aluminum and/or zinc in the range of 5 to 15 atomic percent. The balance of the alloy compositions comprise copper, iron, and cobalt and/or nickel. The composition is constrained such that the atomic percentage of iron is less than 10 percent. Further, the ratio of copper to nickel and/or cobalt is in the range of from 1:2 to 2:1. The alloy composition formula is: (Zr,Hf).sub.a (Al,Zn).sub.b (Ti,Nb).sub.c (Cu.sub.x Fe.sub.y (Ni,Co).sub.z).sub.d wherein the constraints upon the formula are: a ranges from 45 to 65 atomic percent, b ranges from 5 to 15 atomic percent, c ranges from 4 ...

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This report includes the issuances received during the specified period from the Commission (CLI), the Atomic Safety and Licensing Appeal Boards (ALAB), the Atomic Safety and Licensing Boards (LBP), the Administrative Law Judge (ALJ), the Directors' Decisions (DD), and the Denials of Petitions for Rulemaking (DPRM).

International Science & Technology Center (ISTC)

Investigation of Interaction of Laser Radiation with Radioactive Deposits on the metal Surface and Creation of Experimental Stand for Development of Laser Technology for Remote Treatment of Materials Contaminated with Radioactive Substances at the Atomic Power Plants

UK PubMed Central (United Kingdom)

We present a software system that computationally reproduces biochemical radioisotope-tracer experiments. It consists of three main components: A mapping database of substrate-product atomic correspondents...Full Text Available

International Nuclear Information System (INIS)

Aug 2010 p. 31-35 Japan Kishioka, Kazuhiko Japan Atomic Industrial Forum,

International Nuclear Information System (INIS)

English 2005 p. 52-59 International Atomic Energy Agency (IAEA) Collier,

International Nuclear Information System (INIS)

This patent describes a radioiodinated benzodiazepine derivative. It comprises a lower alkyl group with 1-4 C-atoms and a radioactive iodine.

International Nuclear Information System (INIS)

Experimental results on study of helium concentration influence on degree of molybdenum radiation hardening for various method of cyclotron doping differing in degree and damage character are presented. It is established that accumulation of helium atoms in molybdenum for simultaneous formation of radiation defects caused by low energetic primary-knocked atoms leads to higher degree of hardening than for high energetic ion irradiation. It is shown that with increase of helium atom concentration the degree of radiation hardening for the same level of damage increases. 4 refs.; 3 figs. (author).

International Nuclear Information System (INIS)

... Power Company, Tokyo (Japan) Ishida, T. Japan Atomic Power Company,

Science.gov (United States)

... US Congress, Joint Committee on Atomic Energy, Development, Use, and Control ofNuclear Energy for the Common Defense and Security and for ...

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We propose a scheme with potential experimental realization to generate 'polarization' entanglement between two atomic ensembles and show one of the applications - a novel secure communication allowing asymptotically key distribution and quasisecure direct communication. The scheme involves laser manipulation of atomic ensembles, adjustable quarter- and half-wave plates, beam splitters, polarizing beam splitters and single-photon detectors, and well fits the status of the current experimental technology.

International Nuclear Information System (INIS)

An apparatus allowing the photoexcitation of barium atomic beam over its whole surface is described. This photoexcitation is achieved by another barium spectrum emitted up steam of the beam by a cathodic out-flow produced at the exit oven. The fluorescence spectrum is studied in detail as well as the influence of different parameters, such as oven temperature, current intensity of the outflow, and excitation depth. A calculation shows how to determine Einstein coefficient, oscillator strengths and atomic lifetimes from our experimental measurements.

International Nuclear Information System (INIS)

A semi-empirical relation which can be used to determine the total attenuation cross sections of samples containing H, C, N and O in the energy range 145-1332 keV has been derived based on the total attenuation cross sections of several sugars, amino acids and fatty acids. The cross sections have been measured by performing transmission experiments in a narrow beam good geometry set-up by employing a high-resolution hyperpure germanium detector at seven energies of biological importance such as 145.4 keV, 279.2 keV, 514 keV, 661.6 keV, 1115.5 keV, 1173.2 keV and 1332.1 keV. The semi-empirical relation can reproduce the experimental values within 1-2%. The total attenuation cross sections of five elements carbon, aluminium, titanium, copper and zirconium measured in the same experimental set-up at the energies mentioned above have been used in a new matrix method to evaluate the effective atomic numbers and the effective electron densities of samples such as ...

Energy Technology Data Exchange (ETDEWEB)

Research highlights: {yields} The use of resonant photoemission in its 'core-hole clock' expression for the study of the dynamical charge transfer across hybrid organic-inorganic interfaces and for the intermolecular charge transfer in the bulk of organic thin films is reviewed. {yields} The electronic coupling to the substrate and the efficiency of charge transport across hybrid interfaces is different for individual electronic subsystems of the molecular adsorbate. {yields} The intermolecular charge transfer in the bulk of discotic liquid crystals occurs on the order of a few femtoseconds and is faster than expected from the macroscopic charge transport characteristics of the material. -- Abstract: The focus of this brief review is the use of resonant photoemission in its 'core-hole clock' expression for the study of two important problems relevant for the field of organic electronics: the dynamical charge transfer across ...

Science.gov (United States)

In the first paper of this series a formal theory of atomic scattering of electrons in the presence of an intense electromagnetic field was given. Cross sections, near the forward direction, between atomic states (modified by the laser) were obtained. However, it was assumed that the atom could not emit spontaneous radiation. In this paper the effect of spontaneous radiation is included, and it is shown that in most cases the measured cross section will be a weighted average of the two different cross sections starting from the two different initial states which are those atomic states resonantly linked by the laser. The Born approximation for the scattering is obtained, and it is shown that for the simplest description of the spontaneous radiation field the effect of the laser on the cross sections is simply to multiply them by a factor which depends upon the laser detuning. (AIP)

British Library Electronic Table of Contents (United Kingdom)

A body-centered cubic (bcc) Mg-12Li-9Al-1Zn (wt.%) alloy was fabricated in air by electrolysis from LiCl-KCl molten salt at 500degreeC. Electrolytic deposition of Li atoms on cathode (Mg-Al-Zn alloy) and diffusion of the Li atoms formed the bcc Mg-Li-Al-Zn alloy with 12wt.% Li and only 0.264wt.% K. Low K concentration in the bcc Mg alloy strip after the electrolysis process resulted from 47% atomic size misfit between K and Mg atoms and low solubility of K in Mg matrix.

Energy Technology Data Exchange (ETDEWEB)

The construction of networks consisting of optically interconnected processing units is a promising way to scale up quantum information processing systems. To store quantum information, single trapped atoms are among the most proven candidates. By placing them in high finesse optical resonators, a bidirectional information exchange between the atoms and photons becomes possible with, in principle, unit efficiency. Such an interface between stationary and ying qubits constitutes a possible node of a future quantum network. The results presented in this thesis demonstrate the prospects of a quantum interface consisting of a single atom trapped within the mode of a high-finesse optical cavity. In a two-step process, we distribute entanglement between the stored atom and two subsequently emitted single photons. The long atom trapping times achieved in the system together with the high ...

International Nuclear Information System (INIS)

An energy analyzer has been constructed and operated in UHV for the purpose of analyzing the energy of neutral atoms scattered from solid surfaces. The analyzer consists of a LiF single crystal located at an angle close to the normal to the sample crystal so that the diffraction pattern obtained by scanning the LiF crystal yields the energy of the scattered atoms. Two designs which have been used are described. The temperature of both sample and analyzer crystal is near 20 K and once cleaned they can be maintained in the state of initial preparation for many weeks. The sample was a (001) Cu surface in this case. Such an energy analyzer can only be used, in most cases, for He atom scattering although Ne atoms could be used if the scattered intensities were adequate. The detector developed in this study is able to detect about 2 x 10"5 atoms/s. The resolution of the spectrometer ...

Energy Technology Data Exchange (ETDEWEB)

The wavefunction of a particle extends into the classically forbidden barrier region of the potential energy surface. The consequence of this partial delocalisation is the phenomenon of quantum tunnelling, an effect which enables a particle to penetrate a potential barrier of magnitude greater than the energy of the particle. The tunnelling probability is an exponential function of the particle mass. The effect is therefore an important contribution to the behaviour of light atoms, in particular the proton. The hydrogen bond has long been appreciated to be an essential component of many biological and chemical systems, and the proton transfer reaction in the hydrogen bond is fundamental to many of these processes. The proton behaviour in the hydrogen bonds of benzoic acid, acetylacetone and calix-4-arene has been studied. A variety of techniques, both experimental and computational, were adopted for the study of the three hydrogen bonded systems. The complementary ...

Energy Technology Data Exchange (ETDEWEB)

The linear/supralinear behaviour of the TL dose response in LiF:Mg,Ti (TLD-100) and its dependence on ionisation density is a fairly unique phenomenon which cannot be explained by conventional atomic 'conduction band/valence band' kinetic models. The Track Interaction Model (TIM) provides the microscopic framework which, when coupled with other appropriate physical mechanisms (spatial localisation of traps and recombination centres, competing centres, variations in the capture cross sections with temperature, etc.) can be used to describe all the dominant features of the TL supralinearity of LiF:Mg,Ti and similar TL systems. The unique feature of the TIM applied to alpha particles is that it is an integral approach with only one free parameter, the average charge carrier migration distance in the luminescence recombination stage. Although the TIM provides a comprehensive description of the mechanisms ...

CERN Document Server

Statistical modelling for social researchers

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Laser optical pumping can be used to produce polarized alkali atom beams or polarized alkali vapor targets. Polarized alkali atom beams can be converted into polarized alkali ion beams, and polarized alkali vapor targets can be used to produce polarized H/sup -/ or /sup 3/He/sup -/ ion beams. In this paper the authors discuss how the polarized alkali atom beams and polarized alkali vapor targets are used to produce polarized ion beams with emphasis on the production of polarized negative ion beams.

Energy Technology Data Exchange (ETDEWEB)

The production of polarized negative ion beams by ''collisional pumping'' is described. Collisional pumping utilizes repeated charge changing collisions in a thick electron-spin-polarized gas or vapor target to form a polarized fast atom beam. The polarized fast atom beam is then partially converted into a polarized negative ion beam in a vapor target. Analysis is presented for a hydrogen beam passing through either a thick polarized H atom target or a thick polarized alkali target. Large polarizations and large currents may be possible.

Energy Technology Data Exchange (ETDEWEB)

Doubly-excited 2s{sup -1}2p{sup -1}3pnp autoionizing resonance series of Ne atom as well as autoionizing resonances in the 2s region of Na and Mg atoms have been studied with monochromatized synchrotron radiation. Use of charge-separated photoion-yield method allowed us to detect these weak resonances in a clarified way in the yield curves of doubly-charged ions. The observed resonance states have been interpreted with the help of MCDF calculations, and the decay processes of these resonance states are discussed briefly.

Energy Technology Data Exchange (ETDEWEB)

Method for determining the concentration of atomic species in gases and solids. Measurement of at least two emission intensities from a species in a plasma containing the species after a sufficient time period has elapsed after the generation of the plasma and during a second time period, permits an instantaneous temperature to be established within the sample. The concentration of the atomic species to be determined is then derived from the known emission intensity of a predetermined concentration of that species in the sample at the measured temperature, a quantity which is measured prior to the determination of the unknown concentration, and the actual measured emission from the unknown species, or by this latter emission and the emission intensity of a species having known concentration within the sample.

International Nuclear Information System (INIS)

The symmetry properties of the Coulomb potential allow for a dynamical spin-1/2 description of any fixed n level of a hydrogenlike atom in a time-dependent sufficiently weak electric and/or magnetic field. An explicit expression for the time dependence of the l,m amplitudes pertaining to a general n level is derived. The derivation follows on purely algebraic operations. Based on the derivation, we give analytical n-independent solutions to established and proposed schemes for driving the atom into a high angular-momentum state.

Energy Technology Data Exchange (ETDEWEB)

The total and differential atomic pair-correlation functions of an icosahedral (quasicrystalline) solid were determined for the first time, directly by the differential anomalous-x-ray-scattering technique using synchrotron radiation. The observed atomic distances involving uranium atoms in icosahedral Pd/sub 58.8/U/sub 20.6/Si/sub 20.6/ suggest the presence of a quasicrystalline sublattice with vertex decoration. The pair distribution functions in the icosahedral and amorphous phases are similar up to the second-nearest neighbors, or up to 6 A-circle.