WorldWideScience

Sample records for united atom simulations

  1. Atomic-level computer simulation

    International Nuclear Information System (INIS)

    Adams, J.B.; Rockett, Angus; Kieffer, John; Xu Wei; Nomura, Miki; Kilian, K.A.; Richards, D.F.; Ramprasad, R.

    1994-01-01

    This paper provides a broad overview of the methods of atomic-level computer simulation. It discusses methods of modelling atomic bonding, and computer simulation methods such as energy minimization, molecular dynamics, Monte Carlo, and lattice Monte Carlo. ((orig.))

  2. Simulating evaporation of surface atoms of thorium-alloyed tungsten in strong electronic fields

    International Nuclear Information System (INIS)

    Bochkanov, P.V.; Mordyuk, V.S.; Ivanov, Yu.I.

    1984-01-01

    By the Monte Carlo method simulating evaporation of surface atoms of thorium - alloyed tungsten in strong electric fields is realized. The strongest evaporation of surface atoms of pure tungsten as compared with thorium-alloyed tungsten in the contentration range of thorium atoms in tungsten matrix (1.5-15%) is shown. The evaporation rate increases with thorium atoms concentration. Determined is in relative units the surface atoms evaporation rate depending on surface temperature and electric field stront

  3. Simulations of atomic-scale sliding friction

    DEFF Research Database (Denmark)

    Sørensen, Mads Reinholdt; Jacobsen, Karsten Wedel; Stoltze, Per

    1996-01-01

    Simulation studies of atomic-scale sliding friction have been performed for a number of tip-surface and surface-surface contacts consisting of copper atoms. Both geometrically very simple tip-surface structures and more realistic interface necks formed by simulated annealing have been studied....... Kinetic friction is observed to be caused by atomic-scale Stick and slip which occurs by nucleation and subsequent motion of dislocations preferably between close-packed {111} planes. Stick and slip seems ro occur in different situations. For single crystalline contacts without grain boundaries...... pinning of atoms near the boundary of the interface and is therefore more easily observed for smaller contacts. Depending on crystal orientation and load, frictional wear can also be seen in the simulations. In particular, for the annealed interface-necks which model contacts created by scanning tunneling...

  4. Simulation and detection of massive Dirac fermions with cold atoms in one-dimensional optical lattice

    Energy Technology Data Exchange (ETDEWEB)

    Yu Yafei, E-mail: yfyuks@hotmail.com [Laboratory of Nanophotonic Functional Materials and Devices, LQIT and SIPSE, South China Normal University, Guangzhou 510006 (China); Shan Chuanjia [Laboratory of Nanophotonic Functional Materials and Devices, LQIT and SIPSE, South China Normal University, Guangzhou 510006 (China); College of Physics and Electronic Science, Hubei Normal University, Huangshi 435002 (China); Mei Feng; Zhang Zhiming [Laboratory of Nanophotonic Functional Materials and Devices, LQIT and SIPSE, South China Normal University, Guangzhou 510006 (China)

    2012-09-15

    We propose a simple but feasible experimental scheme to simulate and detect Dirac fermions with cold atoms trapped in one-dimensional optical lattice. In our scheme, through tuning the laser intensity, the one-dimensional optical lattice can have two sites in each unit cell and the atoms around the low energy behave as massive Dirac fermions. Furthermore, we show that these relativistic quasiparticles can be detected experimentally by using atomic density profile measurements and Bragg scattering.

  5. Atomic Force Microscopy and Real Atomic Resolution. Simple Computer Simulations

    NARCIS (Netherlands)

    Koutsos, V.; Manias, E.; Brinke, G. ten; Hadziioannou, G.

    1994-01-01

    Using a simple computer simulation for AFM imaging in the contact mode, pictures with true and false atomic resolution are demonstrated. The surface probed consists of two f.c.c. (111) planes and an atomic vacancy is introduced in the upper layer. Changing the size of the effective tip and its

  6. Topological approach to separate order from disorder in simulated atomic arrays

    International Nuclear Information System (INIS)

    Borodin, Vladimir A.

    2003-01-01

    Computer simulations involving transitions between ordered (crystalline) and disordered phases in solids are common in material science. Usually, it is of interest to know, which atoms in simulated atomic arrays belong to crystalline phase and which are in 'disordered' state (melt, amorphous pockets, individual point defects, etc.). In this paper we discuss a possible strategy to achieve this knowledge, using only information about simulated atomic positions and applying topological processing of the local atomic environments. The steps in practical realization of this strategy are discussed in more detail

  7. Glove box adaptation, installation and commissioning of an assembled modular type atomic absorption unit with GF atomizer

    International Nuclear Information System (INIS)

    Gupta, Santosh Kumar; Thulasidas, S.K.; Goyal, Neelam; Godbole, S.V.

    2013-09-01

    The report describes glove box adaptation of an in-house developed AAS unit with GF as atomization source for determination of trace metallic elements in Pu bearing samples. In order to replace the old Varian Techtron GF-AAS which was utilized for analysis of Pu bearing samples for the last thirty seven years, and as of late was giving too many practical problems, a new GF-AAS was designed and reassembled. The original compact flame AAS unit available with M/s. Thermo Fisher India Pvt. Ltd, Nashik, was converted into separated modular unit viz. Hollow Cathode Lamp unit, Atomizer unit and Monochromator - Detector - Readout unit. In addition, these modular units were modified with respect to their dimensions so as to enable their use with existing glove box facility developed earlier in 1980 for glove box incorporation. These units were separated from each other at their factory site so as to enable us to incorporate atomizer unit alone in the glove box. Glove box adapted GF-AAS is essential for Radiochemistry Division to provide analytical services to Chemical Quality Control of Pu bearing nuclear and related materials and also as an analytical support to the R and D activities of the Radiochemistry Division, BARC. (author)

  8. Solar-simulator-pumped atomic iodine laser kinetics

    Science.gov (United States)

    Wilson, H. W.; Raju, S.; Shiu, Y. J.

    1983-01-01

    The literature contains broad ranges of disagreement in kinetic data for the atomic iodine laser. A kinetic model of a solar-simulator-pumped iodine laser is used to select those kinetic data consistent with recent laser experiments at the Langley Research Center. Analysis of the solar-simulator-pumped laser experiments resulted in the following estimates of rate coefficients: for alkyl radical (n-C3F7) and atomic iodine (I) recombination, 4.3 x 10 to the 11th power (1.9) + or - cu cm/s; for n-C3F7I stabilized atomic iodine recombination (I + I) 3.7 x 10 to the -32nd power (2.3) + or -1 cm to the 6th power/s; and for molecular iodine (I2) quenching, 3.1 x 10 to the -11th power (1.6) + or - 1 cu cm/s. These rates are consistent with the recent measurements.

  9. Towards Quantum Simulation with Circular Rydberg Atoms

    Directory of Open Access Journals (Sweden)

    T. L. Nguyen

    2018-02-01

    Full Text Available The main objective of quantum simulation is an in-depth understanding of many-body physics, which is important for fundamental issues (quantum phase transitions, transport, … and for the development of innovative materials. Analytic approaches to many-body systems are limited, and the huge size of their Hilbert space makes numerical simulations on classical computers intractable. A quantum simulator avoids these limitations by transcribing the system of interest into another, with the same dynamics but with interaction parameters under control and with experimental access to all relevant observables. Quantum simulation of spin systems is being explored with trapped ions, neutral atoms, and superconducting devices. We propose here a new paradigm for quantum simulation of spin-1/2 arrays, providing unprecedented flexibility and allowing one to explore domains beyond the reach of other platforms. It is based on laser-trapped circular Rydberg atoms. Their long intrinsic lifetimes, combined with the inhibition of their microwave spontaneous emission and their low sensitivity to collisions and photoionization, make trapping lifetimes in the minute range realistic with state-of-the-art techniques. Ultracold defect-free circular atom chains can be prepared by a variant of the evaporative cooling method. This method also leads to the detection of arbitrary spin observables with single-site resolution. The proposed simulator realizes an XXZ spin-1/2 Hamiltonian with nearest-neighbor couplings ranging from a few to tens of kilohertz. All the model parameters can be dynamically tuned at will, making a large range of simulations accessible. The system evolution can be followed over times in the range of seconds, long enough to be relevant for ground-state adiabatic preparation and for the study of thermalization, disorder, or Floquet time crystals. The proposed platform already presents unrivaled features for quantum simulation of regular spin chains. We

  10. Towards Quantum Simulation with Circular Rydberg Atoms

    Science.gov (United States)

    Nguyen, T. L.; Raimond, J. M.; Sayrin, C.; Cortiñas, R.; Cantat-Moltrecht, T.; Assemat, F.; Dotsenko, I.; Gleyzes, S.; Haroche, S.; Roux, G.; Jolicoeur, Th.; Brune, M.

    2018-01-01

    The main objective of quantum simulation is an in-depth understanding of many-body physics, which is important for fundamental issues (quantum phase transitions, transport, …) and for the development of innovative materials. Analytic approaches to many-body systems are limited, and the huge size of their Hilbert space makes numerical simulations on classical computers intractable. A quantum simulator avoids these limitations by transcribing the system of interest into another, with the same dynamics but with interaction parameters under control and with experimental access to all relevant observables. Quantum simulation of spin systems is being explored with trapped ions, neutral atoms, and superconducting devices. We propose here a new paradigm for quantum simulation of spin-1 /2 arrays, providing unprecedented flexibility and allowing one to explore domains beyond the reach of other platforms. It is based on laser-trapped circular Rydberg atoms. Their long intrinsic lifetimes, combined with the inhibition of their microwave spontaneous emission and their low sensitivity to collisions and photoionization, make trapping lifetimes in the minute range realistic with state-of-the-art techniques. Ultracold defect-free circular atom chains can be prepared by a variant of the evaporative cooling method. This method also leads to the detection of arbitrary spin observables with single-site resolution. The proposed simulator realizes an X X Z spin-1 /2 Hamiltonian with nearest-neighbor couplings ranging from a few to tens of kilohertz. All the model parameters can be dynamically tuned at will, making a large range of simulations accessible. The system evolution can be followed over times in the range of seconds, long enough to be relevant for ground-state adiabatic preparation and for the study of thermalization, disorder, or Floquet time crystals. The proposed platform already presents unrivaled features for quantum simulation of regular spin chains. We discuss

  11. ASAS: Computational code for Analysis and Simulation of Atomic Spectra

    Directory of Open Access Journals (Sweden)

    Jhonatha R. dos Santos

    2017-01-01

    Full Text Available The laser isotopic separation process is based on the selective photoionization principle and, because of this, it is necessary to know the absorption spectrum of the desired atom. Computational resource has become indispensable for the planning of experiments and analysis of the acquired data. The ASAS (Analysis and Simulation of Atomic Spectra software presented here is a helpful tool to be used in studies involving atomic spectroscopy. The input for the simulations is friendly and essentially needs a database containing the energy levels and spectral lines of the atoms subjected to be studied.

  12. Atomic Quantum Simulations of Abelian and non-Abelian Gauge Theories

    CERN Multimedia

    CERN. Geneva

    2014-01-01

    Using a Fermi-Bose mixture of ultra-cold atoms in an optical lattice, in a collaboration of atomic and particle physicists, we have constructed a quantum simulator for a U(1) gauge theory coupled to fermionic matter. The construction is based on quantum link models which realize continuous gauge symmetry with discrete quantum variables. At low energies, quantum link models with staggered fermions emerge from a Hubbard-type model which can be quantum simulated. This allows investigations of string breaking as well as the real-time evolution after a quench in gauge theories, which are inaccessible to classical simulation methods. Similarly, using ultracold alkaline-earth atoms in optical lattices, we have constructed a quantum simulator for U(N) and SU(N) lattice gauge theories with fermionic matter based on quantum link models. These systems share qualitative features with QCD, including chiral symmetry breaking and restoration at non-zero temperature or baryon density. Unlike classical simulations, a quantum ...

  13. Molecular dynamic simulation of the atomic structure of aluminum solid–liquid interfaces

    International Nuclear Information System (INIS)

    Men, H; Fan, Z

    2014-01-01

    In this paper, molecular dynamic (MD) simulation was used to investigate the equilibrium atomic arrangement at aluminum solid–liquid (S/L) interfaces with {111}, {110} and {100} orientations. The simulation results reveal that the aluminum S/L interfaces are diffuse for all the orientations, and extend up to 7 atomic layers. Within the diffuse interfaces there exists substantial atomic ordering, which is manifested by atomic layering perpendicular to the interface and in-plane atomic ordering parallel to the interface. Atomic layering can be quantified by the atomic density profile (ρ(z)) while the in-plane atomic ordering can be described by the in-plane ordering parameter (S(z)). The detailed MD simulation suggests that atomic layering at the interface always occurs within 7 atomic layers independent of the interface orientation while the in-plane ordering is highly dependent on the interface orientations, with the {111} interface being less diffuse than the {100} and {110} interfaces. This study demonstrates clearly that the physical origin of the diffuse interface is atomic layering and in-plane atomic ordering at the S/L interfaces. It is suggested that the difference in atomic layering and in-plane ordering at the S/L interface with different orientations is responsible for the observed growth anisotropy. (papers)

  14. Atomic-scale simulations of the mechanical deformation of nanocrystalline metals

    DEFF Research Database (Denmark)

    Schiøtz, Jakob; Vegge, Tejs; Di Tolla, Francesco

    1999-01-01

    that the main deformation mode is sliding in the grain boundaries through a large number of uncorrelated events, where a few atoms (or a few tens of atoms) slide with respect to each other. Little dislocation activity is seen in the grain interiors. The localization of the deformation to the grain boundaries......Nanocrystalline metals, i.e., metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the plastic behavior of nanocrystalline copper. The simulations show...

  15. A dynamical atomic simulation for the Ni-Al Wulff nanoparticle

    International Nuclear Information System (INIS)

    Tang, Jianfeng; Yang, Jianyu

    2013-01-01

    Ni-Al bimetallic nanoparticle structures are studied from a kinetic point of view. The diffusion and growth of Ni (or Al) atoms on Al (or Ni) cores with the Wulff structure are simulated by molecular dynamics and nudged elastic band methods. An analytic embedded atom model is applied to the two metals. The energy barriers of several typical diffusion processes of the adatoms on the nanoparticle surface are calculated. Results show that the incorporation of the Ni atoms into the Al core easily occurs, and the reverse process does not readily proceed. The growth simulations reveal that a better core-shell nanoparticle is obtained when the Al atoms are deposited on the Ni core at lower temperatures, and the deposition of the Ni atoms on the Al core leads to an amorphous surface. - Highlights: • The diffusion barrier of Ni (or Al) on Al (or Ni) Wulff nanoparticle is studied. • Ni atom can diffuse easily into Al core, and Al atom generally segregate on surface. • A core-shell nanoparticle is obtained for the deposition of Al atoms on Ni core. • Amorphous nanoparticle surface is obtained by depositing Ni atoms on Al core

  16. Simulated mixed absorbers and effective atomic numbers for γ ...

    Indian Academy of Sciences (India)

    Keywords. γ-rays; γ attenuation; simulated mixed absorbers; effective atomic ... We have tried to simulate composite (mixed) absorbers ... Experimental method .... puter, Program manual, Centre for Radiation Research, National Bureau of ...

  17. Hybrid statistics-simulations based method for atom-counting from ADF STEM images

    Energy Technology Data Exchange (ETDEWEB)

    De wael, Annelies, E-mail: annelies.dewael@uantwerpen.be [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium); De Backer, Annick [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium); Jones, Lewys; Nellist, Peter D. [Department of Materials, University of Oxford, Parks Road, OX1 3PH Oxford (United Kingdom); Van Aert, Sandra, E-mail: sandra.vanaert@uantwerpen.be [Electron Microscopy for Materials Science (EMAT), University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium)

    2017-06-15

    A hybrid statistics-simulations based method for atom-counting from annular dark field scanning transmission electron microscopy (ADF STEM) images of monotype crystalline nanostructures is presented. Different atom-counting methods already exist for model-like systems. However, the increasing relevance of radiation damage in the study of nanostructures demands a method that allows atom-counting from low dose images with a low signal-to-noise ratio. Therefore, the hybrid method directly includes prior knowledge from image simulations into the existing statistics-based method for atom-counting, and accounts in this manner for possible discrepancies between actual and simulated experimental conditions. It is shown by means of simulations and experiments that this hybrid method outperforms the statistics-based method, especially for low electron doses and small nanoparticles. The analysis of a simulated low dose image of a small nanoparticle suggests that this method allows for far more reliable quantitative analysis of beam-sensitive materials. - Highlights: • A hybrid method for atom-counting from ADF STEM images is introduced. • Image simulations are incorporated into a statistical framework in a reliable manner. • Limits of the existing methods for atom-counting are far exceeded. • Reliable counting results from an experimental low dose image are obtained. • Progress towards reliable quantitative analysis of beam-sensitive materials is made.

  18. Many-body quantum simulation with Rydberg atoms and ions

    International Nuclear Information System (INIS)

    Mueller, M.

    2010-01-01

    This thesis presents my work that is located at the interface between the fields of atomic physics, quantum optics and quantum information. The work was performed at the Institute of Theoretical Physics of the University of Innsbruck and the Institute for Quantum Optics and Quantum Information of the Austrian Academy of Sciences under the supervision of Prof. Peter Zoller. The main topic of this thesis is the investigation of new schemes for quantum simulation of interacting many-body systems. The thesis is divided into three parts, which cover my work on i) chains of trapped Rydberg ions ii) quantum information processing and simulation with Rydberg atoms and iii) quantum simulation with ground state ions. The first part of this thesis is concerned with the study of Rydberg ions trapped in a linear Paul trap. The properties of ionic Rydberg states in the presence of the static and time-dependent electric trapping fields are investigated. First it is analyzed under which conditions laser-excited Rydberg ions can be trapped in a stable configuration. Furthermore, it is shown that strong dipole-dipole interactions among the ions can be achieved by microwave dressing fields. These interactions can give rise to dynamics of Rydberg excitations through the ion crystal, which take place on a nanosecond timescale and can be described by effective spin-models. In addition, it is discussed how to achieve fast two-qubit entangling gates between pairs of Rydberg ions. In the second part of this thesis, novel possibilities of using neutral Rydberg atoms for quantum-information processing and quantum simulation are investigated. A new scheme for a multi-atom quantum gate is proposed and theoretically analyzed. This parallelized gate allows one to entangle a mesoscopic ensemble of atoms with a single control atom in a single step, with high fidelity and on a microsecond time scale. The operation relies on strong and long-ranged interactions between Rydberg atoms triggering a

  19. Coordinated Research Projects of the IAEA Atomic and Molecular Data Unit

    Science.gov (United States)

    Braams, B. J.; Chung, H.-K.

    2011-05-01

    The IAEA Atomic and Molecular Data Unit is dedicated to the provision of databases for atomic, molecular and plasma-material interaction (AM/PMI) data that are relevant for nuclear fusion research. IAEA Coordinated Research Projects (CRPs) are the principal mechanism by which the Unit encourages data evaluation and the production of new data. Ongoing and planned CRPs on AM/PMI data are briefly described here.

  20. Coordinated Research Projects of the IAEA Atomic and Molecular Data Unit

    International Nuclear Information System (INIS)

    Braams, B. J.; Chung, H.-K.

    2011-01-01

    The IAEA Atomic and Molecular Data Unit is dedicated to the provision of databases for atomic, molecular and plasma-material interaction (AM/PMI) data that are relevant for nuclear fusion research. IAEA Coordinated Research Projects (CRPs) are the principal mechanism by which the Unit encourages data evaluation and the production of new data. Ongoing and planned CRPs on AM/PMI data are briefly described here.

  1. Hybrid statistics-simulations based method for atom-counting from ADF STEM images.

    Science.gov (United States)

    De Wael, Annelies; De Backer, Annick; Jones, Lewys; Nellist, Peter D; Van Aert, Sandra

    2017-06-01

    A hybrid statistics-simulations based method for atom-counting from annular dark field scanning transmission electron microscopy (ADF STEM) images of monotype crystalline nanostructures is presented. Different atom-counting methods already exist for model-like systems. However, the increasing relevance of radiation damage in the study of nanostructures demands a method that allows atom-counting from low dose images with a low signal-to-noise ratio. Therefore, the hybrid method directly includes prior knowledge from image simulations into the existing statistics-based method for atom-counting, and accounts in this manner for possible discrepancies between actual and simulated experimental conditions. It is shown by means of simulations and experiments that this hybrid method outperforms the statistics-based method, especially for low electron doses and small nanoparticles. The analysis of a simulated low dose image of a small nanoparticle suggests that this method allows for far more reliable quantitative analysis of beam-sensitive materials. Copyright © 2017 Elsevier B.V. All rights reserved.

  2. High Fidelity Simulation of Primary Atomization in Diesel Engine Sprays

    Science.gov (United States)

    Ivey, Christopher; Bravo, Luis; Kim, Dokyun

    2014-11-01

    A high-fidelity numerical simulation of jet breakup and spray formation from a complex diesel fuel injector at ambient conditions has been performed. A full understanding of the primary atomization process in fuel injection of diesel has not been achieved for several reasons including the difficulties accessing the optically dense region. Due to the recent advances in numerical methods and computing resources, high fidelity simulations of atomizing flows are becoming available to provide new insights of the process. In the present study, an unstructured un-split Volume-of-Fluid (VoF) method coupled to a stochastic Lagrangian spray model is employed to simulate the atomization process. A common rail fuel injector is simulated by using a nozzle geometry available through the Engine Combustion Network. The working conditions correspond to a single orifice (90 μm) JP-8 fueled injector operating at an injection pressure of 90 bar, ambient condition at 29 bar, 300 K filled with 100% nitrogen with Rel = 16,071, Wel = 75,334 setting the spray in the full atomization mode. The experimental dataset from Army Research Lab is used for validation in terms of spray global parameters and local droplet distributions. The quantitative comparison will be presented and discussed. Supported by Oak Ridge Associated Universities and the Army Research Laboratory.

  3. The atomic simulation environment-a Python library for working with atoms.

    Science.gov (United States)

    Hjorth Larsen, Ask; Jørgen Mortensen, Jens; Blomqvist, Jakob; Castelli, Ivano E; Christensen, Rune; Dułak, Marcin; Friis, Jesper; Groves, Michael N; Hammer, Bjørk; Hargus, Cory; Hermes, Eric D; Jennings, Paul C; Bjerre Jensen, Peter; Kermode, James; Kitchin, John R; Leonhard Kolsbjerg, Esben; Kubal, Joseph; Kaasbjerg, Kristen; Lysgaard, Steen; Bergmann Maronsson, Jón; Maxson, Tristan; Olsen, Thomas; Pastewka, Lars; Peterson, Andrew; Rostgaard, Carsten; Schiøtz, Jakob; Schütt, Ole; Strange, Mikkel; Thygesen, Kristian S; Vegge, Tejs; Vilhelmsen, Lasse; Walter, Michael; Zeng, Zhenhua; Jacobsen, Karsten W

    2017-07-12

    The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple 'for-loop' construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.

  4. Molecular dynamics simulation of amplitude modulation atomic force microscopy

    International Nuclear Information System (INIS)

    Hu, Xiaoli; Martini, Ashlie; Egberts, Philip; Dong, Yalin

    2015-01-01

    Molecular dynamics (MD) simulations were used to model amplitude modulation atomic force microscopy (AM-AFM). In this novel simulation, the model AFM tip responds to both tip–substrate interactions and to a sinusoidal excitation signal. The amplitude and phase shift of the tip oscillation observed in the simulation and their variation with tip–sample distance were found to be consistent with previously reported trends from experiments and theory. These simulation results were also fit to an expression enabling estimation of the energy dissipation, which was found to be smaller than that in a corresponding experiment. The difference was analyzed in terms of the effects of tip size and substrate thickness. Development of this model is the first step toward using MD to gain insight into the atomic-scale phenomena that occur during an AM-AFM measurement. (paper)

  5. Accelerating solidification process simulation for large-sized system of liquid metal atoms using GPU with CUDA

    Energy Technology Data Exchange (ETDEWEB)

    Jie, Liang [School of Information Science and Engineering, Hunan University, Changshang, 410082 (China); Li, KenLi, E-mail: lkl@hnu.edu.cn [School of Information Science and Engineering, Hunan University, Changshang, 410082 (China); National Supercomputing Center in Changsha, 410082 (China); Shi, Lin [School of Information Science and Engineering, Hunan University, Changshang, 410082 (China); Liu, RangSu [School of Physics and Micro Electronic, Hunan University, Changshang, 410082 (China); Mei, Jing [School of Information Science and Engineering, Hunan University, Changshang, 410082 (China)

    2014-01-15

    Molecular dynamics simulation is a powerful tool to simulate and analyze complex physical processes and phenomena at atomic characteristic for predicting the natural time-evolution of a system of atoms. Precise simulation of physical processes has strong requirements both in the simulation size and computing timescale. Therefore, finding available computing resources is crucial to accelerate computation. However, a tremendous computational resource (GPGPU) are recently being utilized for general purpose computing due to its high performance of floating-point arithmetic operation, wide memory bandwidth and enhanced programmability. As for the most time-consuming component in MD simulation calculation during the case of studying liquid metal solidification processes, this paper presents a fine-grained spatial decomposition method to accelerate the computation of update of neighbor lists and interaction force calculation by take advantage of modern graphics processors units (GPU), enlarging the scale of the simulation system to a simulation system involving 10 000 000 atoms. In addition, a number of evaluations and tests, ranging from executions on different precision enabled-CUDA versions, over various types of GPU (NVIDIA 480GTX, 580GTX and M2050) to CPU clusters with different number of CPU cores are discussed. The experimental results demonstrate that GPU-based calculations are typically 9∼11 times faster than the corresponding sequential execution and approximately 1.5∼2 times faster than 16 CPU cores clusters implementations. On the basis of the simulated results, the comparisons between the theoretical results and the experimental ones are executed, and the good agreement between the two and more complete and larger cluster structures in the actual macroscopic materials are observed. Moreover, different nucleation and evolution mechanism of nano-clusters and nano-crystals formed in the processes of metal solidification is observed with large

  6. Numerical simulation study for atomic-resolution x-ray fluorescence holography

    International Nuclear Information System (INIS)

    Xie Honglan; Gao Hongyi; Chen Jianwen; Xiong Shisheng; Xu Zhizhan; Wang Junyue; Zhu Peiping; Xian Dingchang

    2003-01-01

    Based on the principle of x-ray fluorescence holography, an iron single crystal model of a body-centred cubic lattice is numerically simulated. From the fluorescence hologram produced numerically, the Fe atomic images were reconstructed. The atomic images of the (001), (100), (010) crystallographic planes were consistent with the corresponding atomic positions of the model. The result indicates that one can obtain internal structure images of single crystals at atomic-resolution by using x-ray fluorescence holography

  7. Trapping hydrogen atoms from a neon-gas matrix: a theoretical simulation.

    Science.gov (United States)

    Bovino, S; Zhang, P; Kharchenko, V; Dalgarno, A

    2009-08-07

    Hydrogen is of critical importance in atomic and molecular physics and the development of a simple and efficient technique for trapping cold and ultracold hydrogen atoms would be a significant advance. In this study we simulate a recently proposed trap-loading mechanism for trapping hydrogen atoms released from a neon matrix. Accurate ab initio quantum calculations are reported of the neon-hydrogen interaction potential and the energy- and angular-dependent elastic scattering cross sections that control the energy transfer of initially cold atoms are obtained. They are then used to construct the Boltzmann kinetic equation, describing the energy relaxation process. Numerical solutions of the Boltzmann equation predict the time evolution of the hydrogen energy distribution function. Based on the simulations we discuss the prospects of the technique.

  8. Ultracold atoms in optical lattices simulating quantum many-body systems

    CERN Document Server

    Lewenstein, Maciej; Ahufinger, Verònica

    2012-01-01

    Quantum computers, though not yet available on the market, will revolutionize the future of information processing. Quantum computers for special purposes like quantum simulators are already within reach. The physics of ultracold atoms, ions and molecules offer unprecedented possibilities of control of quantum many body systems and novel possibilities of applications to quantum information processing and quantum metrology. Particularly fascinating is the possibility of usingultracold atoms in lattices to simulate condensed matter or even high energy physics.This book provides a complete and co

  9. Efficient molecular dynamics simulations with many-body potentials on graphics processing units

    Science.gov (United States)

    Fan, Zheyong; Chen, Wei; Vierimaa, Ville; Harju, Ari

    2017-09-01

    Graphics processing units have been extensively used to accelerate classical molecular dynamics simulations. However, there is much less progress on the acceleration of force evaluations for many-body potentials compared to pairwise ones. In the conventional force evaluation algorithm for many-body potentials, the force, virial stress, and heat current for a given atom are accumulated within different loops, which could result in write conflict between different threads in a CUDA kernel. In this work, we provide a new force evaluation algorithm, which is based on an explicit pairwise force expression for many-body potentials derived recently (Fan et al., 2015). In our algorithm, the force, virial stress, and heat current for a given atom can be accumulated within a single thread and is free of write conflicts. We discuss the formulations and algorithms and evaluate their performance. A new open-source code, GPUMD, is developed based on the proposed formulations. For the Tersoff many-body potential, the double precision performance of GPUMD using a Tesla K40 card is equivalent to that of the LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) molecular dynamics code running with about 100 CPU cores (Intel Xeon CPU X5670 @ 2.93 GHz).

  10. Classical-trajectory simulation of accelerating neutral atoms with polarized intense laser pulses

    Science.gov (United States)

    Xia, Q. Z.; Fu, L. B.; Liu, J.

    2013-03-01

    In the present paper, we perform the classical trajectory Monte Carlo simulation of the complex dynamics of accelerating neutral atoms with linearly or circularly polarized intense laser pulses. Our simulations involve the ion motion as well as the tunneling ionization and the scattering dynamics of valence electron in the combined Coulomb and electromagnetic fields, for both helium (He) and magnesium (Mg). We show that for He atoms, only linearly polarized lasers can effectively accelerate the atoms, while for Mg atoms, we find that both linearly and circularly polarized lasers can successively accelerate the atoms. The underlying mechanism is discussed and the subcycle dynamics of accelerating trajectories is investigated. We have compared our theoretical results with a recent experiment [Eichmann Nature (London)NATUAS0028-083610.1038/nature08481 461, 1261 (2009)].

  11. Microsecond atomic-scale molecular dynamics simulations of polyimides

    NARCIS (Netherlands)

    Lyulin, S.V.; Gurtovenko, A.A.; Larin, S.V.; Nazarychev, V.M.; Lyulin, A.V.

    2013-01-01

    We employ microsecond atomic-scale molecular dynamics simulations to get insight into the structural and thermal properties of heat-resistant bulk polyimides. As electrostatic interactions are essential for the polyimides considered, we propose a two-step equilibration protocol that includes long

  12. Multibillion-atom Molecular Dynamics Simulations of Plasticity, Spall, and Ejecta

    Science.gov (United States)

    Germann, Timothy C.

    2007-06-01

    Modern supercomputing platforms, such as the IBM BlueGene/L at Lawrence Livermore National Laboratory and the Roadrunner hybrid supercomputer being built at Los Alamos National Laboratory, are enabling large-scale classical molecular dynamics simulations of phenomena that were unthinkable just a few years ago. Using either the embedded atom method (EAM) description of simple (close-packed) metals, or modified EAM (MEAM) models of more complex solids and alloys with mixed covalent and metallic character, simulations containing billions to trillions of atoms are now practical, reaching volumes in excess of a cubic micron. In order to obtain any new physical insights, however, it is equally important that the analysis of such systems be tractable. This is in fact possible, in large part due to our highly efficient parallel visualization code, which enables the rendering of atomic spheres, Eulerian cells, and other geometric objects in a matter of minutes, even for tens of thousands of processors and billions of atoms. After briefly describing the BlueGene/L and Roadrunner architectures, and the code optimization strategies that were employed, results obtained thus far on BlueGene/L will be reviewed, including: (1) shock compression and release of a defective EAM Cu sample, illustrating the plastic deformation accompanying void collapse as well as the subsequent void growth and linkup upon release; (2) solid-solid martensitic phase transition in shock-compressed MEAM Ga; and (3) Rayleigh-Taylor fluid instability modeled using large-scale direct simulation Monte Carlo (DSMC) simulations. I will also describe our initial experiences utilizing Cell Broadband Engine processors (developed for the Sony PlayStation 3), and planned simulation studies of ejecta and spall failure in polycrystalline metals that will be carried out when the full Petaflop Opteron/Cell Roadrunner supercomputer is assembled in mid-2008.

  13. A heated vapor cell unit for dichroic atomic vapor laser lock in atomic rubidium.

    Science.gov (United States)

    McCarron, Daniel J; Hughes, Ifan G; Tierney, Patrick; Cornish, Simon L

    2007-09-01

    The design and performance of a compact heated vapor cell unit for realizing a dichroic atomic vapor laser lock (DAVLL) for the D(2) transitions in atomic rubidium is described. A 5 cm long vapor cell is placed in a double-solenoid arrangement to produce the required magnetic field; the heat from the solenoid is used to increase the vapor pressure and correspondingly the DAVLL signal. We have characterized experimentally the dependence of important features of the DAVLL signal on magnetic field and cell temperature. For the weaker transitions both the amplitude and gradient of the signal are increased by an order of magnitude.

  14. A heated vapor cell unit for dichroic atomic vapor laser lock in atomic rubidium

    International Nuclear Information System (INIS)

    McCarron, Daniel J.; Hughes, Ifan G.; Tierney, Patrick; Cornish, Simon L.

    2007-01-01

    The design and performance of a compact heated vapor cell unit for realizing a dichroic atomic vapor laser lock (DAVLL) for the D 2 transitions in atomic rubidium is described. A 5 cm long vapor cell is placed in a double-solenoid arrangement to produce the required magnetic field; the heat from the solenoid is used to increase the vapor pressure and correspondingly the DAVLL signal. We have characterized experimentally the dependence of important features of the DAVLL signal on magnetic field and cell temperature. For the weaker transitions both the amplitude and gradient of the signal are increased by an order of magnitude

  15. High-Fidelity Simulations of Electrically-Charged Atomizing Diesel-Type Jets

    Science.gov (United States)

    Gaillard, Benoit; Owkes, Mark; van Poppel, Bret

    2015-11-01

    Combustion of liquid fuels accounts for over a third of the energy usage today. Improving efficiency of combustion systems is critical to meet the energy needs while limiting environmental impacts. Additionally, a shift away from traditional fossil fuels to bio-derived alternatives requires fuel injection systems that can atomize fuels with a wide range of properties. In this work, the potential benefits of electrically-charged atomization is investigated using numerical simulations. Particularly, the electrostatic forces on the hydrodynamic jet are quantified and the impact of the forces is analyzed by comparing simulations of Diesel-type jets at realistic flow conditions. The simulations are performed using a state-of-the-art numerical framework that globally conserves mass, momentum, and the electric charge density even at the gas-liquid interface where discontinuities exist.

  16. Dislocations and elementary processes of plasticity in FCC metals: atomic scale simulations

    International Nuclear Information System (INIS)

    Rodney, D.

    2000-01-01

    We present atomic-scale simulations of two elementary processes of FCC crystal plasticity. The first study consists in the simulation by molecular dynamics, in a nickel crystal, of the interactions between an edge dislocation and glissile interstitial loops of the type that form under irradiation in displacement cascades. The simulations show various atomic-scale interaction processes leading to the absorption and drag of the loops by the dislocation. These reactions certainly contribute to the formation of the 'clear bands' observed in deformed irradiated materials. The simulations also allow to study quantitatively the role of the glissile loops in irradiation hardening. In particular, dislocation unpinning stresses for certain pinning mechanisms are evaluated from the simulations. The second study consists first in the generalization in three dimensions of the quasi-continuum method (QCM), a multi-scale simulation method which couples atomistic techniques and the finite element method. In the QCM, regions close to dislocation cores are simulated at the atomic-scale while the rest of the crystal is simulated with a lower resolution by means of a discretization of the displacement fields using the finite element method. The QCM is then tested on the simulation of the formation and breaking of dislocation junctions in an aluminum crystal. Comparison of the simulations with an elastic model of dislocation junctions shows that the structure and strength of the junctions are dominated by elastic line tension effects, as is assumed in classical theories. (author)

  17. The Scales of Time, Length, Mass, Energy, and Other Fundamental Physical Quantities in the Atomic World and the Use of Atomic Units in Quantum Mechanical Calculations

    Science.gov (United States)

    Teo, Boon K.; Li, Wai-Kee

    2011-01-01

    This article is divided into two parts. In the first part, the atomic unit (au) system is introduced and the scales of time, space (length), and speed, as well as those of mass and energy, in the atomic world are discussed. In the second part, the utility of atomic units in quantum mechanical and spectroscopic calculations is illustrated with…

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

    International Nuclear Information System (INIS)

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

    1982-01-01

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

  19. The EAGLE simulations: atomic hydrogen associated with galaxies

    NARCIS (Netherlands)

    Crain, Robert A.; Bahé, Yannick M.; Lagos, Claudia del P.; Rahmati, Alireza; Schaye, Joop; McCarthy, Ian G.; Marasco, Antonino; Bower, Richard G.; Schaller, Matthieu; Theuns, Tom; van der Hulst, Thijs

    2017-01-01

    We examine the properties of atomic hydrogen (H I) associated with galaxies in the Evolution and Assembly of GaLaxies and their Environments (EAGLE) simulations of galaxy formation. EAGLE's feedback parameters were calibrated to reproduce the stellar mass function and galaxy sizes at z = 0.1, and we

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

    International Nuclear Information System (INIS)

    Molisch, A.F.

    1994-06-01

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

  1. A heated vapor cell unit for DAVLL in atomic rubidium

    OpenAIRE

    McCarron, Daniel J.; Hughes, Ifan G.; Tierney, Patrick; Cornish, Simon L.

    2007-01-01

    The design and performance of a compact heated vapor cell unit for realizing a dichroic atomic vapor laser lock (DAVLL) for the D2 transitions in atomic rubidium is described. A 5 cm-long vapor cell is placed in a double-solenoid arrangement to produce the required magnetic field; the heat from the solenoid is used to increase the vapor pressure and correspondingly the DAVLL signal. We have characterized experimentally the dependence of important features of the DAVLL signal on magnetic field...

  2. Epidemiological studies of employees of the United Kingdom Atomic Energy Authority

    International Nuclear Information System (INIS)

    Fraser, P.; Beral, V.; Booth, M.; Inskip, H.; Carpenter, L.

    1987-01-01

    The Epidemiological Monitoring Unit at the London School of Hygiene and Tropical Medicine is carrying out several epidemiological studies of employees of the United Kingdom Atomic Energy Authority (UKAEA) in which mortality is being investigated in relation to radiation exposure. This paper summarises the results obtained so far and describes briefly studies currently in progress. (author)

  3. Investigation on single carbon atom transporting through the single-walled carbon nanotube by MD simulation

    International Nuclear Information System (INIS)

    Ding Yinfeng; Zhang Zhibin; Ke Xuezhi; Zhu Zhiyuan; Zhu Dezhang; Wang Zhenxia; Xu Hongjie

    2005-01-01

    The single carbon atom transporting through the single-walled carbon nanotube has been studied by molecular-dynamics (MD) simulation. We got different trajectories of the carbon atom by changing the input parameters. The simulation results indicate that the single carbon atom with low energy can transport through the carbon nanotube under some input conditions and result in different trajectories being straight line or 'rosette' or circular. (authors)

  4. Recent developments at the atomic and molecular data unit of the International Atomic Energy Agency

    International Nuclear Information System (INIS)

    Clark, R.E.H.; )

    2002-01-01

    The Atomic and Molecular (A+M) Data Unit of the IAEA main purpose is to establish and maintain databases in support of nuclear fusion energy research. This encompasses a very large number of processes in atomic, molecular, and plasma - material interaction physics. Recent improvements and additions to these databases are presented. A prototype search engine, which searches five different sites for radiative data and two sites for electron impact excitation and ionization data is introduced. It is available at the IAEA, Weizmann Institute and GAPHYOR web sites. Data on erosion materials produced by the Co-ordinated research project (CRP) 'Plasma-interaction induced erosion of fusion reactor materials' was evaluated, fitted to physically realistic forms for angle and energy dependence and the resulting fits were added to the online electronic database. In a CRP on radiative power losses in plasmas, many lenghtly modelling calculations were carried out. In addition to providing the calculated radiated power, effective ionisation and recombination rate coefficients were derived. These data were stored along with the populations of the ion stages as well as the total radiation from each ion stage. Thus, it is possible to use these data to interpolate in temperature and electron density to obtain the radiated power at an arbitrary temperature and density. A preliminary version of a new interface to the bibliographic database at the A+M Data unit was developed, it allows the user to search by author and/or keyword. The resulting references are displayed along with a link to the home page of the journal where possible. A code for calculation electron impact excitation cross sections using the so-called 'average approximation' and a version of the Hartree-Fock atomic structure code were installed in the unit and can be run through an interface at the web page. (nevyjel)

  5. High Fidelity Simulation of Atomization in Diesel Engine Sprays

    Science.gov (United States)

    2015-09-01

    state Figure 5. Q criterion isosurface colored by streamwise velocity in the diesel spray injector as viewed from the nozzle exit. Figure 6. U contour...fidelity simulation approach was adopted to study the atom- ization physics of a diesel injector with detailed nozzle internal geometry. The nozzle flow...26; Stanford, CA 14. ABSTRACT A high fidelity numerical simulation of jet breakup and spray formation from a complex diesel fuel injector has been

  6. Optimization of atomic beam sources for polarization experiments

    Energy Technology Data Exchange (ETDEWEB)

    Gaisser, Martin; Nass, Alexander; Stroeher, Hans [IKP, Forschungszentrum Juelich (Germany)

    2013-07-01

    For experiments with spin-polarized protons and neutrons a dense target is required. In current atomic beam sources an atomic hydrogen or deuterium beam is expanded through a cold nozzle and a system of sextupole magnets and RF-transition units selects a certain hyperfine state. The achievable flux seems to be limited to about 10{sup 17} particles per second with a high nuclear polarization. A lot of experimental and theoretical effort has been undertaken to understand all effects and to increase the flux. However, improvements have remained marginal. Now, a Monte Carlo simulation based on the DSMC part of the open source C++ library OpenFOAM is set up in order to get a better understanding of the flow and to optimize the various elements. It is intended to include important effects like deflection from magnetic fields, recombination on the walls and spin exchange collisions in the simulation and make quantitative predictions of changes in the experimental setup. The goal is to get a tool that helps to further increase the output of an atomic beam source. So far, a new binary collision model, magnetic fields, RF-transition units and a tool to measure the collision age are included. The next step will be to couple the whole simulation with an optimization algorithm implementing Adaptive Simulated Annealing (ASA) in order to automatically optimize the atomic beam source.

  7. Theoretical investigation of the (e,2e) simulation of photoelectron spectroscopy of polarized atoms

    International Nuclear Information System (INIS)

    Cherepkov, N.A.; Kuznetsov, V.V.

    1992-01-01

    It is shown that the (e, 2e) simulation of the photionization process can be used to perform the complete quantum-mechanical experiment provided the target atoms are polarized. The experimental technique developed earlier for simulation of the photoelectron angular distribution measurements can be used to obtain three additional parameters in the case of polarized atoms. (Author)

  8. Simulation of motor unit recruitment and microvascular unit perfusion: spatial considerations.

    Science.gov (United States)

    Fuglevand, A J; Segal, S S

    1997-10-01

    Muscle fiber activity is the principal stimulus for increasing capillary perfusion during exercise. The control elements of perfusion, i.e., microvascular units (MVUs), supply clusters of muscle fibers, whereas the control elements of contraction, i.e., motor units, are composed of fibers widely scattered throughout muscle. The purpose of this study was to examine how the discordant spatial domains of MVUs and motor units could influence the proportion of open capillaries (designated as perfusion) throughout a muscle cross section. A computer model simulated the locations of perfused MVUs in response to the activation of up to 100 motor units in a muscle with 40,000 fibers and a cross-sectional area of 100 mm2. The simulation increased contraction intensity by progressive recruitment of motor units. For each step of motor unit recruitment, the percentage of active fibers and the number of perfused MVUs were determined for several conditions: 1) motor unit fibers widely dispersed and motor unit territories randomly located (which approximates healthy human muscle), 2) regionalized motor unit territories, 3) reversed recruitment order of motor units, 4) densely clustered motor unit fibers, and 5) increased size but decreased number of motor units. The simulations indicated that the widespread dispersion of motor unit fibers facilitates complete capillary (MVU) perfusion of muscle at low levels of activity. The efficacy by which muscle fiber activity induced perfusion was reduced 7- to 14-fold under conditions that decreased the dispersion of active fibers, increased the size of motor units, or reversed the sequence of motor unit recruitment. Such conditions are similar to those that arise in neuromuscular disorders, with aging, or during electrical stimulation of muscle, respectively.

  9. Multimillion atom simulations of dynamics of oxidation of an aluminum nanoparticle and nanoindentation on ceramics.

    Science.gov (United States)

    Vashishta, Priya; Kalia, Rajiv K; Nakano, Aiichiro

    2006-03-02

    We have developed a first-principles-based hierarchical simulation framework, which seamlessly integrates (1) a quantum mechanical description based on the density functional theory (DFT), (2) multilevel molecular dynamics (MD) simulations based on a reactive force field (ReaxFF) that describes chemical reactions and polarization, a nonreactive force field that employs dynamic atomic charges, and an effective force field (EFF), and (3) an atomistically informed continuum model to reach macroscopic length scales. For scalable hierarchical simulations, we have developed parallel linear-scaling algorithms for (1) DFT calculation based on a divide-and-conquer algorithm on adaptive multigrids, (2) chemically reactive MD based on a fast ReaxFF (F-ReaxFF) algorithm, and (3) EFF-MD based on a space-time multiresolution MD (MRMD) algorithm. On 1920 Intel Itanium2 processors, we have demonstrated 1.4 million atom (0.12 trillion grid points) DFT, 0.56 billion atom F-ReaxFF, and 18.9 billion atom MRMD calculations, with parallel efficiency as high as 0.953. Through the use of these algorithms, multimillion atom MD simulations have been performed to study the oxidation of an aluminum nanoparticle. Structural and dynamic correlations in the oxide region are calculated as well as the evolution of charges, surface oxide thickness, diffusivities of atoms, and local stresses. In the microcanonical ensemble, the oxidizing reaction becomes explosive in both molecular and atomic oxygen environments, due to the enormous energy release associated with Al-O bonding. In the canonical ensemble, an amorphous oxide layer of a thickness of approximately 40 angstroms is formed after 466 ps, in good agreement with experiments. Simulations have been performed to study nanoindentation on crystalline, amorphous, and nanocrystalline silicon nitride and silicon carbide. Simulation on nanocrystalline silicon carbide reveals unusual deformation mechanisms in brittle nanophase materials, due to

  10. pH in atomic scale simulations of electrochemical interfaces

    DEFF Research Database (Denmark)

    Rossmeisl, Jan; Chan, Karen; Ahmed, Rizwan

    2013-01-01

    Electrochemical reaction rates can strongly depend on pH, and there is increasing interest in electrocatalysis in alkaline solution. To date, no method has been devised to address pH in atomic scale simulations. We present a simple method to determine the atomic structure of the metal......|solution interface at a given pH and electrode potential. Using Pt(111)|water as an example, we show the effect of pH on the interfacial structure, and discuss its impact on reaction energies and barriers. This method paves the way for ab initio studies of pH effects on the structure and electrocatalytic activity...

  11. Computer Simulation of Atoms Nuclei Structure Using Information Coefficients of Proportionality

    OpenAIRE

    Labushev, Mikhail M.

    2012-01-01

    The latest research of the proportionality of atomic weights of chemical elements made it possible to obtain 3 x 3 matrices for the calculation of information coefficients of proportionality Ip that can be used for 3D modeling of the structure of atom nucleus. The results of computer simulation show high potential of nucleus structure research for the characterization of their chemical and physical properties.

  12. Atom probe tomography simulations and density functional theory calculations of bonding energies in Cu3Au

    KAUST Repository

    Boll, Torben

    2012-10-01

    In this article the Cu-Au binding energy in Cu3Au is determined by comparing experimental atom probe tomography (APT) results to simulations. The resulting bonding energy is supported by density functional theory calculations. The APT simulations are based on the Müller-Schottky equation, which is modified to include different atomic neighborhoods and their characteristic bonds. The local environment is considered up to the fifth next nearest neighbors. To compare the experimental with simulated APT data, the AtomVicinity algorithm, which provides statistical information about the positions of the neighboring atoms, is applied. The quality of this information is influenced by the field evaporation behavior of the different species, which is connected to the bonding energies. © Microscopy Society of America 2012.

  13. Simulation of a 3D MOT-Optical Molasses Hybrid for Potassium-41 Atoms

    Science.gov (United States)

    Peterson, W. A.; Wrubel, Jonathan

    2017-04-01

    We report a design and numerical model for a 3D magneto-optical trap (MOT)-optical molasses hybrid for potassium-41 atoms. In this arrangement, the usual quadrupole magnetic field is replaced by an octupole field. The octupole field has a central region of very low magnetic field where our simulations show that the atoms experience an optical molasses, resulting in sub-doppler cooling not possible in a quadrupole MOT. The simulations also show that the presence of the magneto-optical trapping force at the edge of the cooling beams provides a restoring force which cycles atoms through the molasses region. We plan to use this hybrid trap to directly load a far off-resonance optical dipole trap. Because the atoms are recycled for multiple passes through the molasses, we expect a higher phase-space density of atoms loaded into the dipole trap. Similar hybrid cooling schemes should be relevant for lithium-6 and lithium-7, which also have poorly resolved D2 hyperfine structure. Research Corporation for Science Advancement, Cottrell College Science Award.

  14. Recent Data Generation Activities at the Atomic and Molecular Data Unit of the IAEA

    International Nuclear Information System (INIS)

    Clark, R.E.H.; Humbert, D.

    2005-01-01

    The main data generation mechanism of the Atomic and Molecular (A+M) Data Unit of the IAEA is the Co-ordinated Research Project (CRP). The International Fusion Research Council Subcommittee on Atomic and Molecular Data for Fusion recommends topics for new CRPs to be initiated by the A+M Unit. A typical CRP has a lifetime of three to five years. At the start of the CRP a Research Co-ordination Meeting (RCM) is held with the purpose of formulating a detailed work plan. At later RCMs progress on these work plans is reported and the studies debated and expanded. At the conclusion of the CRP the results are compiled in a volume of the journal Atomic and Plasma-Material Interaction Data for Fusion. Numerical results are also added to the electronic database as appropriate. Normally the Unit has three to four active CRPs, and also holds Technical Meetings and invites individual Consultants to IAEA Headquarters, Vienna for specific tasks. Such activities can result in providing advice on a particular topic, on data for a particular process, or a new capability to be made widely available. Recently, consultants to the Unit have provided extensive additions to the Unit databases, as well as interfaces to run several calculational tools through the Internet. Specific examples will be presented

  15. Computer simulation of local atomic displacements in alloys. Application to Guinier-Preston zones in Al-Cu

    International Nuclear Information System (INIS)

    Kyobu, J.; Murata, Y.; Morinaga, M.

    1994-01-01

    A new computer program has been developed for the simulation of local atomic displacements in alloys with face-centered-cubic and body-centered-cubic lattices. The combined use of this program with the Gehlen-Cohen program for the simulation of chemical short-range order completely describes atomic fluctuations in alloys. The method has been applied to the structural simulation of Guinier-Preston (GP) zones in an Al-Cu alloy, using the experimental data of Matsubara and Cohen. Characteristic displacements of atoms have been observed around the GP zones and new structural models including local displacements have been proposed for a single-layer zone and several multilayer zones. (orig.)

  16. Atomic-Scale Simulations of Cascade Overlap and Damage Evolution in Silicon Carbide

    International Nuclear Information System (INIS)

    Gao, Fei; Weber, William J.

    2003-01-01

    In a previous computer simulation experiment, the accumulation of damage in SiC from the overlap of 10 keV Si displacement cascades at 200 K was investigated, and the damage states produced following each cascade were archived for further analysis. In the present study, interstitial clustering, system energy, and volume changes are investigated as the damage states evolve due to cascade overlap. An amorphous state is achieved at a damage energy density of 27.5 eV/atom (0.28 displacements per atom). At low dose levels, most defects are produced as isolated Frenkel pairs, with a small number of defect clusters involving only 4 to 6 atoms; however, after the overlap of 5 cascades (0.0125 displacements per atom), the size and number of interstitial clusters increases with increasing dose. The average energy per atom increases linearly with increasing short-range (or chemical) disorder. The volume change exhibits two regimes of linear dependence on system energy and increases more rapidly with dose than either the energy or the disorder, which indicate a significant contribution to swelling of isolated interstitials and anti-site defects. The saturation volume change for the cascade-amorphized state in these simulations is 8.2%, which is in reasonable agreement with the experimental value of 10.8% in neutron-irradiated SiC

  17. ANTICOOL: Simulating positron cooling and annihilation in atomic gases

    Science.gov (United States)

    Green, D. G.

    2018-03-01

    The Fortran program ANTICOOL, developed to simulate positron cooling and annihilation in atomic gases for positron energies below the positronium-formation threshold, is presented. Given positron-atom elastic scattering phase shifts, normalised annihilation rates Zeff, and γ spectra as a function of momentum k, ANTICOOL enables the calculation of the positron momentum distribution f(k , t) as a function of time t, the time-varying normalised annihilation rate Z¯eff(t) , the lifetime spectrum and time-varying annihilation γ spectra. The capability and functionality of the program is demonstrated via a tutorial-style example for positron cooling and annihilation in room temperature helium gas, using accurate scattering and annihilation cross sections and γ spectra calculated using many-body theory as input.

  18. Nuclear and atomic physics at one gigaflop

    International Nuclear Information System (INIS)

    Bottcher, C.; Strayer, J.B.

    1989-01-01

    A three-day workshop on problems in atomic and nuclear physics which depend on and are, at present, severely limited by access to supercomputing at effective rates of one gigaflop or more, was held at Oak Ridge, Tennessee, April 14-16, 1988. The participants comprised researchers from universities, industries and laboratories in the United States and Europe. In this volume are presented talks from that meeting on atomic and nuclear physics topics and on modern parallel processing concepts and hardware. The physics topics included strong fields in atomic and nuclear physics, the role of quarks in nuclear physics, the nuclear few-body problem, relativistic descriptions of heavy-ion collisions, nuclear hydrodynamics, Monte Carlo techniques for many-body problems, precision calculation of atomic QED effects, classical simulation of atomic processes, atomic structure, atomic many-body perturbation theory, quantal studies of small and large molecular systems, and multi-photon atomic and molecular problems

  19. A solar simulator-pumped atomic iodine laser

    Science.gov (United States)

    Lee, J. H.; Weaver, W. R.

    1981-01-01

    An atomic iodine laser, a candidate for the direct solar-pumped gas laser, was excited with a 4-kW beam from a xenon arc solar simulator. Continuous lasing at 1.315 micron for over 10 ms was obtained for static filling of n-C3F7I vapor. By momentarily flowing the lasant, a 30-Hz pulsed output was obtained for about 200 ms. The peak laser power observed was 4 W for which the system efficiency reached 0.1%. These results indicate that direct solar pumping of a gas laser for power conversion in space is indeed feasible.

  20. Computer codes for simulating atomic-displacement cascades in solids subject to irradiation

    International Nuclear Information System (INIS)

    Asaoka, Takumi; Taji, Yukichi; Tsutsui, Tsuneo; Nakagawa, Masayuki; Nishida, Takahiko

    1979-03-01

    In order to study atomic displacement cascades originating from primary knock-on atoms in solids subject to incident radiation, the simulation code CASCADE/CLUSTER is adapted for use on FACOM/230-75 computer system. In addition, the code is modified so as to plot the defect patterns in crystalline solids. As other simulation code of the cascade process, MARLOWE is also available for use on the FACOM system. To deal with the thermal annealing of point defects produced in the cascade process, the code DAIQUIRI developed originally for body-centered cubic crystals is modified to be applicable also for face-centered cubic lattices. By combining CASCADE/CLUSTER and DAIQUIRI, we then prepared a computer code system CASCSRB to deal with heavy irradiation or saturation damage state of solids at normal temperature. Furthermore, a code system for the simulation of heavy irradiations CASCMARL is available, in which MARLOWE code is substituted for CASCADE in the CASCSRB system. (author)

  1. Numerical atomic scale simulations of the microstructural evolution of ferritic alloys under irradiation

    International Nuclear Information System (INIS)

    Vincent, E.

    2006-12-01

    In this work, we have developed a model of point defect (vacancies and interstitials) diffusion whose aim is to simulate by kinetic Monte Carlo (KMC) the formation of solute rich clusters observed experimentally in irradiated FeCuNiMnSi model alloys and in pressure vessel steels. Electronic structure calculations have been used to characterize the interactions between point defects and the different solute atoms. Each of these solute atoms establishes an attractive bond with the vacancy. As for Mn, which is the element which has the weakest bond with the vacancy, it establishes more favourable bonds with interstitials. Binding energies, migration energies as well as other atomic scale properties, determined by ab initio calculations, have led to a parameter set for the KMC code. Firstly, these parameters have been optimised on thermal ageing experiments realised on the FeCu binary alloy and on complex alloys, described in the literature. The vacancy diffusion thermal annealing simulations show that when a vacancy is available, all the solutes migrate and form clusters, in agreement with the observed experimental tendencies. Secondly, to simulate the microstructural evolution under irradiation, we have introduced interstitials in the KMC code. Their presence leads to a more efficient transport of Mn. The first simulations of electron and neutron irradiations show that the model results are globally qualitatively coherent with the experimentally observed tendencies. (author)

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

    Science.gov (United States)

    Kasamatsu, Kenichi; Ichinose, Ikuo; Matsui, Tetsuo

    2013-09-13

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

  3. Interpretation of atom probe tomography data for the intermetallic TiAl+Nb by means of field evaporation simulation

    KAUST Repository

    Boll, Torben

    2013-01-01

    In this paper simulations of the field evaporation process during field ion microscopy (FIM) and atom probe tomography (APT) are presented and compared with experimental data. The Müller-Schottky-model [1] was extended to include the local atomic arrangement on the evaporation process of atoms. This arrangement was described by the sum of the next-neighbor-binding-energies, which differ for an atom of type A, depending on how many A-A, B-B or A-B bonds are present. Thus simulations of APT-data of intermetallic phases become feasible. In this study simulations of L10-TiAl with additions of Nb are compared with experimental data. Certain artifacts, which appear for experimental data are treated as well. © 2012 Elsevier B.V.

  4. MCSAD: Improved algorithm for Monte Carlo Simulation of Atom Displacements in solid materials

    International Nuclear Information System (INIS)

    Correa-Alfonso, C. M.; Pinnera, I.; Cruz, C. M.; Abreu, Y.; Leyva, A.

    2011-01-01

    In order to directly simulate the stochastic occurrence of atom displacements (AD) formation processes during gamma and electron irradiation, an improved Monte Carlo calculation code is presented. In MCSAD, AD processes were considered only on the basis of single elastic scattering interactions among fast primary and/or secondary electrons with matrix atoms. The AD distribution was statistically sampled and simulated in the framework of the Monte Carlo Method to perform discrete single electron scattering processes (ES), particularly those leading to AD events. As study case, the high critical temperature superconducting material YBa 2 Cu 3 O 7-x (YBCO) is presented. The AD in-depth distributions at different incident photons kinetic energies were obtained. Furthermore, the AD contribution from each atomic species to total AD distribution was achieved. In addition the AD energy profiles with the scattered electron kinetic energies were carried out. A comparison with the theoretical expressions proposed by Oen-Holmes-Cahn [1,2] is presented and discussed. (Author)

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

    NARCIS (Netherlands)

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

    2006-01-01

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

  6. Gravitational theory in atomic scale units in Dirac cosmology

    International Nuclear Information System (INIS)

    Davidson, W.

    1984-01-01

    The implication of Dirac's large numbers hypothesis (LNH) that there are two cosmological space-time metrics, gravitational (E) and atomic (A), is used to formulate the gravitational laws for a general mass system in atomic scale units within such a cosmology. The gravitational laws are illustrated in application to the case of a single spherical mass immersed in the smoothed out expanding universe. The condition is determined for such a metric to apply approximately just outside a typical member of a cosmic distribution of such masses. Conversely, the condition is given when the influence of the universe as a whole can be neglected outside such a mass. In the latter situation, which applies in particular to stars, a Schwarzschild-type metric is derived which incorporates variable G in accordance with the LNH. The dynamics of freely moving particles and photons in such a metric are examined according to the theory and observational tests are formulated. (author)

  7. Monte Carlo simulations of phase transitions and lattice dynamics in an atom-phonon model for spin transition compounds

    International Nuclear Information System (INIS)

    Apetrei, Alin Marian; Enachescu, Cristian; Tanasa, Radu; Stoleriu, Laurentiu; Stancu, Alexandru

    2010-01-01

    We apply here the Monte Carlo Metropolis method to a known atom-phonon coupling model for 1D spin transition compounds (STC). These inorganic molecular systems can switch under thermal or optical excitation, between two states in thermodynamical competition, i.e. high spin (HS) and low spin (LS). In the model, the ST units (molecules) are linked by springs, whose elastic constants depend on the spin states of the neighboring atoms, and can only have three possible values. Several previous analytical papers considered a unique average value for the elastic constants (mean-field approximation) and obtained phase diagrams and thermal hysteresis loops. Recently, Monte Carlo simulation papers, taking into account all three values of the elastic constants, obtained thermal hysteresis loops, but no phase diagrams. Employing Monte Carlo simulation, in this work we obtain the phase diagram at T=0 K, which is fully consistent with earlier analytical work; however it is more complex. The main difference is the existence of two supplementary critical curves that mark a hysteresis zone in the phase diagram. This explains the pressure hysteresis curves at low temperature observed experimentally and predicts a 'chemical' hysteresis in STC at very low temperatures. The formation and the dynamics of the domains are also discussed.

  8. EON: software for long time simulations of atomic scale systems

    Science.gov (United States)

    Chill, Samuel T.; Welborn, Matthew; Terrell, Rye; Zhang, Liang; Berthet, Jean-Claude; Pedersen, Andreas; Jónsson, Hannes; Henkelman, Graeme

    2014-07-01

    The EON software is designed for simulations of the state-to-state evolution of atomic scale systems over timescales greatly exceeding that of direct classical dynamics. States are defined as collections of atomic configurations from which a minimization of the potential energy gives the same inherent structure. The time evolution is assumed to be governed by rare events, where transitions between states are uncorrelated and infrequent compared with the timescale of atomic vibrations. Several methods for calculating the state-to-state evolution have been implemented in EON, including parallel replica dynamics, hyperdynamics and adaptive kinetic Monte Carlo. Global optimization methods, including simulated annealing, basin hopping and minima hopping are also implemented. The software has a client/server architecture where the computationally intensive evaluations of the interatomic interactions are calculated on the client-side and the state-to-state evolution is managed by the server. The client supports optimization for different computer architectures to maximize computational efficiency. The server is written in Python so that developers have access to the high-level functionality without delving into the computationally intensive components. Communication between the server and clients is abstracted so that calculations can be deployed on a single machine, clusters using a queuing system, large parallel computers using a message passing interface, or within a distributed computing environment. A generic interface to the evaluation of the interatomic interactions is defined so that empirical potentials, such as in LAMMPS, and density functional theory as implemented in VASP and GPAW can be used interchangeably. Examples are given to demonstrate the range of systems that can be modeled, including surface diffusion and island ripening of adsorbed atoms on metal surfaces, molecular diffusion on the surface of ice and global structural optimization of nanoparticles.

  9. A new united atom force field for adsorption of alkenes in zeolites

    NARCIS (Netherlands)

    Liu, B.; Smit, B.; Rey, F.; Valencia, S.; Calero, S.

    2008-01-01

    A new united atom force field was developed that accurately describes the adsorption properties of linear alkenes in zeolites. The force field was specifically designed for use in the inhomogeneous system and therefore a truncated and shifted potential was used. With the determined force field, we

  10. Diffusion of single Au, Ag and Cu atoms inside Si(111)-(7 × 7) half unit cells: A comparative study

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Qin [Department of Physics, Southern University of Science and Technology, Shenzhen, Guangdong 518055 (China); Department of Physics, The Chinese University of Hong Kong, Shatin, New Territory, Hong Kong (China); Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang, Sichuan 621908 (China); Fu, Qiang [Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, 12489 Berlin (Germany); Shao, Xiji; Ma, Xuhang; Wu, Xuefeng [Department of Physics, Southern University of Science and Technology, Shenzhen, Guangdong 518055 (China); Wang, Kedong, E-mail: wangkd@sustc.edu.cn [Department of Physics, Southern University of Science and Technology, Shenzhen, Guangdong 518055 (China); Xiao, Xudong, E-mail: xdxiao@phy.cuhk.edu.hk [Department of Physics, The Chinese University of Hong Kong, Shatin, New Territory, Hong Kong (China)

    2017-04-15

    Highlights: • Diffusions of Au, Ag and Cu atoms in the half unit cells of Si(111)-(7×7) have been studied by using a STM-based I-t method. • Despite their similar absorption sites, the diffusion dynamics show obvious differences between Ag and the other two. • Theoretical calculations suggest that different potential energy profiles are responsible for the observed differences. - Abstract: The diffusion behaviors of single Au, Ag and Cu atoms on Si(111)-(7 × 7) half unit cells have been investigated via combining scanning tunneling microscopy and first-principles calculations. Despite the similar adsorption sites between both half unit cells among these elements, the diffusion dynamics show obvious differences between Ag and the other two. Although obvious asymmetry has been found in the diffusion behaviors of Au and Cu atoms in two half unit cells of Si(111)-(7 × 7), the asymmetry behaves in a way different from that of Ag atoms and no dual-time character has been observed for the diffusions of Au and Cu in both half unit cells. Theoretical calculations suggest a different potential energy profile caused by the stronger hybridization between d states of Au (Cu) and Si states make the concept of basin useless for the diffusion of Au and Cu atoms inside the half unit cells of Si(111)-(7 × 7).

  11. Quantum simulation of transverse Ising models with Rydberg atoms

    Science.gov (United States)

    Schauss, Peter

    2018-04-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2005-11-15

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

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

    International Nuclear Information System (INIS)

    Landman, I.S.

    2005-01-01

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

  14. The EAGLE simulations: atomic hydrogen associated with galaxies

    Science.gov (United States)

    Crain, Robert A.; Bahé, Yannick M.; Lagos, Claudia del P.; Rahmati, Alireza; Schaye, Joop; McCarthy, Ian G.; Marasco, Antonino; Bower, Richard G.; Schaller, Matthieu; Theuns, Tom; van der Hulst, Thijs

    2017-02-01

    We examine the properties of atomic hydrogen (H I) associated with galaxies in the Evolution and Assembly of GaLaxies and their Environments (EAGLE) simulations of galaxy formation. EAGLE's feedback parameters were calibrated to reproduce the stellar mass function and galaxy sizes at z = 0.1, and we assess whether this calibration also yields realistic H I properties. We estimate the self-shielding density with a fitting function calibrated using radiation transport simulations, and correct for molecular hydrogen with empirical or theoretical relations. The `standard-resolution' simulations systematically underestimate H I column densities, leading to an H I deficiency in low-mass (M⋆ < 1010 M⊙) galaxies and poor reproduction of the observed H I mass function. These shortcomings are largely absent from EAGLE simulations featuring a factor of 8 (2) better mass (spatial) resolution, within which the H I mass of galaxies evolves more mildly from z = 1 to 0 than in the standard-resolution simulations. The largest volume simulation reproduces the observed clustering of H I systems, and its dependence on H I richness. At fixed M⋆, galaxies acquire more H I in simulations with stronger feedback, as they become associated with more massive haloes and higher infall rates. They acquire less H I in simulations with a greater star formation efficiency, since the star formation and feedback necessary to balance the infall rate is produced by smaller gas reservoirs. The simulations indicate that the H I of present-day galaxies was acquired primarily by the smooth accretion of ionized, intergalactic gas at z ≃ 1, which later self-shields, and that only a small fraction is contributed by the reincorporation of gas previously heated strongly by feedback. H I reservoirs are highly dynamic: over 40 per cent of H I associated with z = 0.1 galaxies is converted to stars or ejected by z = 0.

  15. SPH Simulation of Liquid Scattering from the Edge of a Rotary Atomizer

    Science.gov (United States)

    Izawa, Seiichiro; Ito, Takuya; Shigeta, Masaya; Fukunishi, Yu

    2013-11-01

    Three-dimensional incompressible SPH method is used to simulate the behavior of liquid scattering from the edge of a rotary atomizer. Rotary atomizers have been widely used for spraying, painting and coating, for instance, in the automobile industry. However, how the spray droplets are formed after leaving the edge of the rotary atomizer is not well understood, because the scale of the phenomenon is very small and the speed of rotation is very fast. The present computational result shows that while the liquid forms a film on the surface of the rotating disk of the atomizer, it quickly deforms into many thin columns after leaving the disk edge, and these columns soon break up into fine droplets which spread out in the radial direction. The size of droplets tends to become smaller with the increase in the disk rotating speed. The results show good agreement with the experimental observations.

  16. Applications of Atomic Systems in Quantum Simulation, Quantum Computation and Topological Phases of Matter

    Science.gov (United States)

    Wang, Shengtao

    The ability to precisely and coherently control atomic systems has improved dramatically in the last two decades, driving remarkable advancements in quantum computation and simulation. In recent years, atomic and atom-like systems have also been served as a platform to study topological phases of matter and non-equilibrium many-body physics. Integrated with rapid theoretical progress, the employment of these systems is expanding the realm of our understanding on a range of physical phenomena. In this dissertation, I draw on state-of-the-art experimental technology to develop several new ideas for controlling and applying atomic systems. In the first part of this dissertation, we propose several novel schemes to realize, detect, and probe topological phases in atomic and atom-like systems. We first theoretically study the intriguing properties of Hopf insulators, a peculiar type of topological insulators beyond the standard classification paradigm of topological phases. Using a solid-state quantum simulator, we report the first experimental observation of Hopf insulators. We demonstrate the Hopf fibration with fascinating topological links in the experiment, showing clear signals of topological phase transitions for the underlying Hamiltonian. Next, we propose a feasible experimental scheme to realize the chiral topological insulator in three dimensions. They are a type of topological insulators protected by the chiral symmetry and have thus far remained unobserved in experiment. We then introduce a method to directly measure topological invariants in cold-atom experiments. This detection scheme is general and applicable to probe of different topological insulators in any spatial dimension. In another study, we theoretically discover a new type of topological gapless rings, dubbed a Weyl exceptional ring, in three-dimensional dissipative cold atomic systems. In the second part of this dissertation, we focus on the application of atomic systems in quantum computation

  17. Detailed Balance of Thermalization Dynamics in Rydberg-Atom Quantum Simulators.

    Science.gov (United States)

    Kim, Hyosub; Park, YeJe; Kim, Kyungtae; Sim, H-S; Ahn, Jaewook

    2018-05-04

    Dynamics of large complex systems, such as relaxation towards equilibrium in classical statistical mechanics, often obeys a master equation that captures essential information from the complexities. Here, we find that thermalization of an isolated many-body quantum state can be described by a master equation. We observe sudden quench dynamics of quantum Ising-like models implemented in our quantum simulator, defect-free single-atom tweezers in conjunction with Rydberg-atom interaction. Saturation of their local observables, a thermalization signature, obeys a master equation experimentally constructed by monitoring the occupation probabilities of prequench states and imposing the principle of the detailed balance. Our experiment agrees with theories and demonstrates the detailed balance in a thermalization dynamics that does not require coupling to baths or postulated randomness.

  18. Detailed Balance of Thermalization Dynamics in Rydberg-Atom Quantum Simulators

    Science.gov (United States)

    Kim, Hyosub; Park, YeJe; Kim, Kyungtae; Sim, H.-S.; Ahn, Jaewook

    2018-05-01

    Dynamics of large complex systems, such as relaxation towards equilibrium in classical statistical mechanics, often obeys a master equation that captures essential information from the complexities. Here, we find that thermalization of an isolated many-body quantum state can be described by a master equation. We observe sudden quench dynamics of quantum Ising-like models implemented in our quantum simulator, defect-free single-atom tweezers in conjunction with Rydberg-atom interaction. Saturation of their local observables, a thermalization signature, obeys a master equation experimentally constructed by monitoring the occupation probabilities of prequench states and imposing the principle of the detailed balance. Our experiment agrees with theories and demonstrates the detailed balance in a thermalization dynamics that does not require coupling to baths or postulated randomness.

  19. Simulation and optimization of an industrial PSA unit

    Directory of Open Access Journals (Sweden)

    Barg C.

    2000-01-01

    Full Text Available The Pressure Swing Adsorption (PSA units have been used as a low cost alternative to the usual gas separation processes. Its largest commercial application is for hydrogen purification systems. Several studies have been made about the simulation of pressure swing adsorption units, but there are only few reports on the optimization of such processes. The objective of this study is to simulate and optimize an industrial PSA unit for hydrogen purification. This unit consists of six beds, each of them have three layers of different kinds of adsorbents. The main impurities are methane, carbon monoxide and sulfidric gas. The product stream has 99.99% purity in hydrogen, and the recovery is around 90%. A mathematical model for a commercial PSA unit is developed. The cycle time and the pressure swing steps are optimized. All the features concerning with complex commercial processes are considered.

  20. Laser-Free Cold-Atom Gymnastics

    Science.gov (United States)

    Gould, Harvey; Feinberg, Benedict; Munger, Charles T., Jr.; Nishimura, Hiroshi

    2017-01-01

    We have performed beam transport simulations on ultra cold (2 μK) and cold (130 μK) neutral Cs atoms in the F = M = + 4 (magnetic weak-field seeking) ground state. We use inhomogeneous magnetic fields to focus and accelerate the atoms. Acceleration of neutral atoms by an inhomogeneous magnetic field was demonstrated by Stern and Gerlach in 1922. In the simulations, a two mm diameter cloud of atoms is released to fall under gravity. A magnetic coil focuses the falling atoms. After falling 41 cm, the atoms are reflected in the magnetic fringe field of a solenoid. They return to their starting height, about 0.7 s later, having passed a second time through the focusing coil. The simulations show that > 98 % of ultra cold Cs atoms and > 70 % of cold Cs atoms will survive at least 15 round trips (assuming perfect vacuum). More than 100 simulations were run to optimize coil currents and focusing coil diameter and height. Simulations also show that atoms can be launched into a fountain. An experimental apparatus to test the simulations, is being constructed. This technique may find application in atomic fountain clocks, interferometers, and gravitometers, and may be adaptable for use in microgravity. It may also work with Bose-Einstein condensates of paramagnetic atoms.

  1. Simulator of nuclear power plant with WWER-440 units

    International Nuclear Information System (INIS)

    Krcek, V.

    1985-01-01

    The use is discussed of simulators in the training of qualified personnel for the construction and operation of nuclear power plants. Simulators are used for training all activities and thinking processes related to the control of a nuclear reactor in the course of quasi-steady and non-steady states. The development and implementation is summed up of the construction of such a simulator for WWER-440 nuclear power plants. The main parts of the simulator include the unit control room, the computer system, the teacher's workplace and the interface system. The possibility of simulating the functions of the unit for personnel training is based on the description of the behaviour of the simulated object in form of mathematical models of its basic technological subsystems and their interrelations within the range of operating patterns. (J.C.)

  2. Computer simulation of electronic excitation in atomic collision cascades

    Energy Technology Data Exchange (ETDEWEB)

    Duvenbeck, A.

    2007-04-05

    The impact of an keV atomic particle onto a solid surface initiates a complex sequence of collisions among target atoms in a near-surface region. The temporal and spatial evolution of this atomic collision cascade leads to the emission of particles from the surface - a process usually called sputtering. In modern surface analysis the so called SIMS technology uses the flux of sputtered particles as a source of information on the microscopical stoichiometric structure in the proximity of the bombarded surface spots. By laterally varying the bombarding spot on the surface, the entire target can be scanned and chemically analyzed. However, the particle detection, which bases upon deflection in electric fields, is limited to those species that leave the surface in an ionized state. Due to the fact that the ionized fraction of the total flux of sputtered atoms often only amounts to a few percent or even less, the detection is often hampered by rather low signals. Moreover, it is well known, that the ionization probability of emitted particles does not only depend on the elementary species, but also on the local environment from which a particle leaves the surface. Therefore, the measured signals for different sputtered species do not necessarily represent the stoichiometric composition of the sample. In the literature, this phenomenon is known as the Matrix Effect in SIMS. In order to circumvent this principal shortcoming of SIMS, the present thesis develops an alternative computer simulation concept, which treats the electronic energy losses of all moving atoms as excitation sources feeding energy into the electronic sub-system of the solid. The particle kinetics determining the excitation sources are delivered by classical molecular dynamics. The excitation energy calculations are combined with a diffusive transport model to describe the spread of excitation energy from the initial point of generation. Calculation results yield a space- and time-resolved excitation

  3. Computer simulation of electronic excitation in atomic collision cascades

    International Nuclear Information System (INIS)

    Duvenbeck, A.

    2007-01-01

    The impact of an keV atomic particle onto a solid surface initiates a complex sequence of collisions among target atoms in a near-surface region. The temporal and spatial evolution of this atomic collision cascade leads to the emission of particles from the surface - a process usually called sputtering. In modern surface analysis the so called SIMS technology uses the flux of sputtered particles as a source of information on the microscopical stoichiometric structure in the proximity of the bombarded surface spots. By laterally varying the bombarding spot on the surface, the entire target can be scanned and chemically analyzed. However, the particle detection, which bases upon deflection in electric fields, is limited to those species that leave the surface in an ionized state. Due to the fact that the ionized fraction of the total flux of sputtered atoms often only amounts to a few percent or even less, the detection is often hampered by rather low signals. Moreover, it is well known, that the ionization probability of emitted particles does not only depend on the elementary species, but also on the local environment from which a particle leaves the surface. Therefore, the measured signals for different sputtered species do not necessarily represent the stoichiometric composition of the sample. In the literature, this phenomenon is known as the Matrix Effect in SIMS. In order to circumvent this principal shortcoming of SIMS, the present thesis develops an alternative computer simulation concept, which treats the electronic energy losses of all moving atoms as excitation sources feeding energy into the electronic sub-system of the solid. The particle kinetics determining the excitation sources are delivered by classical molecular dynamics. The excitation energy calculations are combined with a diffusive transport model to describe the spread of excitation energy from the initial point of generation. Calculation results yield a space- and time-resolved excitation

  4. Computer simulations of atomic collisions in solids with special emphasis on sputtering

    International Nuclear Information System (INIS)

    Andersen, H.H.

    1986-01-01

    Computer simulations of atomic collisions in solids are traditionally divided into fully interacting or molecular dynamics (MD) simulations on the one side and simulations based on the binary collision approximation (BCA) on the other. The historical development of both branches is followed and other dichotomies viz. between static and dynamic target models and between models using crystalline and amorphous targets are introduced. The influence of the main input parameters, viz. interatomic potentials, surface- and bulk-binding energies and inelasticity is discussed before selected results are treated. Here, results for non-linear effects, clusters, fluctuations and for angular distributions are presented. The review is concluded with a discussion of the influence of computer developments on future simulations. With 392 refs

  5. Thermal unit availability modeling in a regional simulation model

    International Nuclear Information System (INIS)

    Yamayee, Z.A.; Port, J.; Robinett, W.

    1983-01-01

    The System Analysis Model (SAM) developed under the umbrella of PNUCC's System Analysis Committee is capable of simulating the operation of a given load/resource scenario. This model employs a Monte-Carlo simulation to incorporate uncertainties. Among uncertainties modeled is thermal unit availability both for energy simulation (seasonal) and capacity simulations (hourly). This paper presents the availability modeling in the capacity and energy models. The use of regional and national data in deriving the two availability models, the interaction between the two and modifications made to the capacity model in order to reflect regional practices is presented. A sample problem is presented to show the modification process. Results for modeling a nuclear unit using NERC-GADS is presented

  6. A combination method for simulation of secondary knock-on atoms of boron carbide induced by neutron irradiation in SPRR-300

    International Nuclear Information System (INIS)

    Wu, Jian-Chun; Feng, Qi-Jie; Liu, Xian-Kun; Zhan, Chang-Yong; Zou, Yu; Liu, Yao-Guang

    2016-01-01

    A multiscale sequence of simulation should be used to predict properties of materials under irradiation. Binary collision theory and molecular dynamics (MDs) method are commonly used to characterize the displacement cascades induced by neutrons in a material. In order to reduce the clock time spent for the MD simulation of damages induced by high-energy primary knock-on atoms (PKAs), the damage zones were split into sub-cascade according to the sub-cascade formation criteria. Two well-known codes, Geant4 and TRIM, were used to simulate high-energy PKA-induced cascades in B_4C and then produce the secondary knock-on atom (SKA) energy spectrum. It has been found that both high-energy primary knock-on B and C atoms move a long range in the boron carbide. These atoms produce sub-cascades at the tip of trajectory. The energy received by most of the SKAs is <10 keV, which can be used as input to reduce the clock time spent for MD simulation.

  7. Atom probe tomography simulations and density functional theory calculations of bonding energies in Cu3Au

    KAUST Repository

    Boll, Torben; Zhu, Zhiyong; Al-Kassab, Talaat; Schwingenschlö gl, Udo

    2012-01-01

    In this article the Cu-Au binding energy in Cu3Au is determined by comparing experimental atom probe tomography (APT) results to simulations. The resulting bonding energy is supported by density functional theory calculations. The APT simulations

  8. Third Semiannual Report to the Congress by the United States Atomic Energy Commission, February 2, 1948

    Energy Technology Data Exchange (ETDEWEB)

    Lilienthal, David E.; Bacher, Robert F.; Pike, Sumner T.; Strauss, Lewis L.; Waymack, William W.

    1948-02-02

    The document includes the letter of submittal and the third semiannual report. These reports are called for pursuant to Section 17 of the Atomic Energy Act of 1946. The letter of submittal was titled ''Letter from the Chairman and Members of the United States Atomic Energy Commission transmitting pursuant to law the third semiannual report of the Atomic Energy Commission''. It was authored by David E. Lilienthal, Chairman, and Robert F. Bacher, Sumner T. Pike, Lewis L. Strauss, and William W. Waymack of the AEC.

  9. President Johnson's statement;8 December 1953 - 8 December 1963. Atomic co-operation in the United Nations

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1964-01-15

    Fill text: On the tenth anniversary of President Eisenhower's proposal. President Johnson reaffirmed support for that policy. He said: Ten years ago today. President Eisenhower appeared before the General Assembly of the United Nations and made the following pledge: 'The coming months will be fraught with fateful decisions. to the making of these fateful decisions the United States pledges before you - and therefore before the world - its determination to help solve the fearful atomic dilemma - to devote its entire heart and mind to find the way by which the miraculous inventiveness of man shall not be dedicated to his death, but consecrated to his life.' In his address President Eisenhower also proposed the establishment of an international atomic The International Atomic Energy Agency became an institutional reality in 1957, when the first General Conference met with 56 members. It now has 83 members, and a further five nations will become members as soon as statutory formalities are completed. The activity on the part of the Agency during these six years has gradually expanded, although it has fallen short of earlier hopes in certain areas. Time and patience, however, have been required and 1963 foreshadows further progress. Ten years after the proposal of the idea, scientists and statesmen can look back and be gratified that a contribution has been made to international understanding. Scientists and statesmen can look ahead, hopefully, to a future of increasing activity in this special agency to develop co-operation and agreement in the field of atomic energy agency which would help channel into peaceful pursuits the scientific and material resources which had been created primarily for military purposes, and noted that such an agency could serve as a vehicle to advance the use of the atom for the peaceful pursuits of mankind. The International Atomic Energy Agency has assumed an essential and natural role in the international development of atomic energy. In

  10. TRIDYN - binary collision simulation of atomic collisions dynamic composition changes in solids

    International Nuclear Information System (INIS)

    Moeller, W.; Eckstein, W.

    1988-05-01

    The report deals with the computerized simulation of the following problem: a beam of fast ions entering a solid substance is slowed down and scattered due to electronic interaction and nuclear collisions. Together with created recoil atoms local compositional changes are produced. For large fluences collisional mixing is caused in layered substances. (BHO)

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

    International Nuclear Information System (INIS)

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

    2002-01-01

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

  12. Kinetic Simulation and Energetic Neutral Atom Imaging of the Magnetosphere

    Science.gov (United States)

    Fok, Mei-Ching H.

    2011-01-01

    Advanced simulation tools and measurement techniques have been developed to study the dynamic magnetosphere and its response to drivers in the solar wind. The Comprehensive Ring Current Model (CRCM) is a kinetic code that solves the 3D distribution in space, energy and pitch-angle information of energetic ions and electrons. Energetic Neutral Atom (ENA) imagers have been carried in past and current satellite missions. Global morphology of energetic ions were revealed by the observed ENA images. We have combined simulation and ENA analysis techniques to study the development of ring current ions during magnetic storms and substorms. We identify the timing and location of particle injection and loss. We examine the evolution of ion energy and pitch-angle distribution during different phases of a storm. In this talk we will discuss the findings from our ring current studies and how our simulation and ENA analysis tools can be applied to the upcoming TRIO-CINAMA mission.

  13. Simulation of coherent interactions between Rydberg atoms

    International Nuclear Information System (INIS)

    Robicheaux, F.; Hernandez, J.V.; Topcu, T.; Noordam, L.D.

    2004-01-01

    The results of a theoretical investigation of the coherent interaction between many Rydberg atoms are reported. The atoms are assumed to move very little during the time range we investigate. We describe the basic interaction between atoms and show that (contrary to previous theoretical studies) the interaction between the atoms can be coherent. The band structure for a perfect lattice of atoms and the density of states for an amorphous distribution of atoms are presented. We also give results for when the atoms are roughly positioned in a lattice. Finally, we performed detailed calculations to understand when the Rydberg interactions are too strong for an essential states type of approximation. The relevance of our results to previous measurements in a Rydberg gas and to possible future experiments is discussed

  14. Accurate Mapping of Multilevel Rydberg Atoms on Interacting Spin-1 /2 Particles for the Quantum Simulation of Ising Models

    Science.gov (United States)

    de Léséleuc, Sylvain; Weber, Sebastian; Lienhard, Vincent; Barredo, Daniel; Büchler, Hans Peter; Lahaye, Thierry; Browaeys, Antoine

    2018-03-01

    We study a system of atoms that are laser driven to n D3 /2 Rydberg states and assess how accurately they can be mapped onto spin-1 /2 particles for the quantum simulation of anisotropic Ising magnets. Using nonperturbative calculations of the pair potentials between two atoms in the presence of electric and magnetic fields, we emphasize the importance of a careful selection of experimental parameters in order to maintain the Rydberg blockade and avoid excitation of unwanted Rydberg states. We benchmark these theoretical observations against experiments using two atoms. Finally, we show that in these conditions, the experimental dynamics observed after a quench is in good agreement with numerical simulations of spin-1 /2 Ising models in systems with up to 49 spins, for which numerical simulations become intractable.

  15. Interpretation of atom probe tomography data for the intermetallic TiAl+Nb by means of field evaporation simulation

    KAUST Repository

    Boll, Torben; Al-Kassab, Talaat

    2013-01-01

    In this paper simulations of the field evaporation process during field ion microscopy (FIM) and atom probe tomography (APT) are presented and compared with experimental data. The Müller-Schottky-model [1] was extended to include the local atomic

  16. Computer-simulated images of icosahedral, pentagonal and decagonal clusters of atoms

    International Nuclear Information System (INIS)

    Peng JuLin; Bursill, L.A.

    1989-01-01

    The aim of this work was to assess, by computer-simulation the sensitivity of high-resolution electron microscopy (HREM) images for a set of icosahedral and decagonal clusters, containing 50-400 atoms. An experimental study of both crystalline and quasy-crystalline alloys of A1(Si)Mn is presented, in which carefully-chosen electron optical conditions were established by computer simulation then used to obtain high quality images. It was concluded that while there is a very significant degree of model sensitiveness available, direct inversion from image to structure is not at realistic possibility. A reasonable procedure would be to record experimental images of known complex icosahedral alloys, in a crystalline phase, then use the computer-simulations to identify fingerprint imaging conditions whereby certain structural elements could be identified in images of quasi-crystalline or amorphous specimens. 27 refs., 12 figs., 1 tab

  17. Investigation of the impact of high liquid viscosity on jet atomization in crossflow via high-fidelity simulations

    Science.gov (United States)

    Li, Xiaoyi; Gao, Hui; Soteriou, Marios C.

    2017-08-01

    Atomization of extremely high viscosity liquid can be of interest for many applications in aerospace, automotive, pharmaceutical, and food industries. While detailed atomization measurements usually face grand challenges, high-fidelity numerical simulations offer the advantage to comprehensively explore the atomization details. In this work, a previously validated high-fidelity first-principle simulation code HiMIST is utilized to simulate high-viscosity liquid jet atomization in crossflow. The code is used to perform a parametric study of the atomization process in a wide range of Ohnesorge numbers (Oh = 0.004-2) and Weber numbers (We = 10-160). Direct comparisons between the present study and previously published low-viscosity jet in crossflow results are performed. The effects of viscous damping and slowing on jet penetration, liquid surface instabilities, ligament formation/breakup, and subsequent droplet formation are investigated. Complex variations in near-field and far-field jet penetrations with increasing Oh at different We are observed and linked with the underlying jet deformation and breakup physics. Transition in breakup regimes and increase in droplet size with increasing Oh are observed, mostly consistent with the literature reports. The detailed simulations elucidate a distinctive edge-ligament-breakup dominated process with long surviving ligaments for the higher Oh cases, as opposed to a two-stage edge-stripping/column-fracture process for the lower Oh counterparts. The trend of decreasing column deflection with increasing We is reversed as Oh increases. A predominantly unimodal droplet size distribution is predicted at higher Oh, in contrast to the bimodal distribution at lower Oh. It has been found that both Rayleigh-Taylor and Kelvin-Helmholtz linear stability theories cannot be easily applied to interpret the distinct edge breakup process and further study of the underlying physics is needed.

  18. A mass conserving level set method for detailed numerical simulation of liquid atomization

    Energy Technology Data Exchange (ETDEWEB)

    Luo, Kun; Shao, Changxiao [State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027 (China); Yang, Yue [State Key Laboratory of Turbulence and Complex Systems, Peking University, Beijing 100871 (China); Fan, Jianren, E-mail: fanjr@zju.edu.cn [State Key Laboratory of Clean Energy Utilization, Zhejiang University, Hangzhou 310027 (China)

    2015-10-01

    An improved mass conserving level set method for detailed numerical simulations of liquid atomization is developed to address the issue of mass loss in the existing level set method. This method introduces a mass remedy procedure based on the local curvature at the interface, and in principle, can ensure the absolute mass conservation of the liquid phase in the computational domain. Three benchmark cases, including Zalesak's disk, a drop deforming in a vortex field, and the binary drop head-on collision, are simulated to validate the present method, and the excellent agreement with exact solutions or experimental results is achieved. It is shown that the present method is able to capture the complex interface with second-order accuracy and negligible additional computational cost. The present method is then applied to study more complex flows, such as a drop impacting on a liquid film and the swirling liquid sheet atomization, which again, demonstrates the advantages of mass conservation and the capability to represent the interface accurately.

  19. Accelerating all-atom MD simulations of lipids using a modified virtual-sites technique

    DEFF Research Database (Denmark)

    Loubet, Bastien; Kopec, Wojciech; Khandelia, Himanshu

    2014-01-01

    We present two new implementations of the virtual sites technique which completely suppresses the degrees of freedom of the hydrogen atoms in a lipid bilayer allowing for an increased time step of 5 fs in all-atom simulations of the CHARMM36 force field. One of our approaches uses the derivation...... of the virtual sites used in GROMACS while the other uses a new definition of the virtual sites of the CH2 groups. Our methods is tested on a DPPC (no unsaturated chain), a POPC (one unsaturated chain), and a DOPC (two unsaturated chains) lipid bilayers. We calculate various physical properties of the membrane...... of our simulations with and without virtual sites and explain the differences and similarity observed. The best agreements are obtained for the GROMACS original virtual sites on the DOPC bilayer where we get an area per lipid of 67.3 ± 0.3 A˚2 without virtual sites and 67.6 ± 0.3 A˚2 with virtual sites...

  20. Clarifying atomic weights: A 2016 four-figure table of standard and conventional atomic weights

    Science.gov (United States)

    Coplen, Tyler B.; Meyers, Fabienne; Holden, Norman E.

    2017-01-01

    To indicate that atomic weights of many elements are not constants of nature, in 2009 and 2011 the Commission on Isotopic Abundances and Atomic Weights (CIAAW) of the International Union of Pure and Applied Chemistry (IUPAC) replaced single-value standard atomic weight values with atomic weight intervals for 12 elements (hydrogen, lithium, boron, carbon, nitrogen, oxygen, magnesium, silicon, sulfur, chlorine, bromine, and thallium); for example, the standard atomic weight of nitrogen became the interval [14.00643, 14.00728]. CIAAW recognized that some users of atomic weight data only need representative values for these 12 elements, such as for trade and commerce. For this purpose, CIAAW provided conventional atomic weight values, such as 14.007 for nitrogen, and these values can serve in education when a single representative value is needed, such as for molecular weight calculations. Because atomic weight values abridged to four figures are preferred by many educational users and are no longer provided by CIAAW as of 2015, we provide a table containing both standard atomic weight values and conventional atomic weight values abridged to four figures for the chemical elements. A retrospective review of changes in four-digit atomic weights since 1961 indicates that changes in these values are due to more accurate measurements over time or to the recognition of the impact of natural isotopic fractionation in normal terrestrial materials upon atomic weight values of many elements. Use of the unit “u” (unified atomic mass unit on the carbon mass scale) with atomic weight is incorrect because the quantity atomic weight is dimensionless, and the unit “amu” (atomic mass unit on the oxygen scale) is an obsolete term: Both should be avoided.

  1. A coarse-graining approach for molecular simulation that retains the dynamics of the all-atom reference system by implementing hydrodynamic interactions

    Energy Technology Data Exchange (ETDEWEB)

    Markutsya, Sergiy [Ames Laboratory, Iowa State University, Ames, Iowa 50011 (United States); Lamm, Monica H., E-mail: mhlamm@iastate.edu [Ames Laboratory, Iowa State University, Ames, Iowa 50011 (United States); Department of Chemical and Biological Engineering, Iowa State University, Ames, Iowa 50011 (United States)

    2014-11-07

    We report on a new approach for deriving coarse-grained intermolecular forces that retains the frictional contribution that is often discarded by conventional coarse-graining methods. The approach is tested for water and an aqueous glucose solution, and the results from the new implementation for coarse-grained molecular dynamics simulation show remarkable agreement with the dynamics obtained from reference all-atom simulations. The agreement between the structural properties observed in the coarse-grained and all-atom simulations is also preserved. We discuss how this approach may be applied broadly to any existing coarse-graining method where the coarse-grained models are rigorously derived from all-atom reference systems.

  2. A coarse-graining approach for molecular simulation that retains the dynamics of the all-atom reference system by implementing hydrodynamic interactions

    International Nuclear Information System (INIS)

    Markutsya, Sergiy; Lamm, Monica H.

    2014-01-01

    We report on a new approach for deriving coarse-grained intermolecular forces that retains the frictional contribution that is often discarded by conventional coarse-graining methods. The approach is tested for water and an aqueous glucose solution, and the results from the new implementation for coarse-grained molecular dynamics simulation show remarkable agreement with the dynamics obtained from reference all-atom simulations. The agreement between the structural properties observed in the coarse-grained and all-atom simulations is also preserved. We discuss how this approach may be applied broadly to any existing coarse-graining method where the coarse-grained models are rigorously derived from all-atom reference systems

  3. Accelerating Molecular Dynamic Simulation on Graphics Processing Units

    Science.gov (United States)

    Friedrichs, Mark S.; Eastman, Peter; Vaidyanathan, Vishal; Houston, Mike; Legrand, Scott; Beberg, Adam L.; Ensign, Daniel L.; Bruns, Christopher M.; Pande, Vijay S.

    2009-01-01

    We describe a complete implementation of all-atom protein molecular dynamics running entirely on a graphics processing unit (GPU), including all standard force field terms, integration, constraints, and implicit solvent. We discuss the design of our algorithms and important optimizations needed to fully take advantage of a GPU. We evaluate its performance, and show that it can be more than 700 times faster than a conventional implementation running on a single CPU core. PMID:19191337

  4. MCNP6.1 simulations for low-energy atomic relaxation: Code-to-code comparison with GATEv7.2, PENELOPE2014, and EGSnrc

    Science.gov (United States)

    Jung, Seongmoon; Sung, Wonmo; Lee, Jaegi; Ye, Sung-Joon

    2018-01-01

    Emerging radiological applications of gold nanoparticles demand low-energy electron/photon transport calculations including details of an atomic relaxation process. Recently, MCNP® version 6.1 (MCNP6.1) has been released with extended cross-sections for low-energy electron/photon, subshell photoelectric cross-sections, and more detailed atomic relaxation data than the previous versions. With this new feature, the atomic relaxation process of MCNP6.1 has not been fully tested yet with its new physics library (eprdata12) that is based on the Evaluated Atomic Data Library (EADL). In this study, MCNP6.1 was compared with GATEv7.2, PENELOPE2014, and EGSnrc that have been often used to simulate low-energy atomic relaxation processes. The simulations were performed to acquire both photon and electron spectra produced by interactions of 15 keV electrons or photons with a 10-nm-thick gold nano-slab. The photon-induced fluorescence X-rays from MCNP6.1 fairly agreed with those from GATEv7.2 and PENELOPE2014, while the electron-induced fluorescence X-rays of the four codes showed more or less discrepancies. A coincidence was observed in the photon-induced Auger electrons simulated by MCNP6.1 and GATEv7.2. A recent release of MCNP6.1 with eprdata12 can be used to simulate the photon-induced atomic relaxation.

  5. Microscopic description and simulation of ultracold atoms in optical resonators

    International Nuclear Information System (INIS)

    Niedenzu, W.

    2012-01-01

    Ultracold atoms in optical resonators are an ideal system to investigate the full quantum regime of light-matter interaction. Microscopic insight into the underlying processes can nowadays easily be obtained from numerical calculations, e.g. with Monte Carlo wave function simulations. In the first part we discuss cold atoms in ring resonators, where the modified boundary conditions significantly alter the dynamics as compared to the standing-wave case. Quantum jumps induce momentum correlations and entanglement between the particles. We observe strong non-classical motional correlations, cooling and entanglement heralded by single photon measurements. For deeply trapped particles the complex system Hamiltonian can be mapped onto a generic optomechanical model, allowing for analytical microscopic insight into the dynamics. The rates of cavity-mediated correlated heating and cooling processes are obtained by adiabatically eliminating the cavity field from the dynamics and can be directly related to the steady-state momentum correlation coefficient. The second part is devoted to cooling and self-organisation of a cold gas in a transversally pumped standing-wave resonator, in which the atoms are directly illuminated by a laser beam. Above a certain critical laser intensity the atoms order in a specific pattern, maximising light scattering into the cavity. The particles thus create and sustain their own trap. We derive a nonlinear Fokker-Planck equation for the one-particle distribution function describing the gas dynamics below and above threshold. This kinetic theory predicts dissipation-induced self-organisation and q-Gaussian velocity distributions in steady state. (author)

  6. Optimization of atomic beam sources for polarization experiments

    Energy Technology Data Exchange (ETDEWEB)

    Gaisser, Martin; Nass, Alexander; Stroeher, Hans [IKP, Forschungszentrum Juelich (Germany)

    2012-07-01

    For experiments with spinpolarized protons and neutrons a dense target is required. In current atomic beam sources an atomic hydrogen or deuterium beam is expanded through a cold nozzle and a system of sextupole magnets and RF-transition units selects a certain hyperfine state. The achievable flux seems to be limited to about 10{sup 17} particles per second with a high nuclear polarization. A lot of experimental and theoretical effort has been undertaken to understand all effects and to increase the flux. However, improvements have remained marginal. Now, a Monte Carlo simulation based on the DSMC part of the open source C++ library OpenFOAM is set up in order to get a better understanding of the flow and to optimize the various elements. The goal is to include important effects like deflection from a magnetic field, recombination on the walls and spin exchange collisions in the simulation and make quantitative predictions of changes in the experimental setup. The goal is to get a tool that helps to further increase the output of an atomic beam source.

  7. Single-atom lasing induced atomic self-trapping

    International Nuclear Information System (INIS)

    Salzburger, T.; Ritsch, H.

    2004-01-01

    We study atomic center of mass motion and field dynamics of a single-atom laser consisting of a single incoherently pumped free atom moving in an optical high-Q resonator. For sufficient pumping, the system starts lasing whenever the atom is close to a field antinode. If the field mode eigenfrequency is larger than the atomic transition frequency, the generated laser light attracts the atom to the field antinode and cools its motion. Using quantum Monte Carlo wave function simulations, we investigate this coupled atom-field dynamics including photon recoil and cavity decay. In the regime of strong coupling, the generated field shows strong nonclassical features like photon antibunching, and the atom is spatially confined and cooled to sub-Doppler temperatures. (author)

  8. Monte Carlo simulation of electrothermal atomization on a desktop personal computer

    Science.gov (United States)

    Histen, Timothy E.; Güell, Oscar A.; Chavez, Iris A.; Holcombea, James A.

    1996-07-01

    Monte Carlo simulations have been applied to electrothermal atomization (ETA) using a tubular atomizer (e.g. graphite furnace) because of the complexity in the geometry, heating, molecular interactions, etc. The intense computational time needed to accurately model ETA often limited its effective implementation to the use of supercomputers. However, with the advent of more powerful desktop processors, this is no longer the case. A C-based program has been developed and can be used under Windows TM or DOS. With this program, basic parameters such as furnace dimensions, sample placement, furnace heating and kinetic parameters such as activation energies for desorption and adsorption can be varied to show the absorbance profile dependence on these parameters. Even data such as time-dependent spatial distribution of analyte inside the furnace can be collected. The DOS version also permits input of external temperaturetime data to permit comparison of simulated profiles with experimentally obtained absorbance data. The run-time versions are provided along with the source code. This article is an electronic publication in Spectrochimica Acta Electronica (SAE), the electronic section of Spectrochimica Acta Part B (SAB). The hardcopy text is accompanied by a diskette with a program (PC format), data files and text files.

  9. Role of cardiolipins in the inner mitochondrial membrane: insight gained through atom-scale simulations

    DEFF Research Database (Denmark)

    Róg, Tomasz; Martinez-Seara, Hector; Munck, Nana

    2009-01-01

    , the exceptional nature of cardiolipins is characterized by their small charged head group connected to typically four hydrocarbon chains. In this work, we present atomic-scale molecular dynamics simulations of the inner mitochondrial membrane modeled as a mixture of cardiolipins (CLs), phosphatidylcholines (PCs...

  10. Polymer coating comprising 2-methoxyethyl acrylate units synthesized by surface-initiated atom transfer radical polymerization

    DEFF Research Database (Denmark)

    2011-01-01

    Source: US2012184029A The present invention relates to preparation of a polymer coating comprising or consisting of polymer chains comprising or consisting of units of 2-methoxyethyl acrylate synthesized by Surface-Initiated Atom Transfer Radical Polymerization (SI ATRP) such as ARGET SI ATRP...

  11. Modeling of the atomic and electronic structures of interfaces

    International Nuclear Information System (INIS)

    Sutton, A.P.

    1988-01-01

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

  12. Magnetic trapping of Rydberg atoms

    NARCIS (Netherlands)

    Niestadt, D.; Naber, J.; Kokkelmans, S.J.J.M.F.; Spreeuw, R.J.C.

    2016-01-01

    Magnetic trapping is a well-established technique for ground state atoms. We seek to extend this concept to Rydberg atoms. Rydberg atoms are important for current visions of quantum simulators that will be used in the near future to simulate and analyse quantum problems. Current efforts in Amsterdam

  13. Atom-atom collision cascades localization

    International Nuclear Information System (INIS)

    Kirsanov, V.V.

    1980-01-01

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

  14. Characterization of fan spray atomizers through numerical simulation

    International Nuclear Information System (INIS)

    Altimira, Mireia; Rivas, Alejandro; Larraona, Gorka S.; Anton, Raul; Ramos, Juan Carlos

    2009-01-01

    The present paper focuses on the mathematical modeling of industrial fan spray atomizers. The two-phase flow taking place inside the nozzle's tip and the exterior region near the outlet of three different industrial nozzle designs has been modeled and simulated. As a result, valuable information has been obtained regarding the influence of the inner geometry on the flow and also the formation and development of the liquid sheet. Characteristic magnitudes such as the discharge coefficient and the liquid sheet thickness factor have been obtained and validated through experimental measurements. The accumulation of liquid at the border of fan-shaped liquid sheets, also known as rim, has been studied in the analyzed designs, revealing the presence of a tangential velocity component in the liquid sheet and a relationship between the incoming flow rate of the rim and the angle of the liquid sheet. The dependence of the results on turbulence modeling has also been analyzed, drawing interesting conclusions regarding their influence on the liquid sheet mean flow characteristics and on the surrounding gas. Thus, the mathematical model developed has been proved to be a useful tool for nozzle manufacturers; it provides the most important characteristic parameters of the liquid sheet formed given certain nozzle geometry and, additionally, those data necessary to carry out studies of instability, breakup and atomization of the liquid sheet.

  15. Atomic scale Monte Carlo simulations of BF3 plasma immersion ion implantation in Si

    International Nuclear Information System (INIS)

    La Magna, Antonino; Fisicaro, Giuseppe; Nicotra, Giuseppe; Spiegel, Yohann; Torregrosa, Frank

    2014-01-01

    We present a numerical model aimed to accurately simulate the plasma immersion ion implantation (PIII) process in micro and nano-patterned Si samples. The code, based on the Monte Carlo approach, is designed to reproduce all the relevant physical phenomena involved in the process. The particle based simulation technique is fundamental to efficiently compute the material modifications promoted by the plasma implantation at the atomic resolution. The accuracy in the description of the process kinetic is achieved linking (one to one) each virtual Monte Carlo event to each possible atomic phenomenon (e.g. ion penetration, neutral absorption, ion induced surface modification, etc.). The code is designed to be coupled with a generic plasma status, characterized by the particle types (ions and neutrals), their flow rates and their energy/angle distributions. The coupling with a Poisson solver allows the simulation of the correct trajectories of charged particles in the void regions of the micro-structures. The implemented model is able to predict the implantation 2D profiles and significantly support the process design. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  16. Computer simulation of void formation in residual gas atom free metals by dual beam irradiation experiments

    International Nuclear Information System (INIS)

    Shimomura, Y.; Nishiguchi, R.; La Rubia, T.D. de; Guinan, M.W.

    1992-01-01

    In our recent experiments (1), we found that voids nucleate at vacancy clusters which trap gas atoms such as hydrogen and helium in ion- and neutron-irradiated copper. A molecular dynamics computer simulation, which implements an empirical embedded atom method to calculate forces that act on atoms in metals, suggests that a void nucleation occurs in pure copper at six and seven vacancy clusters. The structure of six and seven vacancy clusters in copper fluctuates between a stacking fault tetrahedron and a void. When a hydrogen is trapped at voids of six and seven vacancy, a void can keep their structure for appreciably long time; that is, the void do not relax to a stacking fault tetrahedron and grows to a large void. In order to explore the detailed atomics of void formation, it is emphasized that dual-beam irradiation experiments that utilize beams of gas atoms and self-ions should be carried out with residual gas atom free metal specimens. (author)

  17. Design and construction of a basic principle simulator: an experiment

    International Nuclear Information System (INIS)

    Fernandez, O.; Galdoz, E.; Flury, C.; Fontanini, H.; Maciel, F.; Rovere, L.; Carpio, R.

    1992-01-01

    This paper describes activities developed over design and building of a Basic Principle Simulator for nuclear power plants. This simulator has been developed in Process Control Division of Bariloche Atomic Center, Argentina. This project was sponsored jointly by CNEA and Atomic Energy International Organization, through the United Nations Program for Development. The paper specially emphasizes aspects like: architecture design methodology of real time simulators; graphic environment and interfaces design for users and instructor interaction, and for display information; test and validation of the used models; and human resources formation. Finally describes the actual implementation of the simulator to be used in Embalse Nuclear Power Plant. (author)

  18. Experiments with Rydberg atoms on a current-carrying atom chip

    NARCIS (Netherlands)

    Cisternas San Martín, N.V.

    2018-01-01

    On one side, atom-chip experiments have demonstrated to be a versatile tool to study quantum physics in cold atoms systems. On the other side, Rydberg atoms have exaggerated properties that makes them good candidates to study quantum information and quantum simulations protocols. In this thesis both

  19. Fat Tail Model for Simulating Test Systems in Multiperiod Unit Commitment

    Directory of Open Access Journals (Sweden)

    J. A. Marmolejo

    2015-01-01

    Full Text Available This paper describes the use of Chambers-Mallows-Stuck method for simulating stable random variables in the generation of test systems for economic analysis in power systems. A study that focused on generating test electrical systems through fat tail model for unit commitment problem in electrical power systems is presented. Usually, the instances of test systems in Unit Commitment are generated using normal distribution, but in this work, simulations data are based on a new method. For simulating, we used three original systems to obtain the demand behavior and thermal production costs. The estimation of stable parameters for the simulation of stable random variables was based on three generally accepted methods: (a regression, (b quantiles, and (c maximum likelihood, choosing one that has the best fit of the tails of the distribution. Numerical results illustrate the applicability of the proposed method by solving several unit commitment problems.

  20. Point defects and irradiation in oxides: simulations at the atomic scale

    International Nuclear Information System (INIS)

    Crocombette, J.P.

    2005-12-01

    The studies done by Jean-Paul Crocombette between 1996 and 2005 in the Service de Recherches de Metallurgie Physique of the Direction de l'Energie Nucleaire in Saclay are presented in this Habilitation thesis. These works were part of the material science researches on the ageing, especially under irradiation, of oxides of interest for the nuclear industry. In this context simulation studies at the atomic scale were performed on two elementary components of ageing under irradiation : point defects and displacement cascades ; using two complementary simulation techniques : ab initio electronic structure calculations and empirical potential molecular dynamics. The first part deals with point defects : self defects (vacancies or interstitials) or hetero-atomic dopants. One first recalls the energetics of such defects in oxides, the specific features of defects calculations and the expected accuracy of these calculations. Then one presents the results obtained on uranium dioxide, oxygen in silver and amorphous silica. The second part tackles the modelling of disintegration recoil nuclei in various?displacement cascades created by crystalline matrices for actinide waste disposal. Cascade calculations give access to the amorphization mechanisms under irradiation of these materials. One thus predicts that the amorphization in zircon takes place directly in the tracks whereas in lanthanum zirconate, the amorphization proceeds through the accumulation of point defects. Finally the prospects of these studies are discussed. (author)

  1. A cellular automata simulation study of surface roughening resulting from multi-atom etch pit generation during sputtering

    Energy Technology Data Exchange (ETDEWEB)

    Toh, Y S; Nobes, M J; Carter, G [Dept. of Electronic and Electrical Engineering, Univ. of Salford (United Kingdom)

    1992-04-01

    A two-dimensional square matrix of pseudo-atomic positions is erected and atom removal from the ''surface'' is effected randomly. Either single atoms or groups of atoms (to simulate multi-atom pit generation) are removed. The characteristics of the evolving roughened, terraced ''surface'' are evaluated as a function of the total number of atoms, or equivalent numbers of atomic layers, removed. These characteristics include the ''mean'' position of the sputtered surface, the standard deviation of terrace length about the mean and the form of the terrace length distributions. The results of the single-atom removal mode compare exactly with theoretical predictions in that, for large numbers of atoms removed the depth position of the mean of the terrace length distribution is identical to the mean sputtered depth and the standard deviation increases as the square root of this depth. For multi-atom removal modes (which cannot be predicted theoretically) the standard deviation also increases as the square root of the mean sputtered depth but with a larger proportionality constant. The implications of these observations for the evolution of surface morphology during high yield sputtering is discussed. (orig.).

  2. The independent nuclear state. The United States, Britain and the military atom

    International Nuclear Information System (INIS)

    Simpson, J.

    1983-01-01

    A chronological account and overview are presented of the 40-year history of British military research, development and production work in atomic energy. The United Kingdom's efforts in this field have always had close links with equivalent activities in the United States, and have often been conducted on a mutually co-operative basis. This book contains descriptions of the technical evolution of British nuclear weapon designs and production models, estimates of annual output figures for fissile material and weapon types, and indications of the nature of the weapon-testing programme. Decision-points are charted. The impact of the agreements with the United States, both upon weapon development and production programmes and upon stockpiling, is analysed, as well as their effects upon the nuclear submarine programme. The impact of later events upon Anglo-American relations is identified, together with the recent British attempts to move to a closer political association with Europe. The study concludes by evaluating the essential nature of four decades of United Kingdom military nuclear development, and identifying the practical limits imposed by past policies upon any attempt by a British government to implement a policy of unilateral nuclear disarmament. (author)

  3. The effect of deposition energy of energetic atoms on the growth and structure of ultrathin amorphous carbon films studied by molecular dynamics simulations

    KAUST Repository

    Wang, N

    2014-05-16

    The growth and structure of ultrathin amorphous carbon films was investigated by molecular dynamics simulations. The second-generation reactive-empirical-bond-order potential was used to model atomic interactions. Films with different structures were simulated by varying the deposition energy of carbon atoms in the range of 1-120 eV. Intrinsic film characteristics (e.g. density and internal stress) were determined after the system reached equilibrium. Short- and intermediate-range carbon atom ordering is examined in the context of atomic hybridization and ring connectivity simulation results. It is shown that relatively high deposition energy (i.e., 80 eV) yields a multilayer film structure consisting of an intermixing layer, bulk film and surface layer, consistent with the classical subplantation model. The highest film density (3.3 g cm-3), sp3 fraction (∼43%), and intermediate-range carbon atom ordering correspond to a deposition energy of ∼80 eV, which is in good agreement with experimental findings. © 2014 IOP Publishing Ltd.

  4. Density Functional Simulation of a Breaking Nanowire

    DEFF Research Database (Denmark)

    Nakamura, A.; Brandbyge, Mads; Hansen, Lars Bruno

    1999-01-01

    to a specific number of eigenchannels. The transitions between plateaus can be abrupt in connection with structural rearrangements or extend over a few a of elongation. The interplay between conductance modes and structural deformation is discussed by means of the eigenchannel transmission probabilities.......We study the deformation and breaking of an atomic-sized sodium wire using density functional simulations. The wire deforms through sudden atomic rearrangements and smoother atomic displacements. The conductance of the wire exhibits plateaus at integer values in units of 2e(2)/h corresponding...

  5. MARLOWE 15b, Computer Simulation of Atomic Collisions in Crystalline Solids

    International Nuclear Information System (INIS)

    2007-01-01

    1 - Description of problem or function: The MARLOWE program simulates atomic collisions in crystalline targets using the binary collision approximation. It follows out the consequences of launching an energetic atomic projectile, from either an external beam or an interior site, into a target. The targets may have many material regions, each with its own arbitrary (triclinic) crystal structure and with many kinds of atoms. The program follows the slowing-down of the primary particle and, if desired, that of all target particles which are displaced from their lattice sites, until they either leave the target or fall below a selected low kinetic energy. All cascades may be initiated in undamaged material or damage may be accumulated from one cascade to another; cascades may be run in groups of a selected size. The User's Guide contains a detailed listing of changes in Version 15 and a summary of changes in earlier versions. Version 15b of MARLOWE, dated 5 December 2002, includes some error corrections for the previous release. The new package includes Version 3 of TABULA, a program which uses MARLOWE interatomic potential energy functions to tabulate the classical elastic scattering integrals and related data. News about Marlowe will be posted on the developer's web site from time-to-time http://www.ssd.ornl.gov/Programs/Marlowe/Marlowe.htm. 2 - Method of solution: The particle trajectories are constructed as series of binary encounters between the projectiles and the initially stationary target atoms. Elastic scattering is governed by one of several interatomic potentials. The interactions which bind atoms into crystals are modelled by including binding energies between atoms and their original lattice sites as well as binding to the entire crystal. Inelastic (electron excitation) effects are included in a low-energy (< ∼25 keV/amu) approximation. Provision is made for users to supply alternative interatomic potential functions, inelastic energy-loss functions

  6. 8 December 1953 - 8 December 1963. Atomic co-operation in the United Nations

    International Nuclear Information System (INIS)

    1964-01-01

    Full text: Ten years ago, on 8 December 1953, President Eisenhower proposed to the General Assembly of the United Nations measures to build 'a new avenue to peace'. This was the beginning of the idea that international understanding can be fostered through peaceful atomic co-operation in an international organization. Re-reading the President's statement ten years later, one is impressed by the continued urgency of his message. What he said in fact was that the nations of the world were living in the shadow of an overwhelming atomic threat and that steps were necessary, even though modest and untried, to break the impasse between the East and the West in the very field which caused the most profound concern - atomic energy. The International Atomic Energy Agency became an institutional reality in 1957, when the first General Conference met with 56 members. It now has 83 members, and a further five nations will become members as soon as statutory formalities are completed. The activity on the part of the Agency during these six years has gradually expanded, although it has fallen short of earlier hopes in certain areas. Time and patience, however, have been required and 1963 foreshadows further progress. Ten years after the proposal of the idea, scientists and statesmen can look back and be gratified that a contribution has been made to international understanding. Scientists and statesmen can look ahead, hopefully, to a future of increasing activity in this special agency to develop co-operation and agreement in the field of atomic energy. (author)

  7. Revealing Atomic-Level Mechanisms of Protein Allostery with Molecular Dynamics Simulations.

    Directory of Open Access Journals (Sweden)

    Samuel Hertig

    2016-06-01

    Full Text Available Molecular dynamics (MD simulations have become a powerful and popular method for the study of protein allostery, the widespread phenomenon in which a stimulus at one site on a protein influences the properties of another site on the protein. By capturing the motions of a protein's constituent atoms, simulations can enable the discovery of allosteric binding sites and the determination of the mechanistic basis for allostery. These results can provide a foundation for applications including rational drug design and protein engineering. Here, we provide an introduction to the investigation of protein allostery using molecular dynamics simulation. We emphasize the importance of designing simulations that include appropriate perturbations to the molecular system, such as the addition or removal of ligands or the application of mechanical force. We also demonstrate how the bidirectional nature of allostery-the fact that the two sites involved influence one another in a symmetrical manner-can facilitate such investigations. Through a series of case studies, we illustrate how these concepts have been used to reveal the structural basis for allostery in several proteins and protein complexes of biological and pharmaceutical interest.

  8. A hybrid algorithm for parallel molecular dynamics simulations

    Science.gov (United States)

    Mangiardi, Chris M.; Meyer, R.

    2017-10-01

    This article describes algorithms for the hybrid parallelization and SIMD vectorization of molecular dynamics simulations with short-range forces. The parallelization method combines domain decomposition with a thread-based parallelization approach. The goal of the work is to enable efficient simulations of very large (tens of millions of atoms) and inhomogeneous systems on many-core processors with hundreds or thousands of cores and SIMD units with large vector sizes. In order to test the efficiency of the method, simulations of a variety of configurations with up to 74 million atoms have been performed. Results are shown that were obtained on multi-core systems with Sandy Bridge and Haswell processors as well as systems with Xeon Phi many-core processors.

  9. Implementation of 3D spatial indexing and compression in a large-scale molecular dynamics simulation database for rapid atomic contact detection

    Directory of Open Access Journals (Sweden)

    Toofanny Rudesh D

    2011-08-01

    Full Text Available Abstract Background Molecular dynamics (MD simulations offer the ability to observe the dynamics and interactions of both whole macromolecules and individual atoms as a function of time. Taken in context with experimental data, atomic interactions from simulation provide insight into the mechanics of protein folding, dynamics, and function. The calculation of atomic interactions or contacts from an MD trajectory is computationally demanding and the work required grows exponentially with the size of the simulation system. We describe the implementation of a spatial indexing algorithm in our multi-terabyte MD simulation database that significantly reduces the run-time required for discovery of contacts. The approach is applied to the Dynameomics project data. Spatial indexing, also known as spatial hashing, is a method that divides the simulation space into regular sized bins and attributes an index to each bin. Since, the calculation of contacts is widely employed in the simulation field, we also use this as the basis for testing compression of data tables. We investigate the effects of compression of the trajectory coordinate tables with different options of data and index compression within MS SQL SERVER 2008. Results Our implementation of spatial indexing speeds up the calculation of contacts over a 1 nanosecond (ns simulation window by between 14% and 90% (i.e., 1.2 and 10.3 times faster. For a 'full' simulation trajectory (51 ns spatial indexing reduces the calculation run-time between 31 and 81% (between 1.4 and 5.3 times faster. Compression resulted in reduced table sizes but resulted in no significant difference in the total execution time for neighbour discovery. The greatest compression (~36% was achieved using page level compression on both the data and indexes. Conclusions The spatial indexing scheme significantly decreases the time taken to calculate atomic contacts and could be applied to other multidimensional neighbor discovery

  10. Implementation of 3D spatial indexing and compression in a large-scale molecular dynamics simulation database for rapid atomic contact detection.

    Science.gov (United States)

    Toofanny, Rudesh D; Simms, Andrew M; Beck, David A C; Daggett, Valerie

    2011-08-10

    Molecular dynamics (MD) simulations offer the ability to observe the dynamics and interactions of both whole macromolecules and individual atoms as a function of time. Taken in context with experimental data, atomic interactions from simulation provide insight into the mechanics of protein folding, dynamics, and function. The calculation of atomic interactions or contacts from an MD trajectory is computationally demanding and the work required grows exponentially with the size of the simulation system. We describe the implementation of a spatial indexing algorithm in our multi-terabyte MD simulation database that significantly reduces the run-time required for discovery of contacts. The approach is applied to the Dynameomics project data. Spatial indexing, also known as spatial hashing, is a method that divides the simulation space into regular sized bins and attributes an index to each bin. Since, the calculation of contacts is widely employed in the simulation field, we also use this as the basis for testing compression of data tables. We investigate the effects of compression of the trajectory coordinate tables with different options of data and index compression within MS SQL SERVER 2008. Our implementation of spatial indexing speeds up the calculation of contacts over a 1 nanosecond (ns) simulation window by between 14% and 90% (i.e., 1.2 and 10.3 times faster). For a 'full' simulation trajectory (51 ns) spatial indexing reduces the calculation run-time between 31 and 81% (between 1.4 and 5.3 times faster). Compression resulted in reduced table sizes but resulted in no significant difference in the total execution time for neighbour discovery. The greatest compression (~36%) was achieved using page level compression on both the data and indexes. The spatial indexing scheme significantly decreases the time taken to calculate atomic contacts and could be applied to other multidimensional neighbor discovery problems. The speed up enables on-the-fly calculation

  11. Index to the United States Atomic Energy Commission's Annual Report to Congress for 1960. Major activities in the atomic energy programs, January 1960 - December 1960

    Energy Technology Data Exchange (ETDEWEB)

    McCone, John A.

    1961-01-31

    This volume contains a name and subject index for the 1960 report of the United States Atomic Energy Commission to Congress. The full semiannual report covers the major unclassified activities of the Commission from January through December 1960.

  12. Index to the United States Atomic Energy Commission's Annual Report to Congress for 1962. Major activities in the atomic energy programs, January 1962 - December 1962

    Energy Technology Data Exchange (ETDEWEB)

    Seaborg, Glenn T.

    1963-01-31

    This volume contains a name and subject index for the 1962 report of the United States Atomic Energy Commission to Congress. The full semiannual report covers the major unclassified activities of the Commission from January through December 1962.

  13. Index to the United States Atomic Energy Commission's Annual Report to Congress for 1959. Major activities in the atomic energy programs, January 1959 - December 1959

    Energy Technology Data Exchange (ETDEWEB)

    McCone, John A.

    1960-01-31

    This volume contains a name and subject index for the 1959 report of the United States Atomic Energy Commission to Congress. The full semiannual report covers the major unclassified activities of the Commission from January through December 1959.

  14. Cucurbit[6]uril: A Possible Host for Noble Gas Atoms.

    Science.gov (United States)

    Pan, Sudip; Mandal, Subhajit; Chattaraj, Pratim K

    2015-08-27

    Density functional and ab initio molecular dynamics studies are carried out to investigate the stability of noble gas encapsulated cucurbit[6]uril (CB[6]) systems. Interaction energy, dissociation energy and dissociation enthalpy are calculated to understand the efficacy of CB[6] in encapsulating noble gas atoms. CB[6] could encapsulate up to three Ne atoms having dissociation energy (zero-point energy corrected) in the range of 3.4-4.1 kcal/mol, whereas due to larger size, only one Ar or Kr atom encapsulated analogues would be viable. The dissociation energy value for the second Ar atom is only 1.0 kcal/mol. On the other hand, the same for the second Kr is -0.5 kcal/mol, implying the instability of the system. The noble gas dissociation processes are endothermic in nature, which increases gradually along Ne to Kr. Kr encapsulated analogue is found to be viable at room temperature. However, low temperature is needed for Ne and Ar encapsulated analogues. The temperature-pressure phase diagram highlights the region in which association and dissociation processes of Kr@CB[6] would be favorable. At ambient temperature and pressure, CB[6] may be used as an effective noble gas carrier. Wiberg bond indices, noncovalent interaction indices, electron density, and energy decomposition analyses are used to explore the nature of interaction between noble gas atoms and CB[6]. Dispersion interaction is found to be the most important term in the attraction energy. Ne and Ar atoms in one Ng entrapped analogue are found to stay inside the cavity of CB[6] throughout the simulation at 298 K. However, during simulation Ng2 units in Ng2@CB[6] flip toward the open faces of CB[6]. After 1 ps, one Ne atom of Ne3@CB[6] almost reaches the open face keeping other two Ne atoms inside. At lower temperature (77 K), all the Ng atoms in Ngn@CB[6] remain well inside the cavity of CB[6] throughout the simulation time (1 ps).

  15. Evolution of atomic-scale surface structures during ion bombardment: A fractal simulation

    International Nuclear Information System (INIS)

    Shaheen, M.A.; Ruzic, D.N.

    1993-01-01

    Surfaces of interest in microelectronics have been shown to exhibit fractal topographies on the atomic scale. A model utilizing self-similar fractals to simulate surface roughness has been added to the ion bombardment code TRIM. The model has successfully predicted experimental sputtering yields of low energy (less then 1000 eV) Ar on Si and D on C using experimentally determined fractal dimensions. Under ion bombardment the fractal surface structures evolve as the atoms in the collision cascade are displaced or sputtered. These atoms have been tracked and the evolution of the surface in steps of one monolayer of flux has been determined. The Ar--Si system has been studied for incidence energies of 100 and 500 eV, and incidence angles of 0 degree, 30 degree, and 60 degree. As expected, normally incident ion bombardment tends to reduce the roughness of the surface, whereas large angle ion bombardment increases the degree of surface roughness. Of particular interest though, the surfaces are still locally self-similar fractals after ion bombardment and a steady state fractal dimension is reached, except at large angles of incidence

  16. Early Atomism

    Indian Academy of Sciences (India)

    https://www.ias.ac.in/article/fulltext/reso/015/10/0905-0925. Keywords. Atomic theory; Avogadro's hypothesis; atomic weights; periodic table; valence; molecular weights; molecular formula; isomerism. Author Affiliations. S Ramasesha1. Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012, ...

  17. Dislocations and elementary processes of plasticity in FCC metals: atomic scale simulations; Dislocations et processus elementaires de la plasticite dans les metaux CFC: apports des simulations a l'echelle atomique

    Energy Technology Data Exchange (ETDEWEB)

    Rodney, D

    2000-07-01

    We present atomic-scale simulations of two elementary processes of FCC crystal plasticity. The first study consists in the simulation by molecular dynamics, in a nickel crystal, of the interactions between an edge dislocation and glissile interstitial loops of the type that form under irradiation in displacement cascades. The simulations show various atomic-scale interaction processes leading to the absorption and drag of the loops by the dislocation. These reactions certainly contribute to the formation of the 'clear bands' observed in deformed irradiated materials. The simulations also allow to study quantitatively the role of the glissile loops in irradiation hardening. In particular, dislocation unpinning stresses for certain pinning mechanisms are evaluated from the simulations. The second study consists first in the generalization in three dimensions of the quasi-continuum method (QCM), a multi-scale simulation method which couples atomistic techniques and the finite element method. In the QCM, regions close to dislocation cores are simulated at the atomic-scale while the rest of the crystal is simulated with a lower resolution by means of a discretization of the displacement fields using the finite element method. The QCM is then tested on the simulation of the formation and breaking of dislocation junctions in an aluminum crystal. Comparison of the simulations with an elastic model of dislocation junctions shows that the structure and strength of the junctions are dominated by elastic line tension effects, as is assumed in classical theories. (author)

  18. New developments on Monte Carlo simulation code for the calculation of Atom Displacements Induced rates by High Energy Electrons in Solid Materials

    International Nuclear Information System (INIS)

    Damiani, Daniela D.; Cruz, Carlos M.; Pinnera, Ibrahin; Abreu, Yamiel; Leyva, Antonio

    2015-01-01

    New developments and simulations on regard to the interactions of incident gamma radiation over solids materials using the MCSAD (Monte Carlo Simulation of Atom Displacement) code are presented. In this code Monte Carlo algorithms are applied in order to sample all electrons and gamma interaction processes occurring during their transport through a solid target, especially those connected to the output of atom displacements events. Particularly, it is calculated the limit angle to elastic scattering for the electrons on a new approach, which allows correctly the splitting of the electron single processes at higher scattering angles. On this way, the probability of single electron scattering processes transferring high recoil atomic energy leading to atom displacement effects is calculated and consequently sampled in the MCSAD code. In addition, it is considered some other new theoretical aspects in order to improve previous versions, like the one concerning the selection of threshold energy for displacements at a given atom site in dependence of the atom recoil direction. (Author)

  19. Dynamic simulation of hydrogen isotope distillation unit

    International Nuclear Information System (INIS)

    Le Lann, J.M.; Latge, C.; Joulia, X.; Sere-Peyrigain, P.

    1995-01-01

    Dynamic simulation of hydrogen isotope distillation unit involved in the complex environment of a fusion power plant can be a powerful technique in view to analyze the tritium hazard potential. In this paper, issues related to the development of such a dynamic simulator with model formulation and the numerical treatment of the resulting Differential-Algebraic equation (DAE) system are properly adressed. The typical dynamic characteristics of such columns are quantitatively and qualitatively enlighted on case study with very large disturbances. The developed system has proven to be beneficial for understanding the dynamic behaviour and further for developing control schemes. (orig.)

  20. Dynamic simulation of hydrogen isotope distillation unit

    International Nuclear Information System (INIS)

    Le Lann, J.M.; Joulia, X.; Sere-Peyrigain, P.

    1994-01-01

    Dynamic simulation of hydrogen isotope distillation unit involved in the complex environment of a fusion power plant can be a powerful technique in view to analyze the tritium hazard potential. Issues related to the development of such a dynamic simulator with model formulation and the numerical treatment of the resulting Differential-Algebraic equation (DAE) system are properly addressed. The typical dynamic characteristics of such columns are quantitatively and qualitatively enlightened on case study with very large disturbances. The developed system has proven to be beneficial for understanding the dynamic behaviour and further for developing control schemes. (author) 12 refs.; 4 figs

  1. Report and accounts of the United Kingdom Atomic Energy Authority for the year ended 31 March 1986

    International Nuclear Information System (INIS)

    1986-03-01

    The report and accounts of the United Kingdom Atomic Energy Authority for the year ended 31 March 1986 is presented. The contents include: a) a general report, b) technical report, c) facilities, expertise and organisation, d) accounts. (UK)

  2. Simulation of SONGS unit 2/3 NSSS with RETACT

    International Nuclear Information System (INIS)

    Fakory, M.R.; Olmos, J.

    1991-01-01

    RETACT Code which is a major code for real time simulation of thermal-hydraulic phenomena has been enhanced and configured for the first time for Simulation of the Nuclear Steam Supply System (NSSS) of C-E designed PWRs at San Onofre Nuclear Generating Station. SONGS Unit 2/3 Simulator was upgraded for thermal-hydraulic and containment models as well as the instructor station. In this paper the simulator results for various transients and accidents were benchmarked against plant data, the comparison for some of the benchmarkings including steam generator level swell/shrink, and loss-of-coolant accident are presented

  3. A simulation of probabilistic wildfire risk components for the continental United States

    Science.gov (United States)

    Mark A. Finney; Charles W. McHugh; Isaac C. Grenfell; Karin L. Riley; Karen C. Short

    2011-01-01

    This simulation research was conducted in order to develop a large-fire risk assessment system for the contiguous land area of the United States. The modeling system was applied to each of 134 Fire Planning Units (FPUs) to estimate burn probabilities and fire size distributions. To obtain stable estimates of these quantities, fire ignition and growth was simulated for...

  4. Upgrade of KNPEC no.2 Simulator for Kori Unit 3 Power Uprating

    Energy Technology Data Exchange (ETDEWEB)

    Hong, Jin-Hyuk; Lee, Seung-Ho [KEPRI, Daejeon (Korea, Republic of)

    2007-07-01

    Kori-Unit 3 and 4 is preparing the operation of the power-uprating (2900MWt), and therefore the Korea regulatory body(KINS) requested the operator training with the simulator reflecting the power-uprating. As a result of the intensive research and expertise of KEPRI on the simulators, KEPRI accomplished the upgrade project of KNPEC no.2 simulator for Kori-Unit 3 power-uprating. This project includes various high-tech methods incorporating - realtime neutronics model based on MASTER (Multi-purpose Analyzer for Static and Transient Effects of Reactors) code, best-estimate neutronics code by the KINS, (By using the RMASTER, the precision of the simulation of the neutron behaviors in the core is highly improved.) - betterment of the reactor coolant system and the balance-of-plant system - modification of the corresponding setpoints due to the power-uprating And the acceptance test procedure (ATP) was successfully carried out through the integration of system models and its performance tests. Through the success of this project, the operator training for the power uprating of the Kori-Unit 3 will be accomplished before its power operation and, after all, this simulator will contribute to the safe operation for the power-uprating of the Kori-Unit 3 and 4.

  5. Application of the visual system analyzer (ViSA): simulation of the steam generator tube rupture event at Ulchin unit 4

    International Nuclear Information System (INIS)

    Lee, S.W.; Kim, K.D.; Hwang, M.K.; Jeong, J.J.

    2004-01-01

    Korea Atomic Energy Research Institute (KAERI) has developed the Visual System Analyzer (ViSA) based on the best-estimate (B-E) codes, MARS and RETRAN-3D. The key features of ViSA are: (1) The use of the same input and the same level of accuracy as the original codes is guaranteed (2) Users can design their own plant mimic by a drag-and-drop from the provided indicators (3) The on-line interactive control enables users to simulate the operator's actions (4) The nodalization window is designed to display the transient temperature and void distributions. ViSA is composed of two parts; the B-E code with plant input and the Graphic User Interface (GUI) that includes the plant mimic and an interactive control function, etc. The calculation results of the B-E code are transferred to a user via the GUI and a user can apply the operator action to the B-E code using an interactive control function. Therefore, it is not necessary to prepare complex control input data to simulate the various manual operations which may occur during the plant transient. In this study, the Steam Generator Tube Rupture (SGTR) Accident, which occurred at Ulchin Unit 4 in April 2002, has been simulated using ViSA and the simulation results are compared with the measured plant data. The RETRAN-3D plant input data used in this simulation is a genetic input deck prepared for the simulation from a normal operation condition to a Small-Break LOCA. From the results of the SGTR simulation, we found that the GUI functions of ViSA and the input data for Ulchin Unit 4 have enough effectiveness and soundness. (author)

  6. Simulation and understanding of atomic and molecular quantum crystals

    Science.gov (United States)

    Cazorla, Claudio; Boronat, Jordi

    2017-07-01

    Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (He 4 and Ne), molecular solids (H2 and CH4 ), and some ionic (LiH), covalent (graphite), and metallic (Li) crystals can be explained only in terms of quantum nuclear effects (QNE). A detailed comprehension of the nature of quantum solids is critical for achieving progress in a number of fundamental and applied scientific fields such as planetary sciences, hydrogen storage, nuclear energy, quantum computing, and nanoelectronics. This review describes the current physical understanding of quantum crystals formed by atoms and small molecules, as well as the wide palette of simulation techniques that are used to investigate them. Relevant aspects in these materials such as phase transformations, structural properties, elasticity, crystalline defects, and the effects of reduced dimensionality are discussed thoroughly. An introduction to quantum Monte Carlo techniques, which in the present context are the simulation methods of choice, and other quantum simulation approaches (e.g., path-integral molecular dynamics and quantum thermal baths) is provided. The overarching objective of this article is twofold: first, to clarify in which crystals and physical situations the disregard of QNE may incur in important bias and erroneous interpretations. And second, to promote the study and appreciation of QNE, a topic that traditionally has been treated in the context of condensed matter physics, within the broad and interdisciplinary areas of materials science.

  7. Modelling and simulation of containment on full scope simulator for Qinshan 300 MW Nuclear Power Unit

    International Nuclear Information System (INIS)

    Zou Tingyun

    1996-01-01

    A multi-node containment thermal-hydraulic model has been developed and adapted in Full Scope Simulator for Qinshan 300 MW Nuclear Power Unit with good realtime simulation effects. Containment pressure for LBLOCA calculated by the model is well agreed with those of CONTEMPT-4/MOD3

  8. The determination of magnesium in simulated PWR coolant by graphite furnace atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Gatford, C.; Torrance, K.

    1988-06-01

    The determination of magnesium in simulated PWR coolant has been investigated by graphite furnace atomic absorption spectrometry with atomization from a L'vov platform. The presence of boric acid in the coolant suppresses the magnesium absorption to such an extent that removal of the boron is necessary and three variations of a methyl borate volatilization technique for the in situ removal of boron from the sample platform were investigated. This work has shown that dilution of the sample with an equal volume of acidified methanol and volatilization of the methyl borate was adequate for the determination of magnesium in coolant samples containing up to 2000 mg 1 -1 of boron. In simulated coolant samples containing 25 and 4 μg 1 -1 of magnesium, positive biases of about 2 and 0.5 μg 1 -1 were measured and these errors were considered to be due to contamination. The limit of detection in the presence of 100 and 2000 mg 1 -1 boron were 0.14 and 0.93 μg 1 -1 respectively. These performance characteristics suggest the method is completely acceptable for monitoring the chemical purity of PWR coolant and associated waters containing boric acid. If, however, more precise analyses were to be required for research purposes then any significant improvement in the above figures would require increased purity of reagents, clean-room conditions to reduce contamination and a more versatile atomic absorption spectrophotometer. (author)

  9. The Strength of Chaos: Accurate Simulation of Resonant Electron Scattering by Many-Electron Ions and Atoms in the Presence of Quantum Chaos

    Science.gov (United States)

    2017-01-20

    AFRL-AFOSR-JP-TR-2017-0012 The Strength of Chaos : accurate simulation of resonant electron scattering by many-electron ions and atoms in the presence...of quantum chaos Igor Bray CURTIN UNIVERSITY OF TECHNOLOGY Final Report 01/20/2017 DISTRIBUTION A: Distribution approved for public release. AF...SUBTITLE The Strength of Chaos : accurate simulation of resonant electron scattering by many- electron ions and atoms in the presence of quantum chaos

  10. Protocol Additional to the agreement between the United Kingdom of Great Britain and Northern Ireland, the European Atomic Energy Community and the International Atomic Energy Agency for the application of safeguards in the United Kingdom of Great Britain and Northern Ireland in connection with the Treaty on the Non-Proliferation of Nuclear Weapons

    International Nuclear Information System (INIS)

    2005-01-01

    The text of the Protocol Additional to the Agreement between the United Kingdom of Great Britain and Northern Ireland, the European Atomic Energy Community and the International Atomic Energy Agency for the Application of Safeguards in the United Kingdom of Great Britain and Northern Ireland in Connection with the Treaty on the Non-Proliferation of Nuclear Weapons is reproduced in the Annex to this document for the information of all Members. The Additional Protocol was approved by the Board of Governors on 11 June 1998. It was signed in Vienna on 22 September 1998. Pursuant to Article 17 of the Additional Protocol, the Protocol entered into force on 30 April 2004, the date on which the Agency received written notification that the European Atomic Energy Community and the United Kingdom had met their respective internal requirements for entry into force

  11. Quantum simulation of conductivity plateaux and fractional quantum Hall effect using ultracold atoms

    International Nuclear Information System (INIS)

    Barberán, Nuria; García-March, Miguel Angel; Taron, Josep; Dagnino, Daniel; Trombettoni, Andrea; Lewenstein, Maciej

    2015-01-01

    We analyze the role of impurities in the fractional quantum Hall effect using a highly controllable system of ultracold atoms. We investigate the mechanism responsible for the formation of plateaux in the resistivity/conductivity as a function of the applied magnetic field in the lowest Landau level regime. To this aim, we consider an impurity immersed in a small cloud of an ultracold quantum Bose gas subjected to an artificial magnetic field. We consider scenarios corresponding to experimentally realistic systems with gauge fields induced by rotation of the trapping parabolic potential. Systems of this kind are adequate to simulate quantum Hall effects in ultracold atom setups. We use exact diagonalization for few atoms and to emulate transport equations, we analyze the time evolution of the system under a periodic perturbation. We provide a theoretical proposal to detect the up-to-now elusive presence of strongly correlated states related to fractional filling factors in the context of ultracold atoms. We analyze the conditions under which these strongly correlated states are associated with the presence of the resistivity/conductivity plateaux. Our main result is the presence of a plateau in a region, where the transfer between localized and non-localized particles takes place, as a necessary condition to maintain a constant value of the resistivity/conductivity as the magnetic field increases. (paper)

  12. The energetic NeUtral Atom Detector Unit (NUADU) for China's Double Star Mission and its calibration

    Energy Technology Data Exchange (ETDEWEB)

    McKenna-Lawlor, Susan E-mail: stil@may.ie; Balaz, Jan; Strharsky, Igor; Barabash, Stas; Brinkfeldt, Klas; Li Lu; Shen Chao; Shi Jiankui; Zong Qingang; Kudela, Karel; Fu Suiyan; Roelof, E.C.; Brandt, Pontus C. son; Dandouras, Iannis

    2004-09-11

    An account is provided of an advanced Energetic NeUtral Atom Detector Unit (NUADU) designed for China's Double Star Mission. Special emphasis is given to describing the detector head of the instrument and its calibration.

  13. Micromagnetic simulations using Graphics Processing Units

    International Nuclear Information System (INIS)

    Lopez-Diaz, L; Aurelio, D; Torres, L; Martinez, E; Hernandez-Lopez, M A; Gomez, J; Alejos, O; Carpentieri, M; Finocchio, G; Consolo, G

    2012-01-01

    The methodology for adapting a standard micromagnetic code to run on graphics processing units (GPUs) and exploit the potential for parallel calculations of this platform is discussed. GPMagnet, a general purpose finite-difference GPU-based micromagnetic tool, is used as an example. Speed-up factors of two orders of magnitude can be achieved with GPMagnet with respect to a serial code. This allows for running extensive simulations, nearly inaccessible with a standard micromagnetic solver, at reasonable computational times. (topical review)

  14. Core followup studies of the Tarapur Reactors with the three dimensional BWR simulator COMTEG

    Energy Technology Data Exchange (ETDEWEB)

    Dwivedi, S. R.; Jagannathan, V.; Mohanakrishnan, P.; Srinivasan, K. R.; Rastogi, B. P.

    1976-07-01

    Both the units of the Tarapur Atomic Power Station started operation in the year 1969. Since then, these units have completed three cycles. For efficient operation and fuel management of these reactors, a three dimensional BWR simulator COMETG has been developed. The reactors are closely being followed using the simulator. The detailed analyses for cycle 3/4 operation of both the units are described in the paper. The results show very good agreement between calculated and measured values. It is concluded that reactor core behaviour could be predicted in a satisfactory manner with the core simulator COMETG.

  15. PyMUS: Python-Based Simulation Software for Virtual Experiments on Motor Unit System.

    Science.gov (United States)

    Kim, Hojeong; Kim, Minjung

    2018-01-01

    We constructed a physiologically plausible computationally efficient model of a motor unit and developed simulation software that allows for integrative investigations of the input-output processing in the motor unit system. The model motor unit was first built by coupling the motoneuron model and muscle unit model to a simplified axon model. To build the motoneuron model, we used a recently reported two-compartment modeling approach that accurately captures the key cell-type-related electrical properties under both passive conditions (somatic input resistance, membrane time constant, and signal attenuation properties between the soma and the dendrites) and active conditions (rheobase current and afterhyperpolarization duration at the soma and plateau behavior at the dendrites). To construct the muscle unit, we used a recently developed muscle modeling approach that reflects the experimentally identified dependencies of muscle activation dynamics on isometric, isokinetic and dynamic variation in muscle length over a full range of stimulation frequencies. Then, we designed the simulation software based on the object-oriented programing paradigm and developed the software using open-source Python language to be fully operational using graphical user interfaces. Using the developed software, separate simulations could be performed for a single motoneuron, muscle unit and motor unit under a wide range of experimental input protocols, and a hierarchical analysis could be performed from a single channel to the entire system behavior. Our model motor unit and simulation software may represent efficient tools not only for researchers studying the neural control of force production from a cellular perspective but also for instructors and students in motor physiology classroom settings.

  16. First Principles Simulation of a Ceramic/ Metal Interface with Misfit

    International Nuclear Information System (INIS)

    Benedek, R.; Alavi, A.; Seidman, D. N.; Yang, L. H.; Muller, D. A.; Woodward, C.

    2000-01-01

    The relaxed atomic structure of a model ceramic/metal interface, {222}MgO/Cu , is simulated, including lattice constant mismatch, using first principles local-density functional theory plane wave pseudopotential methods. The 399-atom computational unit cell contains 36 O and 49 Cu atoms per layer in accordance with the 7/6 ratio of MgO to Cu lattice constants. The atomic layers on both sides of the interface warp to optimize the local bonding. The interface adhesive energy is calculated. The interface electronic structure is found to vary appreciably with the local environment. (c) 2000 The American Physical Society

  17. Dynamic simulation of the NET In-Vessel Handling Unit

    International Nuclear Information System (INIS)

    Reim, J.

    1991-01-01

    During the conceptual design phase of the Next European Torus (NET) a large remote maintenance transporter system, the In-Vessel Handling Unit (IVHU), is being developed. It consists of an articulated boom with four rotational joints, which is mounted on a carrier outside the vessel. This boom will be able to carry master-slave manipulators or special work units. The engineering design is supported by dynamic computations. Main topics of the dynamic simulation are the evaluation of IVHU performance, selection and optimisation of the actuator design and of the control algorithms. This simulation task requires full three-dimensional modelling regarding structural elasticity and non-linear actuator dynamics. The Multibody dynamics of the transporter system are modelled with a commerical analysis package. Elastic links and a precise dynamic actuator model are introduced by applied forces, spring elements and differential equations. The actuator model comprises electric motors, gears and linear control algorithms. Non-linear effects which have an influence on control stability and accuracy are taken into account. Most important effects are backlash and static friction. The simulations concentrate on test and optimisation of the control layout and performance studies for critical remote handling tasks. Simulations for control layout and critical remote maintenance tasks correspond to the design objectives of the transporter system. (orig.)

  18. HAADF-STEM atom counting in atom probe tomography specimens: Towards quantitative correlative microscopy.

    Science.gov (United States)

    Lefebvre, W; Hernandez-Maldonado, D; Moyon, F; Cuvilly, F; Vaudolon, C; Shinde, D; Vurpillot, F

    2015-12-01

    The geometry of atom probe tomography tips strongly differs from standard scanning transmission electron microscopy foils. Whereas the later are rather flat and thin (atom probe tomography specimens. Based on simulations (electron probe propagation and image simulations), the possibility to apply quantitative high angle annular dark field scanning transmission electron microscopy to of atom probe tomography specimens has been tested. The influence of electron probe convergence and the benefice of deconvolution of electron probe point spread function electron have been established. Atom counting in atom probe tomography specimens is for the first time reported in this present work. It is demonstrated that, based on single projections of high angle annular dark field imaging, significant quantitative information can be used as additional input for refining the data obtained by correlative analysis of the specimen in APT, therefore opening new perspectives in the field of atomic scale tomography. Copyright © 2015 Elsevier B.V. All rights reserved.

  19. Simulation of nucleation and growth of atomic layer deposition phosphorus for doping of advanced FinFETs

    International Nuclear Information System (INIS)

    Seidel, Thomas E.; Goldberg, Alexander; Halls, Mat D.; Current, Michael I.

    2016-01-01

    Simulations for the nucleation and growth of phosphorus films were carried out using density functional theory. The surface was represented by a Si 9 H 12 truncated cluster surface model with 2 × 1-reconstructured (100) Si-OH terminations for the initial reaction sites. Chemistries included phosphorous halides (PF 3 , PCl 3 , and PBr 3 ) and disilane (Si 2 H 6 ). Atomic layer deposition (ALD) reaction sequences were illustrated with three-dimensional molecular models using sequential PF 3 and Si 2 H 6 reactions and featuring SiFH 3 as a byproduct. Exothermic reaction pathways were developed for both nucleation and growth for a Si-OH surface. Energetically favorable reactions for the deposition of four phosphorus atoms including lateral P–P bonding were simulated. This paper suggests energetically favorable thermodynamic reactions for the growth of elemental phosphorus on (100) silicon. Phosphorus layers made by ALD are an option for doping advanced fin field-effect transistors (FinFETs). Phosphorus may be thermally diffused into the silicon or recoil knocked in; simulations of the recoil profile of phosphorus into a FinFET surface are illustrated

  20. Examining the origins of the hydration force between lipid bilayers using all-atom simulations.

    Science.gov (United States)

    Gentilcore, Anastasia N; Michaud-Agrawal, Naveen; Crozier, Paul S; Stevens, Mark J; Woolf, Thomas B

    2010-05-01

    Using 237 all-atom double bilayer simulations, we examined the thermodynamic and structural changes that occur as a phosphatidylcholine lipid bilayer stack is dehydrated. The simulated system represents a micropatch of lipid multilayer systems that are studied experimentally using surface force apparatus, atomic force microscopy and osmotic pressure studies. In these experiments, the hydration level of the system is varied, changing the separation between the bilayers, in order to understand the forces that the bilayers feel as they are brought together. These studies have found a curious, strongly repulsive force when the bilayers are very close to each other, which has been termed the "hydration force," though the origins of this force are not clearly understood. We computationally reproduce this repulsive, relatively free energy change as bilayers come together and make qualitative conclusions as to the enthalpic and entropic origins of the free energy change. This analysis is supported by data showing structural changes in the waters, lipids and salts that have also been seen in experimental work. Increases in solvent ordering as the bilayers are dehydrated are found to be essential in causing the repulsion as the bilayers come together.

  1. Molecular dynamics simulation of chemical sputtering of hydrogen atom on layer structured graphite

    International Nuclear Information System (INIS)

    Ito, A.; Wang, Y.; Irle, S.; Morokuma, K.; Nakamura, H.

    2008-10-01

    Chemical sputtering of hydrogen atom on graphite was simulated using molecular dynamics. Especially, the layer structure of the graphite was maintained by interlayer intermolecular interaction. Three kinds of graphite surfaces, flat (0 0 0 1) surface, armchair (1 1 2-bar 0) surface and zigzag (1 0 1-bar 0) surface, are dealt with as targets of hydrogen atom bombardment. In the case of the flat surface, graphene layers were peeled off one by one and yielded molecules had chain structures. On the other hand, C 2 H 2 and H 2 are dominant yielded molecules on the armchair and zigzag surfaces, respectively. In addition, the interaction of a single hydrogen isotope on a single graphene is investigated. Adsorption, reflection and penetration rates are obtained as functions of incident energy and explain hydrogen retention on layered graphite. (author)

  2. Simulated non-contact atomic force microscopy for GaAs surfaces based on real-space pseudopotentials

    International Nuclear Information System (INIS)

    Kim, Minjung; Chelikowsky, James R.

    2014-01-01

    We simulate non-contact atomic force microscopy (AFM) with a GaAs(1 1 0) surface using a real-space ab initio pseudopotential method. While most ab initio simulations include an explicit model for the AFM tip, our method does not introduce the tip modeling step. This approach results in a considerable reduction of computational work, and also provides complete AFM images, which can be directly compared to experiment. By analyzing tip-surface interaction forces in both our results and previous ab initio simulations, we find that our method provides very similar force profile to the pure Si tip results. We conclude that our method works well for systems in which the tip is not chemically active.

  3. Simulation of primary fuel atomization processes at subcritical pressures.

    Energy Technology Data Exchange (ETDEWEB)

    Arienti, Marco

    2013-06-01

    This report documents results from an LDRD project for the first-principles simulation of the early stages of spray formation (primary atomization). The first part describes a Cartesian embedded-wall method for the calculation of flow internal to a real injector in a fully coupled primary calculation. The second part describes the extension to an all-velocity formulation by introducing a momentum-conservative semi-Lagrangian advection and by adding a compressible term in the Poissons equation. Accompanying the description of the new algorithms are verification tests for simple two-phase problems in the presence of a solid interface; a validation study for a scaled-up multi-hole Diesel injector; and demonstration calculations for the closing and opening transients of a single-hole injector and for the high-pressure injection of liquid fuel at supersonic velocity.

  4. Protocol Additional to the Agreement between the United States of America and the International Atomic Energy Agency for the Application of Safeguards in the United States of America

    International Nuclear Information System (INIS)

    2009-01-01

    The text of the Protocol Additional to the Agreement between the United States of America and the International Atomic Energy Agency for the Application of Safeguards in the United States of America is reproduced in this document for the information of all Members. The Board of Governors approved the Additional Protocol on 11 June 1998. It was signed in Vienna on 12 June 1998

  5. Theoretical simulations of atomic and polyatomic bombardment of an organic overlayer on a metallic substrate

    CERN Document Server

    Krantzman, K D; Delcorte, A; Garrison, B J

    2003-01-01

    Our previous molecular dynamics simulations on initial test systems have laid the foundation for understanding some of the effects of polyatomic bombardment. In this paper, we describe simulations of the bombardment of a more realistic model system, an overlayer of sec-butyl-terminated polystyrene tetramers on a Ag left brace 1 1 1 right brace substrate. We have used this model system to study the bombardment with Xe and SF sub 5 projectiles at kinetic energies ranging from 0.50 to 5.0 keV. SF sub 5 sputters more molecules than Xe, but a higher percentage of these are damaged rather than ejected intact when the bombarding energy is greater than 0.50 keV. Therefore, at energies comparable to experimental values, the efficiency, measured as the yield-to-damage ratio, is greater with Xe than SF sub 5. Stable and intact molecules are generally produced by upward moving substrate atoms, while fragments are produced by the upward and lateral motion of reflected projectile atoms and fragments from the target molecul...

  6. An MD simulation of interactions between self-interstitial atoms and edge dislocation in bcc transition metals

    Energy Technology Data Exchange (ETDEWEB)

    Kamiyama, H. (Aomori Public College, 153-4 Yamazaki, Goushi-zawa, Aomori 030-01 (Japan)); Rafii-Tabar, H. (Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980 (Japan)); Kawazoe, Y. (Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980 (Japan)); Matsui, H. (Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980 (Japan))

    1994-09-01

    According to our model on the mechanism of dislocation bias reduction based on the interaction of dumbbell self-interstitial atoms (SIAs) with dislocation, the bias is significantly different depending on the dumbbell configuration in the dislocation strain field. A large-scale molecular dynamics (MD) simulation is performed to reveal the stability and the mechanism of diffusion of dumbbell SIAs near the edge dislocation core in bcc iron. Most SIAs take the crowdion configuration parallel to the Burgers vector in the expansion side of the dislocation. Such crowdions are stable in the temperature range of this simulation, i.e. between 373 and 473 K, making one-dimensional random to-and-fro motion parallel to the dislocation Burgers vector staying at several atomic layers below'' the dislocation core. This means that the SIA does not approach the dislocation core. These results suggest that the stable configuration of SIAs is seriously affected by the dislocation resulting in a reduction of bias factor. ((orig.))

  7. An MD simulation of interactions between self-interstitial atoms and edge dislocation in bcc transition metals

    International Nuclear Information System (INIS)

    Kamiyama, H.; Rafii-Tabar, H.; Kawazoe, Y.; Matsui, H.

    1994-01-01

    According to our model on the mechanism of dislocation bias reduction based on the interaction of dumbbell self-interstitial atoms (SIAs) with dislocation, the bias is significantly different depending on the dumbbell configuration in the dislocation strain field. A large-scale molecular dynamics (MD) simulation is performed to reveal the stability and the mechanism of diffusion of dumbbell SIAs near the edge dislocation core in bcc iron. Most SIAs take the crowdion configuration parallel to the Burgers vector in the expansion side of the dislocation. Such crowdions are stable in the temperature range of this simulation, i.e. between 373 and 473 K, making one-dimensional random to-and-fro motion parallel to the dislocation Burgers vector staying at several atomic layers ''below'' the dislocation core. This means that the SIA does not approach the dislocation core. These results suggest that the stable configuration of SIAs is seriously affected by the dislocation resulting in a reduction of bias factor. ((orig.))

  8. PyMUS: Python-Based Simulation Software for Virtual Experiments on Motor Unit System

    Directory of Open Access Journals (Sweden)

    Hojeong Kim

    2018-04-01

    Full Text Available We constructed a physiologically plausible computationally efficient model of a motor unit and developed simulation software that allows for integrative investigations of the input–output processing in the motor unit system. The model motor unit was first built by coupling the motoneuron model and muscle unit model to a simplified axon model. To build the motoneuron model, we used a recently reported two-compartment modeling approach that accurately captures the key cell-type-related electrical properties under both passive conditions (somatic input resistance, membrane time constant, and signal attenuation properties between the soma and the dendrites and active conditions (rheobase current and afterhyperpolarization duration at the soma and plateau behavior at the dendrites. To construct the muscle unit, we used a recently developed muscle modeling approach that reflects the experimentally identified dependencies of muscle activation dynamics on isometric, isokinetic and dynamic variation in muscle length over a full range of stimulation frequencies. Then, we designed the simulation software based on the object-oriented programing paradigm and developed the software using open-source Python language to be fully operational using graphical user interfaces. Using the developed software, separate simulations could be performed for a single motoneuron, muscle unit and motor unit under a wide range of experimental input protocols, and a hierarchical analysis could be performed from a single channel to the entire system behavior. Our model motor unit and simulation software may represent efficient tools not only for researchers studying the neural control of force production from a cellular perspective but also for instructors and students in motor physiology classroom settings.

  9. Intensive care unit nurses' evaluation of simulation used for team training.

    Science.gov (United States)

    Ballangrud, Randi; Hall-Lord, Marie Louise; Hedelin, Birgitta; Persenius, Mona

    2014-07-01

    To implement a simulation-based team training programme and to investigate intensive care nurses' evaluations of simulation used for team training. Simulation-based training is recommended to make health care professionals aware of and understand the importance of teamwork related to patient safety. The study was based on a questionnaire evaluation design. A total of 63 registered nurses were recruited: 53 from seven intensive care units in four hospitals in one hospital trust and 10 from an intensive care postgraduate education programme. After conducting a simulation-based team training programme with two scenarios related to emergency situations in the intensive care, the participants evaluated each simulation activity with regard to: (i) outcome of satisfaction and self-confidence in learning, (ii) implementation of educational practice and (iii) simulation design/development. Intensive care nurses were highly satisfied with their simulation-based learning, and they were mostly in agreement with the statements about self-confidence in learning. They were generally positive in their evaluation of the implementation of the educational practice and the simulation design/development. Significant differences were found with regard to scenario roles, prior simulation experience and area of intensive care practice. The study indicates a positive reception of a simulation-based programme with regard to team training in emergency situations in an intensive care unit. The findings may motivate and facilitate the use of simulation for team training to promote patient safety in intensive care and provide educators with support to develop and improve simulation-based training programmes. © 2013 British Association of Critical Care Nurses.

  10. Sub-Angstrom Atomic-Resolution Imaging of Heavy Atoms to Light Atoms

    Energy Technology Data Exchange (ETDEWEB)

    O' Keefe, Michael A.; Shao-Horn, Yang

    2003-05-23

    Three decades ago John Cowley and his group at ASU achieved high-resolution electron microscope images showing the crystal unit cell contents at better than 4Angstrom resolution. Over the years, this achievement has inspired improvements in resolution that have enabled researchers to pinpoint the positions of heavy atom columns within the cell. More recently, this ability has been extended to light atoms as resolution has improved. Sub-Angstrom resolution has enabled researchers to image the columns of light atoms (carbon, oxygen and nitrogen) that are present in many complex structures. By using sub-Angstrom focal-series reconstruction of the specimen exit surface wave to image columns of cobalt, oxygen, and lithium atoms in a transition metal oxide structure commonly used as positive electrodes in lithium rechargeable batteries, we show that the range of detectable light atoms extends to lithium. HRTEM at sub-Angstrom resolution will provide the essential role of experimental verification for the emergent nanotech revolution. Our results foreshadow those to be expected from next-generation TEMs with Cs-corrected lenses and monochromated electron beams.

  11. Computation of Ion Charge State Distributions After Inner-shell Ionization in Ne, Ar and Kr Atoms Using Monte Carlo Simulation

    International Nuclear Information System (INIS)

    Ahmed Ghoneim, Adel Aly; Ghoneim, Adel A.; Al-Zanki, Jasem M.; El-Essawy, Ashraf H.

    2009-01-01

    Atomic reorganization starts by filling the initially inner-shell vacancy by a radiative transition (x-ray) or by a non-radiative transition (Auger and Coster-Kronig processes). New vacancies created during this atomic reorganization may in turn be filled by further radiative and non-radiative transitions until all vacancies reach the outermost occupied shells. The production of inner-shell vacancy in an atom and the de-excitation decays through radiative and non-radiative transitions may result in a change of the atomic potential; this change leads to the emission of an additional electron in the continuum (electron shake-off processes). In the present work, the ion charge state distributions (CSD) and mean atomic charge ions produced from inner shell vacancy de-excitation decay are calculated for neutral Ne , Ar and Kr atoms. The calculations are carried out using Monte Carlo (MC) technique to simulate the cascade development after primary vacancy production. The radiative and non-radiative transitions for each vacancy are calculated in the simulation. In addition, the change of transition energies and transition rates due to multi vacancies produced in the atomic configurations through the cascade development are considered in the present work. It is found that considering the electron shake off process and closing of non-allowed non-radiative channels improves the results of both charge state distributions (CSD) and average charge state. To check the validity of the present calculations, the results obtained are compared with available theoretical and experimental data. The present results are found to agree well with the available theoretical and experimental values. (author)

  12. Advanced Kr Atomic Structure and Ionization Kinetics for Pinches on ZR

    Science.gov (United States)

    Dasgupta, Arati; Clark, Robert; Giuliani, John; Ouart, Nick; Davis, Jack; Jones, Brent; Ampleford, Dave; Hansen, Stephanie

    2011-10-01

    High fluence photon sources above 10 keV are a challenge for HED plasmas. This motivates Kr atomic modeling as its K-shell radiation starts at 13 keV. We have developed atomic structure and collisional-radiatve data for the full K-and L-shell and much of the M-shell using the the state-of-the-art Flexible Atomic Code. All relevant atomic collisional and radiative processes that affect ionization balance and are necessary to accurately model the pinch dynamics and the spectroscopic details of the emitted radiation are included in constructing the model. This non-LTE CRE model will be used to generate synthetic spectra for fixed densities and temperatures relevant for Kr gas-puff simulations in ZR. Work supported by DOE/NNSA. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  13. Atomic-scale simulation of dust grain collisions: Surface chemistry and dissipation beyond existing theory

    Science.gov (United States)

    Quadery, Abrar H.; Doan, Baochi D.; Tucker, William C.; Dove, Adrienne R.; Schelling, Patrick K.

    2017-10-01

    The early stages of planet formation involve steps where submicron-sized dust particles collide to form aggregates. However, the mechanism through which millimeter-sized particles aggregate to kilometer-sized planetesimals is still not understood. Dust grain collision experiments carried out in the environment of the Earth lead to the prediction of a 'bouncing barrier' at millimeter-sizes. Theoretical models, e.g., Johnson-Kendall-Roberts and Derjaguin-Muller-Toporov theories, lack two key features, namely the chemistry of dust grain surfaces, and a mechanism for atomic-scale dissipation of energy. Moreover, interaction strengths in these models are parameterized based on experiments done in the Earth's environment. To address these issues, we performed atomic-scale simulations of collisions between nonhydroxylated and hydroxylated amorphous silica nanoparticles. We used the ReaxFF approach which enables modeling chemical reactions using an empirical potential. We found that nonhydroxylated nanograins tend to adhere with much higher probability than suggested by existing theories. By contrast, hydroxylated nanograins exhibit a strong tendency to bounce. Also, the interaction between dust grains has the characteristics of a strong chemical force instead of weak van der Waals forces. This suggests that the formation of strong chemical bonds and dissipation via internal atomic vibration may result in aggregation beyond what is expected based on our current understanding. Our results also indicate that experiments should more carefully consider surface conditions to mimic the space environment. We also report results of simulations with molten silica nanoparticles. It is found that molten particles are more likely to adhere due to viscous dissipation, which supports theories that suggest aggregation to kilometer scales might require grains to be in a molten state.

  14. Atomic scale simulations of hydrogen implantation defects in hydrogen implanted silicon - smart Cut technology

    International Nuclear Information System (INIS)

    Bilteanu, L.

    2010-12-01

    The topic of this thesis is related to the implantation step of the SmartCut TM technology. This technology uses hydrogen in order to transfer silicon layers on insulating substrates. The transfer is performed through a fracture induced by the formation of bidimensional defects well known in literature as 'platelets'. More exactly, we have studied within this thesis work the defects appearing in the post implant state and the evolution of the implantation damage towards a state dominated by platelets. The study is organised into two parts: in the first part we present the results obtained by atomic scale simulations while in the second part we present an infrared spectroscopy study of the evolution of defects concentrations after annealing at different temperatures. The atomic scale simulations have been performed within the density functional theory and they allowed us to compute the formation energies and the migration and recombination barriers. The defects included in our study are: the atomic and diatomic interstitials, the hydrogenated vacancies and multi-vacancies and the several platelets models. The obtained energies allowed us to build a stability hierarchy for these types of defects. This scheme has been confronted with some infrared analysis on hydrogen implanted silicon samples (37 keV) in a sub-dose regime which does not allow usually the formation of platelets during the implantation step. The analysis of the infrared data allowed the detailed description of the defects concentration based on the behaviour of peaks corresponding to the respective defects during annealing. The comparison between these evolutions and the energy scheme obtained previously allowed the validation of an evolution scenario of defects towards the platelet state. (author)

  15. Incident angle dependence of reactions between graphene and hydrogen atom by molecular dynamics simulation

    International Nuclear Information System (INIS)

    Saito, Seiki; Nakamura, Hiroaki; Ito, Atsushi

    2010-01-01

    Incident angle dependence of reactions between graphene and hydrogen atoms are obtained qualitatively by classical molecular dynamics simulation under the NVE condition with modified Brenner reactive empirical bond order (REBO) potential. Chemical reaction depends on two parameters, i.e., polar angle θ and azimuthal angle φ of the incident hydrogen. From the simulation results, it is found that the reaction rates strongly depend on polar angle θ. Reflection rate becomes larger with increasing θ, and the θ dependence of adsorption rate is also found. The θ dependence is caused by three dimensional structure of the small potential barrier which covers adsorption sites. φ dependence of penetration rate is also found for large θ. (author)

  16. MODELING AND SIMULATION OF A HYDROCRACKING UNIT

    Directory of Open Access Journals (Sweden)

    HASSAN A. FARAG

    2016-06-01

    Full Text Available Hydrocracking is used in the petroleum industry to convert low quality feed stocks into high valued transportation fuels such as gasoline, diesel, and jet fuel. The aim of the present work is to develop a rigorous steady state two-dimensional mathematical model which includes conservation equations of mass and energy for simulating the operation of a hydrocracking unit. Both the catalyst bed and quench zone have been included in this integrated model. The model equations were numerically solved in both axial and radial directions using Matlab software. The presented model was tested against a real plant data in Egypt. The results indicated that a very good agreement between the model predictions and industrial values have been reported for temperature profiles, concentration profiles, and conversion in both radial and axial directions at the hydrocracking unit. Simulation of the quench zone conversion and temperature profiles in the quench zone was also included and gave a low deviation from the actual ones. In concentration profiles, the percentage deviation in the first reactor was found to be 9.28 % and 9.6% for the second reactor. The effect of several parameters such as: Pellet Heat Transfer Coefficient, Effective Radial Thermal Conductivity, Wall Heat Transfer Coefficient, Effective Radial Diffusivity, and Cooling medium (quench zone has been included in this study. The variation of Wall Heat Transfer Coefficient, Effective Radial Diffusivity for the near-wall region, gave no remarkable changes in the temperature profiles. On the other hand, even small variations of Effective Radial Thermal Conductivity, affected the simulated temperature profiles significantly, and this effect could not be compensated by the variations of the other parameters of the model.

  17. Use of a PhET Interactive Simulation in General Chemistry Laboratory: Models of the Hydrogen Atom

    Science.gov (United States)

    Clark, Ted M.; Chamberlain, Julia M.

    2014-01-01

    An activity supporting the PhET interactive simulation, Models of the Hydrogen Atom, has been designed and used in the laboratory portion of a general chemistry course. This article describes the framework used to successfully accomplish implementation on a large scale. The activity guides students through a comparison and analysis of the six…

  18. Detecting device of atomic probe

    International Nuclear Information System (INIS)

    Nikonenkov, N.V.

    1979-01-01

    Operation of an atomic-probe recording device is discussed in detail and its flowsheet is given. The basic elements of the atomic-probe recording device intented for microanalysis of metals and alloys in an atomic level are the storage oscillograph with a raster-sweep unit, a two-channel timer using frequency meters, a digital printer, and a control unit. The digital printer records information supplied by four digital devices (two frequency meters and two digital voltmeters) in a four-digit binary-decimal code. The described device provides simultaneous recording of two ions produced per one vaporation event

  19. All-atom simulation study of protein PTH(1-34) by using the Wang-Landau sampling method

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Seung-Yeon [Korea National University of Transportation, Chungju (Korea, Republic of); Kwak, Woo-Seop [Chosun University, Gwangju (Korea, Republic of)

    2014-12-15

    We perform simulations of the N-terminal 34-residue protein fragment PTH(1-34), consisting of 581 atoms, of the 84-residue human parathyroid hormone by using the all-atom ECEPP/3 force field and the Wang-Landau sampling method. Through a massive high-performance computation, the density of states and the partition function Z(T), as a continuous function of T, are obtained for PTH(1-34). From the continuous partition function Z(T), the partition function zeros of PTH(1-34) are evaluated for the first time. From both the specific heat and the partition function zeros, two characteristic transition temperatures are obtained for the all-atom protein PTH(1-34). The higher transition temperature T{sub 1} and the lower transition temperature T{sub 2} of PTH(1-34) can be interpreted as the collapse temperature T{sub θ} and the folding temperature T{sub f} , respectively.

  20. United nations scientific committee on the effects of atomic radiation (UNSCEAR) and its forty-ninth session

    International Nuclear Information System (INIS)

    Pan Ziqiang; Xiu Binglin

    2000-01-01

    The author describes the brief history of United Nations Scientific Committee on the Effects of Atomic Radiation and main issues under discussion at the Forty-ninth session of UNSCEAR. During the session UNSCEAR completed its 2000 Report and scientific Annexes to the General Assembly. The report with scientific Annexes will be published in this year. The author discusses noticeable aspects and make a suggestion for future work

  1. Explicit all-atom modeling of realistically sized ligand-capped nanocrystals

    KAUST Repository

    Kaushik, Ananth P.

    2012-01-01

    We present a study of an explicit all-atom representation of nanocrystals of experimentally relevant sizes (up to 6 nm), capped with alkyl chain ligands, in vacuum. We employ all-atom molecular dynamics simulation methods in concert with a well-tested intermolecular potential model, MM3 (molecular mechanics 3), for the studies presented here. These studies include determining the preferred conformation of an isolated single nanocrystal (NC), pairs of isolated NCs, and (presaging studies of superlattice arrays) unit cells of NC superlattices. We observe that very small NCs (3 nm) behave differently in a superlattice as compared to larger NCs (6 nm and above) due to the conformations adopted by the capping ligands on the NC surface. Short ligands adopt a uniform distribution of orientational preferences, including some that lie against the face of the nanocrystal. In contrast, longer ligands prefer to interdigitate. We also study the effect of changing ligand length and ligand coverage on the NCs on the preferred ligand configurations. Since explicit all-atom modeling constrains the maximum system size that can be studied, we discuss issues related to coarse-graining the representation of the ligands, including a comparison of two commonly used coarse-grained models. We find that care has to be exercised in the choice of coarse-grained model. The data provided by these realistically sized ligand-capped NCs, determined using explicit all-atom models, should serve as a reference standard for future models of coarse-graining ligands using united atom models, especially for self-assembly processes. © 2012 American Institute of Physics.

  2. Atomistic simulation of MgO nanowires subject to electromagnetic wave

    International Nuclear Information System (INIS)

    Wang, Xianqiao; Lee, James D

    2010-01-01

    This work is concerned with the application of atomistic field theory (AFT) in modeling and simulation of polarizable materials under an electromagnetic (EM) field. AFT enables us to express an atomic scale local property of a multi-element crystalline (which has more than one kind of atom in the unit cell) system in terms of the distortions of lattice cells and the rearrangement of atoms within the lattice cell, thereby making AFT suitable to fully reproduce both acoustic and optical branches in phonon dispersion relations. Due to the applied EM field, the inhomogeneous motions of discrete atoms in the polarizable crystal give rise to the rearrangement of microstructure and polarization. The AFT and its corresponding finite element implementation are briefly introduced. Single-crystal MgO nanowires under an EM field is modeled and simulated. The numerical results have demonstrated that AFT can serve as a tool to analyze the electromagnetic phenomena of multi-element crystal materials at micro/nano-level within a field framework

  3. The calculation of the viscosity from the autocorrelation function using molecular and atomic stress tensors

    Science.gov (United States)

    Cui, S. T.

    The stress-stress correlation function and the viscosity of a united-atom model of liquid decane are studied by equilibrium molecular dynamics simulation using two different formalisms for the stress tensor: the atomic and the molecular formalisms. The atomic and molecular correlation functions show dramatic difference in short-time behaviour. The integrals of the two correlation functions, however, become identical after a short transient period whichis significantly shorter than the rotational relaxation time of the molecule. Both reach the same plateau value in a time period corresponding to this relaxation time. These results provide a convenient guide for the choice of the upper integral time limit in calculating the viscosity by the Green-Kubo formula.

  4. Fifty years of 'Atoms for Peace'

    International Nuclear Information System (INIS)

    Heller, W.

    2004-01-01

    Fifty years ago, on December 8, 1953, the then U.S. President, Dwight D. Eisenhower, in his famous speech before the General Assembly of the United Nations proclaimed his 'Atoms for Peace' program, which was to initiate a policy of international cooperation. The event had been preceded by a policy of the United States intended to guarantee to the United States the monopoly in the production and use of nuclear weapons, which ultimately failed because of the resistance of the Soviet Union. The doctrine of a technological monopoly in the nuclear field was to be changed in favor of cooperative ventures under the rigorous control of the United States. The 1954 Atomic Energy Act clearly formulated the will to cooperate. Following a U.S. initiative, the International Atomic Energy Agency (IAEA) was founded in 1956 to assist in transfers of nuclear technology and assume controlling functions to prevent abuse for non-peaceful purposes. Quite a number of countries used the 'Atoms for Peace' offer to develop nuclear power in very close cooperation with American industry and depending on U.S. nuclear fuel supply. On the whole, 'Atoms for Peace' has paved the way to a worldwide peaceful use of nuclear power. (orig.)

  5. High Resolution Numerical Simulations of Primary Atomization in Diesel Sprays with Single Component Reference Fuels

    Science.gov (United States)

    2015-09-01

    NC. 14. ABSTRACT A high-resolution numerical simulation of jet breakup and spray formation from a complex diesel fuel injector at diesel engine... diesel fuel injector at diesel engine type conditions has been performed. A full understanding of the primary atomization process in diesel fuel... diesel liquid sprays the complexity is further compounded by the physical attributes present including nozzle turbulence, large density ratios

  6. A Monte Carlo simulation of the exchange reaction between gaseous molecules and the atoms on a heterogeneous solid surface

    International Nuclear Information System (INIS)

    Imai, Hisao

    1980-01-01

    A method of the Monte Carlo simulation of the isotopic exchange reaction between gaseous molecules and the atoms on an arbitrarily heterogeneous solid surface is described by employing hydrogen as an example. (author)

  7. Survey of radiation doses received by atomic-bomb survivors residing in the United States

    International Nuclear Information System (INIS)

    Kerr, G.D.; Yamada, H.; Marks, S.

    1976-01-01

    A survey has been completed of 300 of an estimated 500 to 750 survivors of the atomic bombings in Hiroshima and Nagasaki who reside in the United States. Distributions with respect to age, sex, citizenship status, distance from the hypocenter at the time of bombing, and dose from immediate weapon radiation have been tabulated from the results and are presented for this group of 300 survivors. Also presented are survey results concerning exposures to residual radiation from fallout and neutron-induced radioactivity in the areas adjacent to the hypocenter

  8. Tuning the hybridization bandgap by meta-molecules with in-unit interaction

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Yongqiang; Li, Yunhui, E-mail: liyunhui@tongji.edu.cn; Wu, Qian; Jiang, Haitao; Zhang, Yewen; Chen, Hong [Key Laboratory of Advanced Micro-Structured Materials, Ministry of Education, School of Physics Science and Engineering, Tongji University, Shanghai 200092 (China)

    2015-09-07

    In this paper, we demonstrate that the hybridization bandgap (HBG) can be tuned conveniently by deep subwavelength meta-molecules with in-unit interaction. Spontaneous-emission-cancellation-like (SEC-like) effect is realized in a meta-molecule by introducing the destructive interference of two detuned meta-atoms. The meta-atoms consisting of subwavelength zero-index-metamaterial-based resonators are side-coupled to a microstrip. Compared to conventional HBG configurations, the presence of in-unit interaction between meta-atoms provides more flexibility in tuning the bandgap properties, keeping the device volume almost unchanged. Both numerical simulations and microwave experiments confirm that the width, depth, and spectrum shape of HBG can be tuned by simply introducing SEC-like interaction into the meta-molecule. Due to these features, our design may be promising to be applied in microwave or optics communications systems with strict limitation of device volume and flexible bandgap properties.

  9. MCNP simulation of a Theratron 780 radiotherapy unit.

    Science.gov (United States)

    Miró, R; Soler, J; Gallardo, S; Campayo, J M; Díez, S; Verdú, G

    2005-01-01

    A Theratron 780 (MDS Nordion) 60Co radiotherapy unit has been simulated with the Monte Carlo code MCNP. The unit has been realistically modelled: the cylindrical source capsule and its housing, the rectangular collimator system, both the primary and secondary jaws and the air gaps between the components. Different collimator openings, ranging from 5 x 5 cm2 to 20 x 20 cm2 (narrow and broad beams) at a source-surface distance equal to 80 cm have been used during the study. In the present work, we have calculated spectra as a function of field size. A study of the variation of the electron contamination of the 60Co beam has also been performed.

  10. Communication of 14 March 2000 received from the Permanent Mission of the United States of America to the International Atomic Energy Agency

    International Nuclear Information System (INIS)

    2000-01-01

    The document reproduces the text of the communication of 14 March 2000 received from the Permanent Mission of the United States of America to the International Atomic Energy Agency including two statements of the President and the Secretary of State of the United States of America regarding the Nuclear Non-proliferation Treaty

  11. Molecular dynamics simulation of effect of hydrogen atoms on crack propagation behavior of α-Fe

    Energy Technology Data Exchange (ETDEWEB)

    Song, H.Y., E-mail: gsfshy@sohu.com; Zhang, L.; Xiao, M.X.

    2016-12-16

    The effect of the hydrogen concentration and hydrogen distribution on the mechanical properties of α-Fe with a pre-existing unilateral crack under tensile loading is investigated by molecular dynamics simulation. The results reveal that the models present good ductility when the front region of crack tip has high local hydrogen concentration. The peak stress of α-Fe decreases with increasing hydrogen concentration. The studies also indicate that for the samples with hydrogen atoms, the crack propagation behavior is independent of the model size and boundaries. In addition, the crack propagation behavior is significantly influenced by the distribution of hydrogen atoms. - Highlights: • The distribution of hydrogen plays a critical role in the crack propagation. • The peak stress decrease with the hydrogen concentration increasing. • The crack deformation behavior is disclosed and analyzed.

  12. COTRANSA simulation of Chinshan unit one generator load rejection test

    International Nuclear Information System (INIS)

    Wu, C.H.

    1984-01-01

    A simulation of the plant behavior during a BWR generator load rejection transient using Exxon Nuclear Company's COTRANSA code is presented in this paper. The results are compared to measurements obtained by Taiwan Power Company during a generator load rejection transient, initiated at full power condition, which was one of the Chinshan Unit 1 initial cycle startup tests. Good agreement between the COTRANSA predicted and the measured values, indicates that the COTRANSA code can simulate this transient satisfactorily

  13. Microscopy system of atomic force based on a digital optical reading unit and a buzzer-scanner

    International Nuclear Information System (INIS)

    Dabirian, R.; Loza M, D.; Wang, W. M.; Hwu, E. T.

    2015-01-01

    An astigmatic detection system (Ads) based on a compact disk/digital-versatile-disk (Cd-DVD) astigmatic optical pickup unit is presented. It can achieve a resolution better than 0.3 nm in detection of the vertical displacement and is able to detect the two-dimensional angular tilt of the object surface. Furthermore, a novel scanner design actuated by piezoelectric disk buzzers is presented. The scanner is composed of a quad-rod actuation structure and several piezoelectric disks. It can be driven directly with low-voltage and low-current sources, such as analogue outputs of a data acquisition card and enables a sufficient scanning range of up to μm. In addition, an economic, high-performance streamlined atomic force microscopy (AFM) was constructed, using the buzzer-scanner to move the sample relative to the probe, and using a Cd/DVD optical pickup unit to detect the mechanical resonance of a micro fabricated cantilever. The performance of the AFM is evaluated. The high sensitivity and high bandwidth of the detection system makes the equipment suitable for characterizing nano scale elements. An AFM using our detection system for detecting the deflection of micro fabricated cantilevers can resolve individual atomic steps on graphite surfaces. (Author)

  14. Atoms-for-Peace: an uncertain future

    International Nuclear Information System (INIS)

    Hansen, O.

    1977-01-01

    The United States was the originator and a principal architect of Atoms-for-Peace. In his address to the United Nations General Assembly on December 8, 1953, President Eisenhower proposed a ''way by which the miraculous inventiveness of man shall not be dedicated to his death, but consecrated to his life.'' He called for the creation of a new international agency and for the pooling of materials and technology to enhance the peaceful uses of atomic energy. The United States has contributed more than any other country to make this dream a reality. Today, the need to apply these same principles to assure mankind the peaceful benefits of the atom and to avoid nuclear war is more urgent than ever before. Now, however, Atoms-for-Peace may be a casualty of changing the U.S. nuclear policies. To place current developments in perspective, a brief review of the evolution of the program is presented

  15. A Molecular Dynamics of Cold Neutral Atoms Captured by Carbon Nanotube Under Electric Field and Thermal Effect as a Selective Atoms Sensor.

    Science.gov (United States)

    Santos, Elson C; Neto, Abel F G; Maneschy, Carlos E; Chen, James; Ramalho, Teodorico C; Neto, A M J C

    2015-05-01

    Here we analyzed several physical behaviors through computational simulation of systems consisting of a zig-zag type carbon nanotube and relaxed cold atoms (Rb, Au, Si and Ar). These atoms were chosen due to their different chemical properties. The atoms individually were relaxed on the outside of the nanotube during the simulations. Each system was found under the influence of a uniform electric field parallel to the carbon nanotube and under the thermal effect of the initial temperature at the simulations. Because of the electric field, the cold atoms orbited the carbon nanotube while increasing the initial temperature allowed the variation of the radius of the orbiting atoms. We calculated the following quantities: kinetic energy, potential energy and total energy and in situ temperature, molar entropy variation and average radius of the orbit of the atoms. Our data suggest that only the action of electric field is enough to generate the attractive potential and this system could be used as a selected atoms sensor.

  16. Previsions of the microstructural evolution of ferritic alloys under irradiation by numerical atomic scale simulations

    International Nuclear Information System (INIS)

    Ngayam Happy, R.

    2010-01-01

    In this work, we have improved a diffusion model for point defects (vacancies and self-interstitials) by introducing hetero-interstitials. The model has been used to simulate by Kinetic Monte Carlo (KMC) the formation of solute rich clusters that are observed experimentally in irradiated ferritic model alloys of type Fe - CuMnNiSiP - C.Electronic structure calculations have been used to characterize the interactions between self-interstitials and all solute atoms, and also carbon. P interacts with vacancies and strongly with self-interstitials. Mn also interacts with self-interstitials to form mixed dumbbells. C, with occupies octahedral sites, interacts strongly with vacancies and less with self-interstitials. Binding and migration energies, as well as others atomic scale properties, obtained by ab initio calculations, have been used as parameters for the KMC code. Firstly, these parameters have been optimized over isochronal annealing experiments, in the literature, of binary alloys that have been electron-irradiated. Isochronal annealing simulations, by reproducing experimental results, have allowed us to link each mechanism to a single evolution of the resistivity during annealing. Moreover, solubility limits of all the elements have been determined by Metropolis Monte Carlo. Secondly, we have simulated the evolution at 300 C of the microstructure under irradiation of different alloys of increasing complexity: pure Fe, binary alloys, ternaries, quaternaries, and finally complex alloys which compositions are close to those of pressure vessel steels. The results show that the model globally reproduces all the experimental tendencies, what has led us to propose mechanisms to explain the behaviours observed. (author)

  17. MD simulation of atomic displacement cascades near chromium-rich clusters in FeCr alloy

    International Nuclear Information System (INIS)

    Tikhonchev, M.; Svetukhin, V.; Gaganidze, E.

    2013-01-01

    The paper reports simulation of cascades in Fe–9 at.%Cr binary alloy containing chromium-rich clusters. The simulation is performed by the molecular dynamics method at the initial temperature of 300 K and primary knock-on atom energy of 15 and 20 keV. Spherical clusters containing 95 at.% of Cr with diameter of 1–5 nm have been considered. The properties of cascade evolution in the presence of chromium-rich cluster are studied. It is shown that these clusters tend to dissolve in collision cascades. However, clusters with diameter of ⩾3 nm exhibit only slight modifications and can be considered stable. Parameters of small (1–2 nm) clusters can change significantly and, in some cases, a 1 nm cluster can be totally dissolved

  18. MD simulation of atomic displacement cascades near chromium-rich clusters in FeCr alloy

    Energy Technology Data Exchange (ETDEWEB)

    Tikhonchev, M., E-mail: tikhonchev@sv.ulsu.ru [Ulyanovsk State University, Research Institute of Technology, 42 Leo Tolstoy St., 432970 Ulyanovsk (Russian Federation); Svetukhin, V. [Ulyanovsk State University, Research Institute of Technology, 42 Leo Tolstoy St., 432970 Ulyanovsk (Russian Federation); Gaganidze, E. [Karlsruhe Institute of Technology, Institute for Applied Materials, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Karlsruhe (Germany)

    2013-11-15

    The paper reports simulation of cascades in Fe–9 at.%Cr binary alloy containing chromium-rich clusters. The simulation is performed by the molecular dynamics method at the initial temperature of 300 K and primary knock-on atom energy of 15 and 20 keV. Spherical clusters containing 95 at.% of Cr with diameter of 1–5 nm have been considered. The properties of cascade evolution in the presence of chromium-rich cluster are studied. It is shown that these clusters tend to dissolve in collision cascades. However, clusters with diameter of ⩾3 nm exhibit only slight modifications and can be considered stable. Parameters of small (1–2 nm) clusters can change significantly and, in some cases, a 1 nm cluster can be totally dissolved.

  19. Probing the folded state and mechanical unfolding pathways of T4 lysozyme using all-atom and coarse-grained molecular simulation

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Wenjun, E-mail: wjzheng@buffalo.edu; Glenn, Paul [Department of Physics, University at Buffalo, Buffalo, New York 14260 (United States)

    2015-01-21

    The Bacteriophage T4 Lysozyme (T4L) is a prototype modular protein comprised of an N-terminal and a C-domain domain, which was extensively studied to understand the folding/unfolding mechanism of modular proteins. To offer detailed structural and dynamic insights to the folded-state stability and the mechanical unfolding behaviors of T4L, we have performed extensive equilibrium and steered molecular dynamics simulations of both the wild-type (WT) and a circular permutation (CP) variant of T4L using all-atom and coarse-grained force fields. Our all-atom and coarse-grained simulations of the folded state have consistently found greater stability of the C-domain than the N-domain in isolation, which is in agreement with past thermostatic studies of T4L. While the all-atom simulation cannot fully explain the mechanical unfolding behaviors of the WT and the CP variant observed in an optical tweezers study, the coarse-grained simulations based on the Go model or a modified elastic network model (mENM) are in qualitative agreement with the experimental finding of greater unfolding cooperativity in the WT than the CP variant. Interestingly, the two coarse-grained models predict different structural mechanisms for the observed change in cooperativity between the WT and the CP variant—while the Go model predicts minor modification of the unfolding pathways by circular permutation (i.e., preserving the general order that the N-domain unfolds before the C-domain), the mENM predicts a dramatic change in unfolding pathways (e.g., different order of N/C-domain unfolding in the WT and the CP variant). Based on our simulations, we have analyzed the limitations of and the key differences between these models and offered testable predictions for future experiments to resolve the structural mechanism for cooperative folding/unfolding of T4L.

  20. MD simulation of atomic displacements in metals and metallic bilayers under low energy ion bombardment at 300 K

    International Nuclear Information System (INIS)

    Kornich, G.V.; Betz, G.; Bazhin, A.I.

    1999-01-01

    MD simulations of 100 eV Ar ion bombardment of (1 0 0) Ni and Al as well as Al/Ni bilayer crystals at 300 K have been performed and compared to previous calculations at 0 K. The Al/Ni bilayer crystal consisted of one Al layer on a (1 0 0) Ni substrate. Sputtering yields for Ni and Al/Ni show no temperature dependence, while for Al a pronounced increase with temperature was observed. The contributions of different mechanisms to the production of surface and bulk defects are discussed. The mean square displacement (MSD) of atoms is in all cases larger at 300 K as compared to 0 K. The larger MSD at 300 K is mainly due to an increase in lateral (perpendicular to the ion beam) motion of displaced atoms. Similar the number of atomic jumps, in which an atom leaves its original Wigner-Seitz cell, increases in all cases with temperature. For the pure elements the production of bulk vacancies and interstitials decreases with temperature, but the number of surface vacancies and ad-atoms increases with temperature. For the bilayer system practically no temperature dependence for defects was observed

  1. High fidelity simulation and analysis of liquid jet atomization in a gaseous crossflow at intermediate Weber numbers

    Energy Technology Data Exchange (ETDEWEB)

    Li, Xiaoyi, E-mail: lixy2@utrc.utc.com; Soteriou, Marios C. [United Technologies Research Center, East Hartford, Connecticut 06108 (United States)

    2016-08-15

    Recent advances in numerical methods coupled with the substantial enhancements in computing power and the advent of high performance computing have presented first principle, high fidelity simulation as a viable tool in the prediction and analysis of spray atomization processes. The credibility and potential impact of such simulations, however, has been hampered by the relative absence of detailed validation against experimental evidence. The numerical stability and accuracy challenges arising from the need to simulate the high liquid-gas density ratio across the sharp interfaces encountered in these flows are key reasons for this. In this work we challenge this status quo by presenting a numerical model able to deal with these challenges, employing it in simulations of liquid jet in crossflow atomization and performing extensive validation of its results against a carefully executed experiment with detailed measurements in the atomization region. We then proceed to the detailed analysis of the flow physics. The computational model employs the coupled level set and volume of fluid approach to directly capture the spatiotemporal evolution of the liquid-gas interface and the sharp-interface ghost fluid method to stably handle high liquid-air density ratio. Adaptive mesh refinement and Lagrangian droplet models are shown to be viable options for computational cost reduction. Moreover, high performance computing is leveraged to manage the computational cost. The experiment selected for validation eliminates the impact of inlet liquid and gas turbulence and focuses on the impact of the crossflow aerodynamic forces on the atomization physics. Validation is demonstrated by comparing column surface wavelengths, deformation, breakup locations, column trajectories and droplet sizes, velocities, and mass rates for a range of intermediate Weber numbers. Analysis of the physics is performed in terms of the instability and breakup characteristics and the features of downstream

  2. Atomistic simulation of damage production by atomic and molecular ion irradiation in GaN

    International Nuclear Information System (INIS)

    Ullah, M. W.; Kuronen, A.; Nordlund, K.; Djurabekova, F.; Karaseov, P. A.; Titov, A. I.

    2012-01-01

    We have studied defect production during single atomic and molecular ion irradiation having an energy of 50 eV/amu in GaN by molecular dynamics simulations. Enhanced defect recombination is found in GaN, in accordance with experimental data. Instantaneous damage shows non-linearity with different molecular projectile and increasing molecular mass. Number of instantaneous defects produced by the PF 4 molecule close to target surface is four times higher than that for PF 2 molecule and three times higher than that calculated as a sum of the damage produced by one P and four F ion irradiation (P+4×F). We explain this non-linearity by energy spike due to molecular effects. On the contrary, final damage created by PF 4 and PF 2 shows a linear pattern when the sample cools down. Total numbers of defects produced by Ag and PF 4 having similar atomic masses are comparable. However, defect-depth distributions produced by these species are quite different, also indicating molecular effect.

  3. Temperature Effects on Tensile and Compressive Mechanical Behaviors of C-S-H Structure via Atomic Simulation

    Directory of Open Access Journals (Sweden)

    Hao Xin

    2017-01-01

    Full Text Available An atomic scale model of amorphous calcium silicate hydrate (C-S-H with Ca/Si ratio of 1.67 is constructed. Effects of temperature on mechanical properties of C-S-H structure under tensile and compressive loading in the layered direction are investigated via molecular dynamics simulations. Results from present simulations show that (1 the tensile strength and Young’s modulus of C-S-H structure significantly decrease with the increase of the temperature; (2 the water layer plays an important role in the mechanical properties of C-S-H structure; (3 the compressive strength is stronger than tensile strength, which corresponds with the characteristic of cement paste.

  4. Simulation of imaging in tapping-mode atomic-force microscopy: a comparison amongst a variety of approaches

    Energy Technology Data Exchange (ETDEWEB)

    Pishkenari, H N; Mahboobi, S H; Meghdari, A, E-mail: mahboobi@sharif.edu [Center of Excellence in Design, Robotics and Automation (CEDRA), School of Mechanical Engineering, Sharif University of Technology, Tehran (Iran, Islamic Republic of)

    2011-02-23

    Models capable of accurate simulation of microcantilever dynamics coupled with complex tip-sample interactions are essential for interpretation and prediction of the imaging results in amplitude modulation or tapping-mode atomic-force microscopy (AM-AFM or TM-AFM). In this paper, four approaches based on combinations of lumped and finite element methods for modelling of cantilever dynamics, and van der Waals and molecular dynamics for modelling of tip-sample interactions, are used to simulate the precise imaging by AM-AFM. Based on the simulated imaging and force determination, the efficiency of different modelling schemes is evaluated. This comparison is performed considering their coincidence with the realistic behaviour of AM-AFM in imaging of nanoscale features. In the conducted simulations, a diamond tip is used to scan a C60 molecule absorbed on a graphite substrate. The effects of amplitude set-point, cantilever stiffness and quality factor on the accuracy of different modelling approaches are studied.

  5. Bohmian picture of Rydberg atoms

    Indian Academy of Sciences (India)

    Abstract. Unlike the previous theoretical results based on standard quantum mechanics that established the nearly elliptical shapes for the centre-of-mass motion in Rydberg atoms using numerical simulations, we show analytically that the Bohmian trajectories in Rydberg atoms are nearly elliptical.

  6. Assessment of availability of a Fluid Catalytic Cracking Unit through simulation

    International Nuclear Information System (INIS)

    Thangamani, G.; Narendran, T.T.; Subramanian, R.

    1995-01-01

    This paper presents a systematic approach to estimate the availability of process plants. The study includes a live problem at a Fluid Catalytic Cracking Unit (FCCU) of a refinery requiring high levels of availability for cost-effective operation. The system is modelled as a fault tree which is often used in the analysis of chemical process industries. A numerical evaluation of the fault tree assesses the characteristic safety parameters such as reliability and availability of the system. However, for large and complex systems, such analysis will normally require enormous computational effort, involving the breakdown of the fault tree into minimal cut sets. An alternative approach is to simulate the system using the Monte Carlo method. This paper presents an availability analysis of the Reactor/Regenerator system of the Fluid Catalytic Cracking Unit using the Monte Carlo simulation. The results of the simulation are validated by a comparison with the actual system. The method promises to be a useful tool for assessing the availability of complex systems with alternative configurations

  7. Physically representative atomistic modeling of atomic-scale friction

    Science.gov (United States)

    Dong, Yalin

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

  8. First principles investigation of interaction between impurity atom (Si, Ge, Sn) and carbon atom in diamond-like carbon system

    International Nuclear Information System (INIS)

    Li, Xiaowei; Wang, Aiying; Lee, Kwang-Ryeol

    2012-01-01

    The interaction between impurity atom (Si, Ge, and Sn) and carbon atom in diamond-like carbon (DLC) system was investigated by the first principles simulation method based on the density functional theory. The tetrahedral configuration was selected as the calculation model for simplicity. When the bond angle varied in a range of 90°–130° from the equivalent state of 109.471°, the distortion energy and the electronic structures including charge density of the highest occupied molecular orbital (HOMO) and partial density of state (PDOS) in the different systems were calculated. The results showed that the addition of Si, Ge and Sn atom into amorphous carbon matrix significantly decreased the distortion energy of the system as the bond angles deviated from the equilibrium one. Further studies of the HOMO and PDOS indicated that the weak covalent bond between Si(Ge, Sn) and C atoms was formed with the decreased strength and directionality, which were influenced by the electronegative difference. These results implied that the electron transfer behavior at the junction of carbon nano-devices could be tailored by the impurity element, and the compressive stress in DLC films could be reduced by the incorporation of Si, Ge and Sn because of the formation of weaker covalent bonds. - Highlights: ►Distortion energy after bond angle distortion was decreased comparing with C-C unit. ►The weak covalent bond was formed between impurity atoms and corner carbon atoms. ►Observed electron transfer behavior affected the strength and directionality of bond. ►Reduction of strength and directionality of bond contributed to small energy change.

  9. Atomic structure of shear bands in Cu64Zr36 metallic glasses studied by molecular dynamics simulations

    International Nuclear Information System (INIS)

    Feng, Shidong; Qi, Li; Wang, Limin; Pan, Shaopeng; Ma, Mingzhen; Zhang, Xinyu; Li, Gong; Liu, Riping

    2015-01-01

    Graphical abstract: Figure shows that atoms in the shear band (SB) moved desultorily compared with those in the matrix. These atoms seriously interacted with each other similar to the grain boundary in crystalline materials. Figuratively, if these atoms wanted to “pass” the shear band, they should arrange their irritations. However, stress concentrations and high energy were observed in SB, which resulted in instability in the deformation process and finally led to a disastrously brittle fracture. - Abstract: Molecular dynamics simulations on the atomic structure of shear bands (SBs) in Cu 64 Zr 36 metallic glasses are presented. Results show that the atoms in the SB move desultorily, in contrast to those in the matrix. The saturated degree of bonded pairs considering the “liquid-like” character of SB quantitatively provides important details in extending earlier studies on SBs. Zr-centered 〈0, 2, 8, 5〉 clusters exhibit strong spatial correlations and tendency to connect with each other in short-range order. The 〈0, 2, 8, 5〉 cluster-type medium-range order is the main feature inside the SB relative to the matrix. The fractal results demonstrate the planar-like fashion of the 〈0, 2, 8, 5〉 network in SB, forming an interpenetrating solid-like backbone. Such heterogeneous structure provides a fundamental structural perspective of mechanical instability in SB

  10. UNESCO and atomic energy

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1960-01-15

    Atomic energy has been of particular concern to UNESCO virtually since the founding of this United Nations agency with the mission of promoting the advancement of science along with education and culture. UNESCO has been involved in the scientific aspects of nuclear physics - notably prior to the creation of the International Atomic Energy Agency - but it has also focussed its attention upon the educational and cultural problems of the atomic age. UNESCO's sphere of action was laid down by its 1954 General Conference which authorized its Director-General to extend full co-operation to the United Nations in atomic energy matters, with special reference to 'the urgent study of technical questions such as those involved in the effects of radioactivity on life in general, and to the dissemination of objective information concerning all aspects of the peaceful utilization of atomic energy; to study, and if necessary, to propose measures of international scope to facilitate the use of radioisotopes in research and industry'. UNESCO's first action under this resolution was to call a meeting of a committee of experts from twelve nations to study the establishment of a system of standards and regulations for the preparation, distribution, transport and utilization of radioactive isotopes and tracer molecules

  11. A Versatile Atom Transport Apparatus for Photonics

    NARCIS (Netherlands)

    Mussmann, B.O.

    2016-01-01

    This thesis describes and characterizes a setup to conduct experiments combining the fields of cold atoms and nanophotonics. Furthermore, a series of numerical simulations is employed to deepen of atom transport under experimentally realistic conditions. The study of cold atoms is usually

  12. Modeling and Simulation of Claus Unit Reaction Furnace

    Directory of Open Access Journals (Sweden)

    Maryam Pahlavan

    2016-01-01

    Full Text Available Reaction furnace is the most important part of the Claus sulfur recovery unit and its performance has a significant impact on the process efficiency. Too many reactions happen in the furnace and their kinetics and mechanisms are not completely understood; therefore, modeling reaction furnace is difficult and several works have been carried out on in this regard so far. Equilibrium models are commonly used to simulate the furnace, but the related literature states that the outlet of furnace is not in equilibrium and the furnace reactions are controlled by kinetic laws; therefore, in this study, the reaction furnace is simulated by a kinetic model. The predicted outlet temperature and concentrations by this model are compared with experimental data published in the literature and the data obtained by PROMAX V2.0 simulator. The results show that the accuracy of the proposed kinetic model and PROMAX simulator is almost similar, but the kinetic model used in this paper has two importance abilities. Firstly, it is a distributed model and can be used to obtain the temperature and concentration profiles along the furnace. Secondly, it is a dynamic model and can be used for analyzing the transient behavior and designing the control system.

  13. Dynamic simulation of a 1.8K refrigeration unit for the LHC

    CERN Document Server

    Bradu, B; Niculescu, S I

    2009-01-01

    A new simulation toolkit has been successfully developed at the European Organization for Nuclear Research (CERN) and applied to existing cryogenic installations as, for example, the 1.3kW @ 4.5K cold-box of the Compact Muon Solenoid (CMS) experiment and the central CERN helium liquefier. The simulator is based on different interconnected simulation tools and provides simulations of cryogenic systems with their control and supervision. In this paper, we present an application to a complete 2.4kW @ 1.8K refrigeration unit for the LHC. It includes the cryogenic centrifugal compressors coupled to the warm compression station.

  14. Materials selection for long life in LEO: a critical evaluation of atomic oxygen testing with thermal atom systems

    International Nuclear Information System (INIS)

    Koontz, S.L.; Kuminecz, J.; Leger, L.; Nordine, P.

    1988-01-01

    The use of thermal atom test methods as a materials selection and screening technique for low-Earth orbit (LEO) spacecraft is critically evaluated. The chemistry and physics of thermal atom environments are compared with the LEO environment. The relative reactivities of a number of materials determined to be in thermal atom environments are compared to those observed in LEO and in high quality LEO simulations. Reaction efficiencies measured in a new type of thermal atom apparatus are one-hundredth to one-thousandth those observed in LEO, and many materials showing nearly identical reactivities in LEO show relative reactivities differing by as much as a factor of 8 in thermal atom systems. A simple phenomenological kinetic model for the reaction of oxygen atoms with organic materials can be used to explain the differences in reactivity in different environments. Certain specific thermal test environments can be used as reliable materials screening tools. Using thermal atom methods to predict material lifetime in LEO requires direct calibration of the method against LEO data or high quality simulation data for each material

  15. Atomic probes of surface structure and dynamics

    International Nuclear Information System (INIS)

    Heller, E.J.; Jonsson, H.

    1992-01-01

    The following were studied: New semiclassical method for scattering calculations, He atom scattering from defective Pt surfaces, He atom scattering from Xe overlayers, thermal dissociation of H 2 on Cu(110), spin flip scattering of atoms from surfaces, and Car-Parrinello simulations of surface processes

  16. Safety evaluation report related to the operation of Enrico Fermi Atomic Power Plant, Unit No. 2. Docket No. 50-341

    International Nuclear Information System (INIS)

    1983-01-01

    Supplement No. 3 to the Safety Evaluation Report related to the operation of the Enrico Fermi Atomic Power Plant, Unit 2, provides the staff's evaluation of additional information submitted by the applicant regarding outstanding review issues identified in Supplement No. 2 to the Safety Evaluation Report, dated January 1982

  17. Quantum information with Rydberg atoms

    DEFF Research Database (Denmark)

    Saffman, Mark; Walker, T.G.; Mølmer, Klaus

    2010-01-01

    Rydberg atoms with principal quantum number n»1 have exaggerated atomic properties including dipole-dipole interactions that scale as n4 and radiative lifetimes that scale as n3. It was proposed a decade ago to take advantage of these properties to implement quantum gates between neutral atom...... of multiqubit registers, implementation of robust light-atom quantum interfaces, and the potential for simulating quantum many-body physics. The advances of the last decade are reviewed, covering both theoretical and experimental aspects of Rydberg-mediated quantum information processing....

  18. Digital atom interferometer with single particle control on a discretized space-time geometry.

    Science.gov (United States)

    Steffen, Andreas; Alberti, Andrea; Alt, Wolfgang; Belmechri, Noomen; Hild, Sebastian; Karski, Michał; Widera, Artur; Meschede, Dieter

    2012-06-19

    Engineering quantum particle systems, such as quantum simulators and quantum cellular automata, relies on full coherent control of quantum paths at the single particle level. Here we present an atom interferometer operating with single trapped atoms, where single particle wave packets are controlled through spin-dependent potentials. The interferometer is constructed from a sequence of discrete operations based on a set of elementary building blocks, which permit composing arbitrary interferometer geometries in a digital manner. We use this modularity to devise a space-time analogue of the well-known spin echo technique, yielding insight into decoherence mechanisms. We also demonstrate mesoscopic delocalization of single atoms with a separation-to-localization ratio exceeding 500; this result suggests their utilization beyond quantum logic applications as nano-resolution quantum probes in precision measurements, being able to measure potential gradients with precision 5 x 10(-4) in units of gravitational acceleration g.

  19. Experiments with cold hydrogen atoms

    International Nuclear Information System (INIS)

    Leonas, V.B.

    1981-01-01

    Numerous investigations of atomic processes in Waseous phase on the surface with participation of ''cold'' hydrogen atoms, made during the last years, are considered. The term ''cold atom'' means the range of relative collision energies E<10 MeV (respectively 'ultracold ' atoms at E< or approximately 1 MeV) which corresponds to the range of temperatures in tens (units) of K degrees. Three main ranges of investigations where extensive experimental programs are realized are considered: study of collisional processes with hydrogen atom participation, hydrogen atoms being of astrophysical interest; study of elastic atom-molecular scattering at superlow energies and studies on the problem of condensed hydrogen. Hydrogen atoms production is realized at dissociation in non-electrode high-frequency or superhigh-frequency discharge. A method of hydrogen quantum generator and of its modifications appeared to be rather an effective means to study collisional changes of spin state of hydrogen atoms. First important results on storage and stabilization of the gas of polarized hydrogen atoms are received

  20. Influence of spatial and temporal coherences on atomic resolution high angle annular dark field imaging

    Energy Technology Data Exchange (ETDEWEB)

    Beyer, Andreas, E-mail: andreas.beyer@physik.uni-marburg.de; Belz, Jürgen; Knaub, Nikolai; Jandieri, Kakhaber; Volz, Kerstin

    2016-10-15

    Aberration-corrected (scanning) transmission electron microscopy ((S)TEM) has become a widely used technique when information on the chemical composition is sought on an atomic scale. To extract the desired information, complementary simulations of the scattering process are inevitable. Often the partial spatial and temporal coherences are neglected in the simulations, although they can have a huge influence on the high resolution images. With the example of binary gallium phosphide (GaP) we elucidate the influence of the source size and shape as well as the chromatic aberration on the high angle annular dark field (HAADF) intensity. We achieve a very good quantitative agreement between the frozen phonon simulation and experiment for different sample thicknesses when a Lorentzian source distribution is assumed and the effect of the chromatic aberration is considered. Additionally the influence of amorphous layers introduced by the preparation of the TEM samples is discussed. Taking into account these parameters, the intensity in the whole unit cell of GaP, i.e. at the positions of the different atomic columns and in the region between them, is described correctly. With the knowledge of the decisive parameters, the determination of the chemical composition of more complex, multinary materials becomes feasible. - Highlights: • Atomic resolution high angle annular dark field images of gallium phosphide are compared quantitatively with simulated ones. • The influence of partial spatial and temporal coherence on the HAADF-intensity is investigated. • The influence of amorphous layers introduced by the sample preparation is simulated.

  1. On the atomic displacement fields of small interstitial dislocation loops

    International Nuclear Information System (INIS)

    Zhou, Z.; Dudarev, S.L.; Jenkins, M.L.; Sutton, A.P.; Kirk, M.A.

    2005-01-01

    The atomic displacement fields of dislocation loops of size 1-5 nm formed by self-interstitial atoms in α-Fe have been calculated using isotropic elasticity theory and anisotropic elasticity theory, and compared with atomic simulations for loops formed by 43-275 self-interstitial atoms. The atomic displacements predicted by anisotropic elasticity theory were in good agreement with those given by the atomistic simulations at distances greater than 3 nm from the loop plane, but the displacements predicted by isotropic elasticity theory showed significant discrepancies at distances up to 15 nm

  2. Theoretical Atomic Physics code development IV: LINES, A code for computing atomic line spectra

    International Nuclear Information System (INIS)

    Abdallah, J. Jr.; Clark, R.E.H.

    1988-12-01

    A new computer program, LINES, has been developed for simulating atomic line emission and absorption spectra using the accurate fine structure energy levels and transition strengths calculated by the (CATS) Cowan Atomic Structure code. Population distributions for the ion stages are obtained in LINES by using the Local Thermodynamic Equilibrium (LTE) model. LINES is also useful for displaying the pertinent atomic data generated by CATS. This report describes the use of LINES. Both CATS and LINES are part of the Theoretical Atomic PhysicS (TAPS) code development effort at Los Alamos. 11 refs., 9 figs., 1 tab

  3. Mechanical Properties of Boehmite Evaluated by Atomic Force Microscopy Experiments and Molecular Dynamic Finite Element Simulations

    International Nuclear Information System (INIS)

    Fankhanel, J.; Daum, B.; Kempe, A.; Rolfes, R.; Silbernagl, D.; Khorasani, M.Gh.Z.; Sturm, H.; Sturm, H.

    2016-01-01

    Boehmite nanoparticles show great potential in improving mechanical properties of fiber reinforced polymers. In order to predict the properties of nanocomposites, knowledge about the material parameters of the constituent phases, including the boehmite particles, is crucial. In this study, the mechanical behavior of boehmite is investigated using Atomic Force Microscopy (AFM) experiments and Molecular Dynamic Finite Element Method (MDFEM) simulations. Young’s modulus of the perfect crystalline boehmite nanoparticles is derived from numerical AFM simulations. Results of AFM experiments on boehmite nanoparticles deviate significantly. Possible causes are identified by experiments on complementary types of boehmite, that is, geological and hydrothermally synthesized samples, and further simulations of imperfect crystals and combined boehmite/epoxy models. Under certain circumstances, the mechanical behavior of boehmite was found to be dominated by inelastic effects that are discussed in detail in the present work. The studies are substantiated with accompanying X-ray diffraction and Raman experiments.

  4. Kr atoms and their clustering in zeolite A

    CERN Document Server

    Lim, W T; Jung, K J; Heo, N H

    2001-01-01

    The positions of Kr atoms encapsulated in the molecular-dimensioned cavities of fully dehydrated zeolite A of unit-cell composition Cs sub 3 Na sub 8 HSi sub 1 sub 2 Al sub 1 sub 2 O sub 4 sub 8 (Cs sub 3 -A) have been determined. Cs sub 3 -A was exposed to 1025 atm of krypton gas at 400 .deg. C for four days, followed by cooling at pressure to encapsulate Kr atoms. The resulting crystal structure of Cs sub 3 -A(6Kr) (a=12.247(2) A, R sub 1 =0.078, and R sub 2 =0.085) has been determined by single-crystal X-ray diffraction techniques in the cubic space group Pm3m at 21(1) .deg. C and 1 atm. In the crystal structure of Cs sub 3 -A(6Kr), six Kr atoms per unit cell are distributed over three crystallographically distinct positions: each unit cell contains one Kr atom at Kr(1) on a threefold axis in the sodalite unit, three at Kr(2) opposite four-rings in the large cavity , and two at Kr(3) on threefold axes in the large cavity . Relatively strong interactions of Kr atoms at Kr(1) and Kr(3) with Na sup + ions of ...

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

    Science.gov (United States)

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

    2018-05-01

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

  6. Simulation of operational processes in hospital emergency units as lean healthcare tool

    Directory of Open Access Journals (Sweden)

    Andreia Macedo Gomes

    2017-07-01

    Full Text Available Recently, the Lean philosophy is gaining importance due to a competitive environment, which increases the need to reduce costs. Lean practices and tools have been applied to manufacturing, services, supply chain, startups and, the next frontier is healthcare. Most lean techniques can be easily adapted to health organizations. Therefore, this paper intends to summarize Lean practices and tools that are already being applied in health organizations. Among the numerous techniques and lean tools used, this research highlights the Simulation. Therefore, in order to understand the use of Simulation as a Lean Healthcare tool, this research aims to analyze, through the simulation technique, the operational dynamics of the service process of a fictitious hospital emergency unit. Initially a systematic review of the literature on the practices and tools of Lean Healthcare was carried out, in order to identify the main techniques practiced. The research highlighted Simulation as the sixth most cited tool in the literature. Subsequently, a simulation of a service model of an emergency unit was performed through the Arena software. As a main result, it can be highlighted that the attendants of the built model presented a degree of idleness, thus, they are able to atend a greater demand. As a last conclusion, it was verified that the emergency room is the process with longer service time and greater overload.

  7. Absorption and folding of melittin onto lipid bilayer membranes via unbiased atomic detail microsecond molecular dynamics simulation.

    Science.gov (United States)

    Chen, Charles H; Wiedman, Gregory; Khan, Ayesha; Ulmschneider, Martin B

    2014-09-01

    Unbiased molecular simulation is a powerful tool to study the atomic details driving functional structural changes or folding pathways of highly fluid systems, which present great challenges experimentally. Here we apply unbiased long-timescale molecular dynamics simulation to study the ab initio folding and partitioning of melittin, a template amphiphilic membrane active peptide. The simulations reveal that the peptide binds strongly to the lipid bilayer in an unstructured configuration. Interfacial folding results in a localized bilayer deformation. Akin to purely hydrophobic transmembrane segments the surface bound native helical conformer is highly resistant against thermal denaturation. Circular dichroism spectroscopy experiments confirm the strong binding and thermostability of the peptide. The study highlights the utility of molecular dynamics simulations for studying transient mechanisms in fluid lipid bilayer systems. This article is part of a Special Issue entitled: Interfacially Active Peptides and Proteins. Guest Editors: William C. Wimley and Kalina Hristova. Copyright © 2014. Published by Elsevier B.V.

  8. Disposal of radioactive wastes arising in the United Kingdom from the peaceful uses of atomic energy

    CERN Document Server

    Bryant, P M

    1971-01-01

    This paper describes United Kingdom policy in relation to radioactive waste and summarises the relevant legislation ad methods of control. Data are given on the amounts of radioactivity discharged as waste from establishments of the United Kingdom Atomic Energy Authority, the nuclear power stations operated by the Electricity Generating Boards and other users of radioactive materials. Studies of the behaviour of radioactivity in the environment are reported with particular reference to food chains and other potential sources of irradiation of the public. The results of environmental monitoring are presented and estimates are made of radiation doses received by individual members of the public and larger population groups as a result of waste disposal. It is concluded that the doses received are all within the appropriate limits recommended by the International Commission on Radiological Protection, and in most cases are trivial.

  9. Accelerating cardiac bidomain simulations using graphics processing units.

    Science.gov (United States)

    Neic, A; Liebmann, M; Hoetzl, E; Mitchell, L; Vigmond, E J; Haase, G; Plank, G

    2012-08-01

    Anatomically realistic and biophysically detailed multiscale computer models of the heart are playing an increasingly important role in advancing our understanding of integrated cardiac function in health and disease. Such detailed simulations, however, are computationally vastly demanding, which is a limiting factor for a wider adoption of in-silico modeling. While current trends in high-performance computing (HPC) hardware promise to alleviate this problem, exploiting the potential of such architectures remains challenging since strongly scalable algorithms are necessitated to reduce execution times. Alternatively, acceleration technologies such as graphics processing units (GPUs) are being considered. While the potential of GPUs has been demonstrated in various applications, benefits in the context of bidomain simulations where large sparse linear systems have to be solved in parallel with advanced numerical techniques are less clear. In this study, the feasibility of multi-GPU bidomain simulations is demonstrated by running strong scalability benchmarks using a state-of-the-art model of rabbit ventricles. The model is spatially discretized using the finite element methods (FEM) on fully unstructured grids. The GPU code is directly derived from a large pre-existing code, the Cardiac Arrhythmia Research Package (CARP), with very minor perturbation of the code base. Overall, bidomain simulations were sped up by a factor of 11.8 to 16.3 in benchmarks running on 6-20 GPUs compared to the same number of CPU cores. To match the fastest GPU simulation which engaged 20 GPUs, 476 CPU cores were required on a national supercomputing facility.

  10. Atomic force microscope adhesion measurements and atomistic molecular dynamics simulations at different humidities

    International Nuclear Information System (INIS)

    Seppä, Jeremias; Sairanen, Hannu; Korpelainen, Virpi; Husu, Hannu; Heinonen, Martti; Lassila, Antti; Reischl, Bernhard; Raiteri, Paolo; Rohl, Andrew L; Nordlund, Kai

    2017-01-01

    Due to their operation principle atomic force microscopes (AFMs) are sensitive to all factors affecting the detected force between the probe and the sample. Relative humidity is an important and often neglected—both in experiments and simulations—factor in the interaction force between AFM probe and sample in air. This paper describes the humidity control system designed and built for the interferometrically traceable metrology AFM (IT-MAFM) at VTT MIKES. The humidity control is based on circulating the air of the AFM enclosure via dryer and humidifier paths with adjustable flow and mixing ratio of dry and humid air. The design humidity range of the system is 20–60 %rh. Force–distance adhesion studies at humidity levels between 25 %rh and 53 %rh are presented and compared to an atomistic molecular dynamics (MD) simulation. The uncertainty level of the thermal noise method implementation used for force constant calibration of the AFM cantilevers is 10 %, being the dominant component of the interaction force measurement uncertainty. Comparing the simulation and the experiment, the primary uncertainties are related to the nominally 7 nm radius and shape of measurement probe apex, possible wear and contamination, and the atomistic simulation technique details. The interaction forces are of the same order of magnitude in simulation and measurement (5 nN). An elongation of a few nanometres of the water meniscus between probe tip and sample, before its rupture, is seen in simulation upon retraction of the tip in higher humidity. This behaviour is also supported by the presented experimental measurement data but the data is insufficient to conclusively verify the quantitative meniscus elongation. (paper)

  11. Just Running Around: Some Reminiscences of Early Simulation/Gaming in the United Kingdom

    Science.gov (United States)

    van Ments, Morry

    2011-01-01

    The article begins with an abbreviated CV of the author and then recounts the formation of Society for the Advancement of Games and Simulation in Education and Training (SAGSET) and the early days of simulation and gaming in the United Kingdom. Four strands of elements of development are described together with the key events of the 1970s and…

  12. Chemical reaction between single hydrogen atom and graphene

    International Nuclear Information System (INIS)

    Ito, Atsushi; Nakamura, Hiroaki; Takayama, Arimichi

    2007-04-01

    We study chemical reaction between a single hydrogen atom and a graphene, which is the elemental reaction between hydrogen and graphitic carbon materials. In the present work, classical molecular dynamics simulation is used with modified Brenner's empirical bond order potential. The three reactions, that is, absorption reaction, reflection reaction and penetration reaction, are observed in our simulation. Reaction rates depend on the incident energy of the hydrogen atom and the graphene temperature. The dependence can be explained by the following mechanisms: (1) The hydrogen atom receives repulsive force by π-electrons in addition to nuclear repulsion. (2) Absorbing the hydrogen atom, the graphene transforms its structure to the 'overhand' configuration such as sp 3 state. (3) The hexagonal hole of the graphene is expanded during the penetration of the hydrogen atom. (author)

  13. Multidisciplinary Simulation Acceleration using Multiple Shared-Memory Graphical Processing Units

    Science.gov (United States)

    Kemal, Jonathan Yashar

    For purposes of optimizing and analyzing turbomachinery and other designs, the unsteady Favre-averaged flow-field differential equations for an ideal compressible gas can be solved in conjunction with the heat conduction equation. We solve all equations using the finite-volume multiple-grid numerical technique, with the dual time-step scheme used for unsteady simulations. Our numerical solver code targets CUDA-capable Graphical Processing Units (GPUs) produced by NVIDIA. Making use of MPI, our solver can run across networked compute notes, where each MPI process can use either a GPU or a Central Processing Unit (CPU) core for primary solver calculations. We use NVIDIA Tesla C2050/C2070 GPUs based on the Fermi architecture, and compare our resulting performance against Intel Zeon X5690 CPUs. Solver routines converted to CUDA typically run about 10 times faster on a GPU for sufficiently dense computational grids. We used a conjugate cylinder computational grid and ran a turbulent steady flow simulation using 4 increasingly dense computational grids. Our densest computational grid is divided into 13 blocks each containing 1033x1033 grid points, for a total of 13.87 million grid points or 1.07 million grid points per domain block. To obtain overall speedups, we compare the execution time of the solver's iteration loop, including all resource intensive GPU-related memory copies. Comparing the performance of 8 GPUs to that of 8 CPUs, we obtain an overall speedup of about 6.0 when using our densest computational grid. This amounts to an 8-GPU simulation running about 39.5 times faster than running than a single-CPU simulation.

  14. Atomic friction at exposed and buried graphite step edges: Experiments and simulations

    Energy Technology Data Exchange (ETDEWEB)

    Ye, Zhijiang; Martini, Ashlie, E-mail: amartini@ucmerced.edu [School of Engineering, University of California Merced, 5200 N. Lake Road, Merced, California 95343 (United States)

    2015-06-08

    The surfaces of layered materials such as graphite exhibit step edges that affect friction. Step edges can be exposed, where the step occurs at the outmost layer, or buried, where the step is underneath another layer of material. Here, we study friction at exposed and buried step edges on graphite using an atomic force microscope (AFM) and complementary molecular dynamics simulations of the AFM tip apex. Exposed and buried steps exhibit distinct friction behavior, and the friction on either step is affected by the direction of sliding, i.e., moving up or down the step, and the bluntness of the tip. These trends are analyzing in terms of the trajectory of the AFM tip as it moves over the step, which is a convolution of the topography of the surface and the tip shape.

  15. Atomic friction at exposed and buried graphite step edges: Experiments and simulations

    International Nuclear Information System (INIS)

    Ye, Zhijiang; Martini, Ashlie

    2015-01-01

    The surfaces of layered materials such as graphite exhibit step edges that affect friction. Step edges can be exposed, where the step occurs at the outmost layer, or buried, where the step is underneath another layer of material. Here, we study friction at exposed and buried step edges on graphite using an atomic force microscope (AFM) and complementary molecular dynamics simulations of the AFM tip apex. Exposed and buried steps exhibit distinct friction behavior, and the friction on either step is affected by the direction of sliding, i.e., moving up or down the step, and the bluntness of the tip. These trends are analyzing in terms of the trajectory of the AFM tip as it moves over the step, which is a convolution of the topography of the surface and the tip shape

  16. Concept of APDL, the atomic process description language

    International Nuclear Information System (INIS)

    Sasaki, Akira

    2004-01-01

    The concept of APDL, the Atomic Process Description Language, which provides simple and complete description of atomic model is presented. The syntax to describe electron orbital and configuration is defined for the use in the atomic structure, kinetics and spectral synthesis simulation codes. (author)

  17. Physics of atoms and molecules

    International Nuclear Information System (INIS)

    Bransden, B.H.; Joachain, C.J.

    1983-01-01

    This book presents a unified account of the physics of atoms and molecules at a level suitable for second- and third-year undergraduate students of physics and physical chemistry. Following a brief historical introduction to the subject the authors outline the ideas and approximation methods of quantum mechanics to be used later in the book. Six chapters look at the structure of atoms and the interactions between atoms and electromagnetic radiation. The authors then move on to describe the structure of molecules and molecular spectra. Three chapters deal with atomic collisions, the scattering of electrons by atoms and the scattering of atoms by atoms. The concluding chapter considers a few of the many important applications of atomic physics within astrophysics, laser technology, and nuclear fusion. Problems are given at the end of each chapter, with hints at the solutions in an appendix. Other appendices include various special topics and derivations together with useful tables of units. (author)

  18. Site-selective substitutional doping with atomic precision on stepped Al (111) surface by single-atom manipulation.

    Science.gov (United States)

    Chen, Chang; Zhang, Jinhu; Dong, Guofeng; Shao, Hezhu; Ning, Bo-Yuan; Zhao, Li; Ning, Xi-Jing; Zhuang, Jun

    2014-01-01

    In fabrication of nano- and quantum devices, it is sometimes critical to position individual dopants at certain sites precisely to obtain the specific or enhanced functionalities. With first-principles simulations, we propose a method for substitutional doping of individual atom at a certain position on a stepped metal surface by single-atom manipulation. A selected atom at the step of Al (111) surface could be extracted vertically with an Al trimer-apex tip, and then the dopant atom will be positioned to this site. The details of the entire process including potential energy curves are given, which suggests the reliability of the proposed single-atom doping method.

  19. Computational design of metal-organic frameworks with paddlewheel-type secondary building units

    Science.gov (United States)

    Schwingenschlogl, Udo; Peskov, Maxim V.; Masghouni, Nejib

    We employ the TOPOS package to study 697 coordination polymers containing paddlewheel-type secondary building units. The underlying nets are analyzed and 3 novel nets are chosen as potential topologies for paddlewheel-type metal organic frameworks (MOFs). Dicarboxylate linkers are used to build basic structures for novel isoreticular MOF series, aiming at relatively compact structures with a low number of atoms per unit cell. The structures are optimized using density functional theory. Afterwards the Grand Canonical Monte Carlo approach is employed to generate adsorption isotherms for CO2, CO, and CH4 molecules. We utilize the universal forcefield for simulating the interaction between the molecules and hosting MOF. The diffusion behavior of the molecules inside the MOFs is analyzed by molecular dynamics simulations.

  20. An evolutionary programming based simulated annealing method for solving the unit commitment problem

    Energy Technology Data Exchange (ETDEWEB)

    Christober Asir Rajan, C. [Department of EEE, Pondicherry Engineering College, Pondicherry 605014 (India); Mohan, M.R. [Department of EEE, Anna University, Chennai 600 025 (India)

    2007-09-15

    This paper presents a new approach to solve the short-term unit commitment problem using an evolutionary programming based simulated annealing method. The objective of this paper is to find the generation scheduling such that the total operating cost can be minimized, when subjected to a variety of constraints. This also means that it is desirable to find the optimal generating unit commitment in the power system for the next H hours. Evolutionary programming, which happens to be a global optimisation technique for solving unit commitment Problem, operates on a system, which is designed to encode each unit's operating schedule with regard to its minimum up/down time. In this, the unit commitment schedule is coded as a string of symbols. An initial population of parent solutions is generated at random. Here, each schedule is formed by committing all the units according to their initial status (''flat start''). Here the parents are obtained from a pre-defined set of solution's, i.e. each and every solution is adjusted to meet the requirements. Then, a random recommitment is carried out with respect to the unit's minimum down times. And SA improves the status. The best population is selected by evolutionary strategy. The Neyveli Thermal Power Station (NTPS) Unit-II in India demonstrates the effectiveness of the proposed approach; extensive studies have also been performed for different power systems consists of 10, 26, 34 generating units. Numerical results are shown comparing the cost solutions and computation time obtained by using the Evolutionary Programming method and other conventional methods like Dynamic Programming, Lagrangian Relaxation and Simulated Annealing and Tabu Search in reaching proper unit commitment. (author)

  1. Atomic scale simulations of pyrochlore oxides with a tight-binding variable-charge model: implications for radiation tolerance

    International Nuclear Information System (INIS)

    Sattonnay, G; Tétot, R

    2014-01-01

    Atomistic simulations with new interatomic potentials derived from a tight-binding variable-charge model were performed in order to investigate the lattice properties and the defect formation energies in Gd 2 Ti 2 O 7 and Gd 2 Zr 2 O 7 pyrochlores. The main objective was to determine the role played by the defect stability on the radiation tolerance of these compounds. Calculations show that the titanate has a more covalent character than the zirconate. Moreover, the properties of oxygen Frenkel pairs, cation antisite defects and cation Frenkel pairs were studied. In Gd 2 Ti 2 O 7 the cation antisite defect and the Ti-Frenkel pair are not stable: they evolve towards more stable defect configurations during the atomic relaxation process. This phenomenon is driven by a decrease of the Ti coordination number down to five which leads to a local atomic reorganization and strong structural distortions around the defects. These kinds of atomic rearrangements are not observed around defects in Gd 2 Zr 2 O 7 . Therefore, the defect stability in A 2 B 2 O 7 depends on the ability of B atoms to accommodate high coordination number (higher than six seems impossible for Ti). The accumulation of structural distortions around Ti-defects due to this phenomenon could drive the Gd 2 Ti 2 O 7 amorphization induced by irradiation. (paper)

  2. The effect of atoms excited by electron beam on metal evaporation

    CERN Document Server

    Xie Guo Feng; Ying Chun Tong

    2002-01-01

    In atomic vapor laser isotope separation (AVLIS), the metal is heated to melt by electron beams. The vapor atoms may be excited by electrons when flying through the electron beam. The excited atoms may be deexcited by inelastic collision during expansion. The electronic energy transfers translational energy. In order to analyse the effect of reaction between atoms and electron beams on vapor physical parameters, such as density, velocity and temperature, direct-simulation Monte Carlo method (DSMC) is used to simulate the 2-D gadolinium evaporation from long and narrow crucible. The simulation results show that the velocity and temperature of vapor increase, and the density decreases

  3. Part-task simulator of a WWER-440 type nuclear power plant unit

    International Nuclear Information System (INIS)

    Palecek, P.

    1990-01-01

    In the present paper the design of a part-task simulator for WWER-440 type nuclear power plant units by the CEZ (Czech Power Works) Concern is reported. This part-task simulator has been designed for the training of NPP operating personnel. It includes a central computer that is coupled with the training work places and the trainer place. Interchange of information is performed by functional keyboards and semigraphical colour displays. The process is simulated, also in real time scale, on the basis of dynamic models. In addition to the precision of the models used, great importance has primarily been attached to plasticity of information presentation. The part-task simulator may be applied to simulation and demonstration as well as to teaching purposes. The paper presents the achieved state of implementation of the part-task simulator and points out some further stage of evolution. (author)

  4. Hydrogen atom kinetics in capacitively coupled plasmas

    Science.gov (United States)

    Nunomura, Shota; Katayama, Hirotaka; Yoshida, Isao

    2017-05-01

    Hydrogen (H) atom kinetics has been investigated in capacitively coupled very high frequency (VHF) discharges at powers of 16-780 mW cm-2 and H2 gas pressures of 0.1-2 Torr. The H atom density has been measured using vacuum ultra violet absorption spectroscopy (VUVAS) with a micro-discharge hollow cathode lamp as a VUV light source. The measurements have been performed in two different electrode configurations of discharges: conventional parallel-plate diode and triode with an intermediate mesh electrode. We find that in the triode configuration, the H atom density is strongly reduced across the mesh electrode. The H atom density varies from ˜1012 cm-3 to ˜1010 cm-3 by crossing the mesh with 0.2 mm in thickness and 36% in aperture ratio. The fluid model simulations for VHF discharge plasmas have been performed to study the H atom generation, diffusion and recombination kinetics. The simulations suggest that H atoms are generated in the bulk plasma, by the electron impact dissociation (e + H2 \\to e + 2H) and the ion-molecule reaction (H2 + + H2 \\to {{{H}}}3+ + H). The diffusion of H atoms is strongly limited by a mesh electrode, and thus the mesh geometry influences the spatial distribution of the H atoms. The loss of H atoms is dominated by the surface recombination.

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

    International Nuclear Information System (INIS)

    Favalli, Renata Cristina

    2002-01-01

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

  6. Atomic Energy Act 1946

    International Nuclear Information System (INIS)

    1946-01-01

    This Act provides for the development of atomic energy in the United Kingdom and for its control. It details the duties and powers of the competent Minister, in particular his powers to obtain information on and to inspect materials, plant and processes, to control production and use of atomic energy and publication of information thereon. Also specified is the power to search for and work minerals and to acquire property. (NEA) [fr

  7. Point defects and irradiation in oxides: simulations at the atomic scale; Defauts ponctuels et irradiation dans les oxydes: simulation a l'echelle atomique

    Energy Technology Data Exchange (ETDEWEB)

    Crocombette, J.P

    2005-12-15

    The studies done by Jean-Paul Crocombette between 1996 and 2005 in the Service de Recherches de Metallurgie Physique of the Direction de l'Energie Nucleaire in Saclay are presented in this Habilitation thesis. These works were part of the material science researches on the ageing, especially under irradiation, of oxides of interest for the nuclear industry. In this context simulation studies at the atomic scale were performed on two elementary components of ageing under irradiation : point defects and displacement cascades ; using two complementary simulation techniques : ab initio electronic structure calculations and empirical potential molecular dynamics. The first part deals with point defects : self defects (vacancies or interstitials) or hetero-atomic dopants. One first recalls the energetics of such defects in oxides, the specific features of defects calculations and the expected accuracy of these calculations. Then one presents the results obtained on uranium dioxide, oxygen in silver and amorphous silica. The second part tackles the modelling of disintegration recoil nuclei in various?displacement cascades created by crystalline matrices for actinide waste disposal. Cascade calculations give access to the amorphization mechanisms under irradiation of these materials. One thus predicts that the amorphization in zircon takes place directly in the tracks whereas in lanthanum zirconate, the amorphization proceeds through the accumulation of point defects. Finally the prospects of these studies are discussed. (author)

  8. Mechanical filter for alkali atoms

    CERN Document Server

    Toporkov, D K

    2000-01-01

    A device for separating gases of different mass is discussed. Such a device could be used in a laser-driven spin exchange source of polarized hydrogen atoms to reduce the contamination of alkali atoms. A Monte Carlo simulation has shown that the suggested apparatus based on a commercial turbo pump could reduce by a factor of 10-15 the concentration of the alkali-metal atoms in the hydrogen flow from a laser driven polarized source. This would greatly enhance the effective polarization in hydrogen targets.

  9. Atomic Energy Authority Act 1954

    International Nuclear Information System (INIS)

    1954-01-01

    This Act provides for the setting up of an Atomic Energy Authority for the United Kingdom. It also makes provision for the Authority's composition, powers, duties, rights and liabilities, and may amend, as a consequence of the establishment of the Authority and in connection therewith, the Atomic Energy Act, 1946, the Radioactive Substances Act 1948 and other relevant enactments. (NEA) [fr

  10. Simulations and field tests of a reactor coolant pump emergency start-up by means of remote gas units

    International Nuclear Information System (INIS)

    Omahen, P.; Gubina, F.

    1992-01-01

    The problem of the reactor coolant pump start-up in case of emergency by means of remote gas power plant units was analyzed. In this paper a simulation model is developed which enabled a detailed simulation of the transient process occurring at the start-up. The start-up of the RCP motor set was simulated in case of available one and two gas units. The field tests were performed and the measured variable values complied well with the simulation results. Two gas units have been determined as a safe start-up scheme of the RCP motor set considering for safety reasons accepted busbars and motor protection settings. A derived model for deep rotor bars was experimentally confirmed as effective means for the RCP motor set start-up transient simulation. Start-up procedures have been designed and adopted to the safety procedures of the Nuclear Power Plant Krsko

  11. Approval of multiple unit trains by means of the simulation of contact wire/pantograph; Triebfahrzeugzulassung mithilfe der Simulation Fahrdraht/Stromabnehmer

    Energy Technology Data Exchange (ETDEWEB)

    Reichmann, Thomas; Raubold, Johannes [Siemens AG, Erlangen (Germany). Industry Sector, Mobility Div.

    2011-04-15

    The simulation program employed at Siemens adopting the finite element method delivers reliable findings about the dynamic interaction between pantographs and overhead contact lines and was verified by a validation according to EN 50318. In particular, a considerable reduction of measurement expenses for approval procedures of multiple unit trains with a lot of combination options for pantograph arrangements can be achieved by means of these simulations. (orig.)

  12. Influence of source configuration on spectral composition of gamma-ray beams from 60Co teletherapy units

    International Nuclear Information System (INIS)

    Ehrlich, M.; Soares, C.G.; Jackson, B.; Lanoue, P.

    1978-01-01

    Measurements were made of the photon spectra of simulated 60 Co teletherapy beams. Various source configurations and source environments of practical interest were employed for this purpose. The sources consisted of activated cobalt pellets packed into steel capsules. Several combinations of capsule diameters and heights of pellet layers were used. The spacer materials filling the remaining capsule volume were chosen to be of high, intermediate, or low atomic number. The capsules could be inserted, one at a time, into a compartment of either tungsten or brass, simulating the central section of popular commercial 60 Co teletherapy units. There also was some choice in the atomic number of the structural elements holding the capsules in place in the compartment. The largest contribution of scattered photons was found to occur when the materials close to the source pellets had atomic numbers in the vicinity of 30. (author)

  13. PORFLOW Simulations Supporting Saltstone Disposal Unit Design Optimization

    Energy Technology Data Exchange (ETDEWEB)

    Flach, G. P. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Hang, T. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Taylor, G. A. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2015-12-10

    SRNL was requested by SRR to perform PORFLOW simulations to support potential cost-saving design modifications to future Saltstone Disposal Units in Z-Area (SRR-CWDA-2015-00120). The design sensitivity cases are defined in a modeling input specification document SRR-CWDA-2015-00133 Rev. 1. A high-level description of PORFLOW modeling and interpretation of results are provided in SRR-CWDA-2015-00169. The present report focuses on underlying technical issues and details of PORFLOW modeling not addressed by the input specification and results interpretation documents. Design checking of PORFLOW modeling is documented in SRNL-L3200-2015-00146.

  14. Atomic insight into tribochemical wear mechanism of silicon at the Si/SiO{sub 2} interface in aqueous environment: Molecular dynamics simulations using ReaxFF reactive force field

    Energy Technology Data Exchange (ETDEWEB)

    Wen, Jialin; Ma, Tianbao [State Key Laboratory of Tribology, Tsinghua University, Beijing 100084 (China); Zhang, Weiwei; Psofogiannakis, George; Duin, Adri C.T. van [Department of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, PA 16802 (United States); Chen, Lei; Qian, Linmao [Tribology Research Institute, Key Laboratory of Advanced Technologies of Materials (Ministry of Education), Southwest Jiaotong University, Chengdu 610031 (China); Hu, Yuanzhong [State Key Laboratory of Tribology, Tsinghua University, Beijing 100084 (China); Lu, Xinchun, E-mail: xclu@tsinghua.edu.cn [State Key Laboratory of Tribology, Tsinghua University, Beijing 100084 (China)

    2016-12-30

    Highlights: • New ReaxFF reactive force field was applied to simulate the tribochemical wear process at Si/SiO{sub 2} interface. • Wear of silicon atoms is due to the breaking of Si–O–Si bonds and Si–Si–O–Si bond chains on the Si substrate. • Interfacial bridge bonds play an important role during the tribochemical wear process. • Higher pressures applied to the silica phase can cause more Si atoms to be removed by forming more interfacial bridge bonds. • Water plays an opposing role in the wear process because of its both chemical and mechanical effects. - Abstract: In this work, the atomic mechanism of tribochemical wear of silicon at the Si/SiO{sub 2} interface in aqueous environment was investigated using ReaxFF molecular dynamics (MD) simulations. Two types of Si atom removal pathways were detected in the wear process. The first is caused by the destruction of stretched Si–O–Si bonds on the Si substrate surface and is assisted by the attachment of H atoms on the bridging oxygen atoms of the bonds. The other is caused by the rupture of Si–Si bonds in the stretched Si–Si–O–Si bond chains at the interface. Both pathways effectively remove Si atoms from the silicon surface via interfacial Si–O–Si bridge bonds. Our simulations also demonstrate that higher pressures applied to the silica phase can cause more Si atoms to be removed due to the formation of increased numbers of interfacial Si–O–Si bridge bonds. Besides, water plays a dual role in the wear mechanism, by oxidizing the Si substrate surface as well as by preventing the close contact of the surfaces. This work shows that the removal of Si atoms from the substrate is a result of both chemical reaction and mechanical effects and contributes to the understanding of tribochemical wear behavior in the microelectromechanical systems (MEMS) and Si chemical mechanical polishing (CMP) process.

  15. The effect of deposition energy of energetic atoms on the growth and structure of ultrathin amorphous carbon films studied by molecular dynamics simulations

    KAUST Repository

    Wang, N; Komvopoulos, K

    2014-01-01

    The growth and structure of ultrathin amorphous carbon films was investigated by molecular dynamics simulations. The second-generation reactive-empirical-bond-order potential was used to model atomic interactions. Films with different structures

  16. Learning about the Unit Cell and Crystal Lattice with Computerized Simulations and Games: A Pilot Study

    Science.gov (United States)

    Luealamai, Sutha; Panijpan, Bhinyo

    2012-01-01

    The authors have developed a computer-based learning module on the unit cell of various types of crystal. The module has two components: the virtual unit cell (VUC) part and the subsequent unit cell hunter part. The VUC is a virtual reality simulation for students to actively arrive at the unit cell from exploring, from a broad view, the crystal…

  17. Comparison of forcefields for molecular dynamics simulations of hydrocarbon phase diagrams

    Science.gov (United States)

    Pisarev, V. V.; Zakharov, S. A.

    2018-01-01

    Molecular dynamics calculations of vapor-liquid equilibrium of methane-n-butane mixture are performed. Three force-field models are tested: the TraPPE-UA united-atom forcefield, LOPLS-AA all-atom forcefield and a fully flexible version of the TraPPE-EH all-atom forcefield. All those forcefields reproduce well the composition of liquid phase in the mixture as a function of pressure at the 300 K isotherm, while significant discrepancies from experimental data are observed in the saturated vapor compositions with OPLS-AA and TraPPE-UA forcefields. The best agreement with the experimental phase diagram is found with TraPPE-EH forcefield which accurately reproduces compositions of both liquid and vapor phase. This forcefield can be recommended for simulation of two-phase hydrocarbon systems.

  18. Test of four stand growth simulators for the northeastern United States

    Science.gov (United States)

    Thomas M. Schuler; David A. Marquis; Richard L. Ernst; Brian T. Simpson; Brian T. Simpson

    1993-01-01

    Evaluates SILVAH, FIBER, NE-TWIGS, and OAKSIM, simulators commonly used in the northeastern United States, by comparing predicted stand development with actual stand development records for periods ranging from 15 to 50 years. Results varied with stand parameter, forest type, projection length, and geographic area. Except in the spruce-fir forest type where FIBER...

  19. Atomic Energy (Miscellaneous Provisions) Act 1981

    International Nuclear Information System (INIS)

    1981-01-01

    This Act extends the power of the United Kingdom Atomic Energy Authority to dispose of shares held by it in any company, and the power of the Secretary of State for Energy to dispose of shares held by him in companies engaged in activities in the field of atomic energy or radioactive substances. (NEA) [fr

  20. 77 FR 31026 - Use of Computer Simulation of the United States Blood Supply in Support of Planning for Emergency...

    Science.gov (United States)

    2012-05-24

    ...] Use of Computer Simulation of the United States Blood Supply in Support of Planning for Emergency... entitled: ``Use of Computer Simulation of the United States Blood Supply in Support of Planning for... and panel discussions with experts from academia, regulated industry, government, and other...

  1. Chain formation of metal atoms

    DEFF Research Database (Denmark)

    Bahn, Sune Rastad; Jacobsen, Karsten Wedel

    2001-01-01

    The possibility of formation of single-atomic chains by manipulation of nanocontacts is studied for a selection of metals (Ni, Pd, Pt, Cu, Ag, Au). Molecular dynamics simulations show that the tendency for chain formation is strongest for Au and Pt. Density functional theory calculations indicate...... that the metals which form chains exhibit pronounced many-atom interactions with strong bonding in low coordinated systems....

  2. Spray deposition using impulse atomization technique

    International Nuclear Information System (INIS)

    Ellendt, N.; Schmidt, R.; Knabe, J.; Henein, H.; Uhlenwinkel, V.

    2004-01-01

    A novel technique, impulse atomization, has been used for spray deposition. This single fluid atomization technique leads to different spray characteristics and impact conditions of the droplets compared to gas atomization technique which is the common technique used for spray deposition. Deposition experiments with a Cu-6Sn alloy were conducted to evaluate the appropriateness of impulse atomization to produce dense material. Based on these experiments, a model has been developed to simulate the thermal history and the local solidification rates of the deposited material. A numerical study shows how different cooling conditions affect the solidification rate of the material

  3. Unit-cell design for two-dimensional phase-field simulation of microstructure evolution in single-crystal Ni-based superalloys during solidification

    Directory of Open Access Journals (Sweden)

    Dongjia Cao

    2017-12-01

    Full Text Available Phase-field simulation serves as an effective tool for quantitative characterization of microstructure evolution in single-crystal Ni-based superalloys during solidification nowadays. The classic unit cell is either limited to γ dendrites along crystal orientation or too ideal to cover complex morphologies for γ dendrites. An attempt to design the unit cell for two-dimensional (2-D phase-field simulations of microstructure evolution in single-crystal Ni-based superalloys during solidification was thus performed by using the MICRESS (MICRostructure Evolution Simulation Software in the framework of the multi-phase-field (MPF model, and demonstrated in a commercial TMS-113 superalloy. The coupling to CALPHAD (CALculation of PHAse Diagram thermodynamic database was realized via the TQ interface and the experimental diffusion coefficients were utilized in the simulation. Firstly, the classic unit cell with a single γ dendrite along crystal orientation was employed for the phase-field simulation in order to reproduce the microstructure features. Then, such simple unit cell was extended into the cases with two other different crystal orientations, i.e., and . Thirdly, for crystal orientations, the effect of γ dendritic orientations and unit cell sizes on microstructure and microsegregation was comprehensively studied, from which a new unit cell with multiple γ dendrites was proposed. The phase-field simulation with the newly proposed unit cell was further performed in the TMS-113 superalloy, and the microstructure features including the competitive growth of γ dendrites, microsegregation of different solutes and distribution of γ′ grains, can be nicely reproduced.

  4. Algorithm simulating the atom displacement processes induced by the gamma rays on the base of Monte Carlo method

    International Nuclear Information System (INIS)

    Cruz, C. M.; Pinera, I; Abreu, Y.; Leyva, A.

    2007-01-01

    Present work concerns with the implementation of a Monte Carlo based calculation algorithm describing particularly the occurrence of Atom Displacements induced by the Gamma Radiation interactions at a given target material. The Atom Displacement processes were considered only on the basis of single elastic scattering interactions among fast secondary electrons with matrix atoms, which are ejected from their crystalline sites at recoil energies higher than a given threshold energy. The secondary electron transport was described assuming typical approaches on this matter, where consecutive small angle scattering and very low energy transfer events behave as a continuously cuasi-classical electron state changes along a given path length delimited by two discrete high scattering angle and electron energy losses events happening on a random way. A limiting scattering angle was introduced and calculated according Moliere-Bethe-Goudsmit-Saunderson Electron Multiple Scattering, which allows splitting away secondary electrons single scattering processes from multiple one, according which a modified McKinley-Feshbach electron elastic scattering cross section arises. This distribution was statistically sampled and simulated in the framework of the Monte Carlo Method to perform discrete single electron scattering processes, particularly those leading to Atom Displacement events. The possibility of adding this algorithm to present existing open Monte Carlo code systems is analyze, in order to improve their capabilities. (Author)

  5. US Atomic Energy Law

    International Nuclear Information System (INIS)

    1981-01-01

    This is a new volume follows in the series supplementing the volumes 11 and 12 published in 1965 and 1966, updating the collection of Federal Acts and Executive Orders of the President of the United States of America relating to atomic energy legislation. Since the publication of volumes 11 and 12, the US Atomic Energy Act of 1954 alone has been amended 25 times, mainly as a consequence of by the Nuclear Non-Proliferation Act and the Uranium Mill Tailings Radiation Control Act, both of 1978. The Atomic Energy Act of 1954 is supplemented by a selection of the most important Federal Acts, Executive Orders of the President and Resolutions of the Congress. (orig./HSCH) [de

  6. Continental-scale simulation of burn probabilities, flame lengths, and fire size distribution for the United States

    Science.gov (United States)

    Mark A. Finney; Charles W. McHugh; Isaac Grenfell; Karin L. Riley

    2010-01-01

    Components of a quantitative risk assessment were produced by simulation of burn probabilities and fire behavior variation for 134 fire planning units (FPUs) across the continental U.S. The system uses fire growth simulation of ignitions modeled from relationships between large fire occurrence and the fire danger index Energy Release Component (ERC). Simulations of 10,...

  7. A new miniaturized negative-index meta-atom for tri-band applications

    Directory of Open Access Journals (Sweden)

    Hossain Mohammad Jakir

    2017-07-01

    Full Text Available In this paper, a miniature negative index meta-atom was designed; simulated, fabricated and measured based on parallel incidence of electromagnetic wave that can maintain a tri-band applications in microwave spectra. Compare to the other multi-band conventional metamaterial, the proposed meta-atom structure allows miniaturization factor and follows better effective medium ratio (EMR. Finite-integration technique (FIT based computer simulation technology (CST electromagnetic simulator was adopted to examine the design of the meta-atom. It exhibits tri-band response in conjunction with backward wave property over a certain frequency band in the microwave regime. Furthermore, the effective medium ratio is considerably improved compared to previously reported metamaterial. Moreover, few parametric analyses were done with the meta-atom. The size, scattering parameters and effective medium parameters of the proposed negative index miniaturized meta-atom is appropriate for tri-band applications.

  8. Smoldyn on graphics processing units: massively parallel Brownian dynamics simulations.

    Science.gov (United States)

    Dematté, Lorenzo

    2012-01-01

    Space is a very important aspect in the simulation of biochemical systems; recently, the need for simulation algorithms able to cope with space is becoming more and more compelling. Complex and detailed models of biochemical systems need to deal with the movement of single molecules and particles, taking into consideration localized fluctuations, transportation phenomena, and diffusion. A common drawback of spatial models lies in their complexity: models can become very large, and their simulation could be time consuming, especially if we want to capture the systems behavior in a reliable way using stochastic methods in conjunction with a high spatial resolution. In order to deliver the promise done by systems biology to be able to understand a system as whole, we need to scale up the size of models we are able to simulate, moving from sequential to parallel simulation algorithms. In this paper, we analyze Smoldyn, a widely diffused algorithm for stochastic simulation of chemical reactions with spatial resolution and single molecule detail, and we propose an alternative, innovative implementation that exploits the parallelism of Graphics Processing Units (GPUs). The implementation executes the most computational demanding steps (computation of diffusion, unimolecular, and bimolecular reaction, as well as the most common cases of molecule-surface interaction) on the GPU, computing them in parallel on each molecule of the system. The implementation offers good speed-ups and real time, high quality graphics output

  9. Impact of dynamic specimen shape evolution on the atom probe tomography results of doped epitaxial oxide multilayers: Comparison of experiment and simulation

    Energy Technology Data Exchange (ETDEWEB)

    Madaan, Nitesh; Nandasiri, Manjula; Devaraj, Arun, E-mail: arun.devaraj@pnnl.gov [Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, 3335 Innovation Boulevard, Richland, Washington 99354 (United States); Bao, Jie [Energy and Environment Directorate, Pacific Northwest National Laboratory, 902 Battelle Boulevard, Richland, Washington 99354 (United States); Xu, Zhijie [Fundamental and Computational Sciences Directorate, Pacific Northwest National Laboratory, 902 Battelle Boulevard, Richland, Washington 99354 (United States); Thevuthasan, Suntharampillai [Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, 3335 Innovation Boulevard, Richland, Washington 99354 (United States); Qatar Environment and Energy Research Institute, Qatar Foundation, PO Box 5825, Doha (Qatar)

    2015-08-31

    The experimental atom probe tomography (APT) results from two different specimen orientations (top-down and sideways) of a high oxygen ion conducting Samaria-doped-ceria/Scandia-stabilized-zirconia multilayer thin film solid oxide fuel cell electrolyte was compared with level-set method based field evaporation simulations for the same specimen orientations. This experiment-simulation comparison explains the dynamic specimen shape evolution and ion trajectory aberrations that can induce density artifacts in final reconstruction, leading to inaccurate estimation of interfacial intermixing. This study highlights the importance of comparing experimental results with field evaporation simulations when using APT to study oxide heterostructure interfaces.

  10. The tilt-dependent potential of mean force of a pair of DNA oligomers from all-atom molecular dynamics simulations

    International Nuclear Information System (INIS)

    Cortini, Ruggero; Cheng, Xiaolin

    2017-01-01

    Electrostatic interactions between DNA molecules have been extensively studied experimentally and theoretically, but several aspects (e.g. its role in determining the pitch of the cholesteric DNA phase) still remain unclear. Here, we performed large-scale all-atom molecular dynamics simulations in explicit water and 150 mM sodium chloride, to reconstruct the potential of mean force (PMF) of two DNA oligomers 24 base pairs long as a function of their interaxial angle and intermolecular distance. We find that the potential of mean force is dominated by total DNA charge, and not by the helical geometry of its charged groups. The theory of homogeneously charged cylinders fits well all our simulation data, and the fit yields the optimal value of the total compensated charge on DNA to ≈65% of its total fixed charge (arising from the phosphorous atoms), close to the value expected from Manning's theory of ion condensation. The PMF calculated from our simulations does not show a significant dependence on the handedness of the angle between the two DNA molecules, or its size is on the order of 1k B T. Thermal noise for molecules of the studied length seems to mask the effect of detailed helical charge patterns of DNA. The fact that in monovalent salt the effective interaction between two DNA molecules is independent on the handedness of the tilt may suggest that alternative mechanisms are required to understand the cholesteric phase of DNA.

  11. Few-particle quantum magnetism with ultracold atoms

    Energy Technology Data Exchange (ETDEWEB)

    Murmann, Simon

    2015-11-25

    This thesis reports on the deterministic preparation of magnetically ordered states in systems of few fermionic atoms. We follow the concept of quantum simulation and use {sup 6}Li atoms in two different hyperfine states to mimic the behavior of electrons in a solidstate system. In a first experiment, we simulate the two-site Hubbard model by using two atoms in an isolated double-well potential. We prepare the two-particle ground state of this model with a fidelity exceeding 90%. By introducing strong repulsive interactions, we are able to realize a pure spin model and describe the energy spectrum with a two-site Heisenberg Hamiltonian. In a second experiment, we realize Heisenberg spin chains of up to four atoms in a single strongly-elongated trapping potential. Here, the atoms self-align along the potential axis due to strong repulsive interactions. We introduce two novel measurement techniques to identify the state of the spin chains and thereby confirm that we can deterministically prepare antiferromagnetic ground-state systems. This constitutes the first observation of quantum magnetism with fermionic atoms that exceeds nearest-neighbor correlations. Both the double-well system and the spin chains can be seen as building blocks of larger ground-state spin systems. Their deterministic preparation therefore opens up a new bottom-up approach to the experimental realization of quantum many-body systems with ultracold atoms.

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

    International Nuclear Information System (INIS)

    Marschner, Karel; Musil, Stanislav; Dědina, Jiří

    2015-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-07-01

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

  14. Tentative estimations of genetic hazards for the atomic bomb radiations, Hiroshima and Nagasaki

    International Nuclear Information System (INIS)

    Yoshikawa, Isao; Ayaki, Toshikazu

    1978-01-01

    The degree of genetic hazards which could appear in the offspring of A-bomb survivors (after F1) was estimated on the basis of a report by the United Nations Scientific Committee on the Effects of Atomic Radiation in 1977. The genetic effects of atomic bomb radiation on humans (insufficient data) were investigated on the basis of data obtained from animal experiments (especially mice). The incidence of chromosome aberration and gene mutation induced by radiation was estimated based on data obtained from experiments with marmosets and mice, respectively. The appearance time and frequency of chromosome aberration and dominant mutation were estimated based on the incidence of mutation induced by radiation. The effects of recessive mutation were determined by estimating the probability of such mutation in a presumed human group by means of a simulation method in which a computer was used. (Tsunoda, M.)

  15. Current ideas on ion-atom collisions

    International Nuclear Information System (INIS)

    Hansteen, J.M.

    1975-09-01

    A survey is given of recent developments in the understanding of ion-atom collisions, with particular emphasis on processes leading to ion-induced X-rays. The inner-shell Coulomb ionization phenomena are discussed at some length, with stress on the near-quantitative picture that appears to emerge from simple-minded models. The phenomenon of Pauli excitations and the formation of quasi-molecules leading to united atom phenomena are qualitatively reviewed together with a brief mention of target recoil effects and electron capture processes. Selected background phenomena of importance in interpreting experiments are touched upon, such as various types of bremsstrahlung production. Implications of the recently-discovered interplay between Coulomb-induced processes and united atom phenomena are especially mentioned. It is suggested that this branch of collision physics is now (1975) reaching a point where new notions and more advanced and unifying models are greatly needed. (auth)

  16. The Texts of the Agency's Agreements with the United Nations

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1959-10-30

    The texts of the following agreements and supplementary agreements between the Agency and the United Nations are reproduced in this document for the information of all Members of the Agency: I. A. Agreement Governing the Relationship Between the United Nations and the International Atomic Energy Agency; B. Protocol Concerning the Entry into Force of the Agreement between the United Nations and the International Atomic Energy Agency; II. Administrative Arrangement Concerning the Use of the United Nations Laissez-Passer by Officials of the International Atomic Energy Agency; and III. Agreement for the Admission of the International Atomic Energy Agency into the United Nations Joint Staff Pension Fund.

  17. The Texts of the Agency's Agreements with the United Nations

    International Nuclear Information System (INIS)

    1959-01-01

    The texts of the following agreements and supplementary agreements between the Agency and the United Nations are reproduced in this document for the information of all Members of the Agency: I. A. Agreement Governing the Relationship Between the United Nations and the International Atomic Energy Agency; B. Protocol Concerning the Entry into Force of the Agreement between the United Nations and the International Atomic Energy Agency; II. Administrative Arrangement Concerning the Use of the United Nations Laissez-Passer by Officials of the International Atomic Energy Agency; and III. Agreement for the Admission of the International Atomic Energy Agency into the United Nations Joint Staff Pension Fund

  18. The Texts of the Agency's Agreements with the United Nations

    International Nuclear Information System (INIS)

    1959-01-01

    The texts of the following agreements and supplementary agreements between the Agency and the United Nations are reproduced in this document for the information of all Members of the Agency: I. A. Agreement Governing the Relationship Between the United Nations and the International Atomic Energy Agency; B. Protocol Concerning the Entry into Force of the Agreement between the United Nations and the International Atomic Energy Agency; II. Administrative Arrangement Concerning the Use of the United Nations Laissez-Passer by Officials of the International Atomic Energy Agency; and III. Agreement for the Admission of the International Atomic Energy Agency into the United Nations Joint Staff Pension Fund [ru

  19. The Texts of the Agency's Agreements with the United Nations

    International Nuclear Information System (INIS)

    1959-01-01

    The texts of the following agreements and supplementary agreements between the Agency and the United Nations are reproduced in this document for the information of all Members of the Agency: I. A. Agreement Governing the Relationship Between the United Nations and the International Atomic Energy Agency; B. Protocol Concerning the Entry into Force of the Agreement between the United Nations and the International Atomic Energy Agency; II. Administrative Arrangement Concerning the Use of the United Nations Laissez-Passer by Officials of the International Atomic Energy Agency; and III. Agreement for the Admission of the International Atomic Energy Agency into the United Nations Joint Staff Pension Fund [es

  20. Gaining insight into the physics of dynamic atomic force microscopy in complex environments using the VEDA simulator

    Science.gov (United States)

    Kiracofe, Daniel; Melcher, John; Raman, Arvind

    2012-01-01

    Dynamic atomic force microscopy (dAFM) continues to grow in popularity among scientists in many different fields, and research on new methods and operating modes continues to expand the resolution, capabilities, and types of samples that can be studied. But many promising increases in capability are accompanied by increases in complexity. Indeed, interpreting modern dAFM data can be challenging, especially on complicated material systems, or in liquid environments where the behavior is often contrary to what is known in air or vacuum environments. Mathematical simulations have proven to be an effective tool in providing physical insight into these non-intuitive systems. In this article we describe recent developments in the VEDA (virtual environment for dynamic AFM) simulator, which is a suite of freely available, open-source simulation tools that are delivered through the cloud computing cyber-infrastructure of nanoHUB (www.nanohub.org). Here we describe three major developments. First, simulations in liquid environments are improved by enhancements in the modeling of cantilever dynamics, excitation methods, and solvation shell forces. Second, VEDA is now able to simulate many new advanced modes of operation (bimodal, phase-modulation, frequency-modulation, etc.). Finally, nineteen different tip-sample models are available to simulate the surface physics of a wide variety different material systems including capillary, specific adhesion, van der Waals, electrostatic, viscoelasticity, and hydration forces. These features are demonstrated through example simulations and validated against experimental data, in order to provide insight into practical problems in dynamic AFM.

  1. Many-body physics using cold atoms

    Science.gov (United States)

    Sundar, Bhuvanesh

    Advances in experiments on dilute ultracold atomic gases have given us access to highly tunable quantum systems. In particular, there have been substantial improvements in achieving different kinds of interaction between atoms. As a result, utracold atomic gases oer an ideal platform to simulate many-body phenomena in condensed matter physics, and engineer other novel phenomena that are a result of the exotic interactions produced between atoms. In this dissertation, I present a series of studies that explore the physics of dilute ultracold atomic gases in different settings. In each setting, I explore a different form of the inter-particle interaction. Motivated by experiments which induce artificial spin-orbit coupling for cold fermions, I explore this system in my first project. In this project, I propose a method to perform universal quantum computation using the excitations of interacting spin-orbit coupled fermions, in which effective p-wave interactions lead to the formation of a topological superfluid. Motivated by experiments which explore the physics of exotic interactions between atoms trapped inside optical cavities, I explore this system in a second project. I calculate the phase diagram of lattice bosons trapped in an optical cavity, where the cavity modes mediates effective global range checkerboard interactions between the atoms. I compare this phase diagram with one that was recently measured experimentally. In two other projects, I explore quantum simulation of condensed matter phenomena due to spin-dependent interactions between particles. I propose a method to produce tunable spin-dependent interactions between atoms, using an optical Feshbach resonance. In one project, I use these spin-dependent interactions in an ultracold Bose-Fermi system, and propose a method to produce the Kondo model. I propose an experiment to directly observe the Kondo effect in this system. In another project, I propose using lattice bosons with a large hyperfine spin

  2. Safety Evaluation Report related to the operation of Enrico Fermi Atomic Power Plant, Unit No. 2 (Docket No. 50-341). Supplement No. 4

    International Nuclear Information System (INIS)

    1984-09-01

    Supplement No. 4 to the Safety Evaluation Report related to the operation of the Enrico Fermi Atomic Power Plant, Unit 2, provides the staff's evaluation of additional information submitted by the applicant regarding outstanding review issues identified in Supplement No. 3 to the Safety Evaluation Report, dated January 1983

  3. Section of Atomic Collisions

    International Nuclear Information System (INIS)

    Berenyi, D.; Biri, S.; Gulyas, L.; Juhasz, Z.; Kover, A.; Orban, A.; Palinkas, J.; Papp, T.; Racz, R.; Ricz, S.

    2009-01-01

    The Section of Atomic Collisions is a research unit with extended activity in the field of atomic and molecular physics. Starting from the study of atomic processes at the beamlines of nuclear physics accelerators in the seventies, our research community became one of the centers of fundamental research in Atomki. We also have a strong connection to materials sciences especially along the line of electron and ion spectroscopy methods. Our present activity covers a wide range of topics from atomic collision mechanisms of fundamental interest, to the complex interactions of electrons, ions, photons and antiparticles with atoms, molecules, surfaces, and specific nanostructures. In the last few years, an increasing fraction of our present topics has become relevant for applications, e.g., molecular collision studies for the radiation therapy methods of tumors, or ion-nanostructure interactions for the future construction of small ion-focusing elements. Our section belongs to the Division of Atomic Physics. The other unit of the Division is the Section of Electron Spectroscopy and Materials Sciences. There are traditionally good connections and a strong collaboration between the groups of the two sections in many fields. From the very beginning of our research work in atomic collisions, external collaborations were of vital importance for us. We regularly organize international workshops in the field of fast ion-atom collisions and related small conferences in Debrecen from 1981. Recently, we organized the Conference on Radiation Damage in Biomolecular Systems (RADAM 2008, Debrecen), and coorganized the Conference on Elementary Processes in Atomic Systems (CEPAS 2008, Cluj). We have access to several large scale facilities in Europe within the framework of formal and informal collaborations. The next themes are in this article: Forward electron emission from energetic atomic collisions; Positron-atom collisions; Photon-atom interactions; Interference effects in electron

  4. Atomic and plasma-material interaction data for fusion. V.4

    International Nuclear Information System (INIS)

    1993-01-01

    The International Atomic Energy Agency, through its Atomic and Molecular Data Unit, coordinates a wide spectrum of programmes for the compilation, evaluation, and generation of atomic, molecular, and plasma-wall interaction data for fusion research. The present volume is exclusively devoted to cross sections for collisions of hydrogen atoms with electron, protons and multiply charged ions

  5. A miniature magnetic waveguide for cold atoms

    International Nuclear Information System (INIS)

    Key, M.G.

    2000-09-01

    This thesis presents the first demonstration of a guide for cold atoms based on a miniature structure of four current-carrying wires. The four wires are embedded within a hollow silica fibre. Atoms are guided along the centre of a fifth hole on the axis of the fibre by the Stern-Gerlach force. A vapour cell Magneto Optical Trap (MOT), formed 1 cm above the mouth of the waveguide is the source of cold 85 Rb atoms. After cooling the atoms to 25 μK in optical molasses they fall under the influence of gravity through a magnetic funnel into the waveguide. After propagating for 2 cm, the atoms are reflected by the field of a small pinch coil wound around the base of the guide. The atoms then travel back up the fibre and out into the funnel, where they can be imaged either in fluorescence or by recapturing in the MOT. A video sequence of atoms falling into the guide and re-emerging after reflection from the pinch coil graphically illustrates the operation of the guide. The coupling efficiency and transverse temperature of the atoms is measured experimentally and in a Monte-Carlo simulation. We find an optimum coupling efficiency of 12% and we measure the spatial extent of the cloud within the fibre to be of order 100 μm. We find good agreement between experimental data and results from the numerical simulation. We have also been able to observe different thresholds for the reflection of different positive m F levels. In another experiment we are able to trap the atoms in an elongated Ioffe trap for up to two seconds, increasing the distance over which the atoms are guided. We are able to guide the atoms over distances of 40 cm with a loss rate indistinguishable from the free space loss rate. (author)

  6. Development of the NSSS thermal-hydraulic program for YGN unit 1 simulator

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Kyung Doo; Jeong, Jae Jun; Lee, Won Jae; Chung, Bub Dong; Ha, Kwi Seok; Kang, Kyung Ho

    2000-09-01

    The NSSS thermal-hydraulic programs installed in the domestic full-scope power plant simulators were provided in early 1980s by foreign vendors. Because of limited computational capability at that time, they usually adopt very simplified physical models for a real-time simulation of NSSS thermal-hydraulic phenomena, which entails inaccurate results and the possibility of so-called 'negative training', especially for complicated two-phase flows in the reactor coolant system. To resolve the problem, we developed a realistic NSSS T/H program (named 'ARTS' code) for use in YongGwang Nuclear Unit 1 full-scope simulator. The best-estimate code RETRAN03, developed by EPRI and approved by USNRC, was selected as a reference code of ARTS. For the development of ARTS, the followings have been performed: -Improvement of the robustness of RETRAN - Improvement of the real-time simulation capability of RETRAN - Optimum input data generation for the NSSS simulation - New model development that cannot be efficiently modeled by RETRAN - Assessment of the ARTS code. The systematic assessment of ARTS has been conducted in both personal computers (Windows 98, Visual fortran) and the simulator development environment (Windows NT, GSE simulator development tool). The results were resonable in terms of accuracy, real-time simulation and robustness.

  7. Development of the NSSS thermal-hydraulic program for YGN unit 1 simulator

    International Nuclear Information System (INIS)

    Kim, Kyung Doo; Jeong, Jae Jun; Lee, Won Jae; Chung, Bub Dong; Ha, Kwi Seok; Kang, Kyung Ho

    2000-09-01

    The NSSS thermal-hydraulic programs installed in the domestic full-scope power plant simulators were provided in early 1980s by foreign vendors. Because of limited computational capability at that time, they usually adopt very simplified physical models for a real-time simulation of NSSS thermal-hydraulic phenomena, which entails inaccurate results and the possibility of so-called 'negative training', especially for complicated two-phase flows in the reactor coolant system. To resolve the problem, we developed a realistic NSSS T/H program (named 'ARTS' code) for use in YongGwang Nuclear Unit 1 full-scope simulator. The best-estimate code RETRAN03, developed by EPRI and approved by USNRC, was selected as a reference code of ARTS. For the development of ARTS, the followings have been performed: -Improvement of the robustness of RETRAN - Improvement of the real-time simulation capability of RETRAN - Optimum input data generation for the NSSS simulation - New model development that cannot be efficiently modeled by RETRAN - Assessment of the ARTS code. The systematic assessment of ARTS has been conducted in both personal computers (Windows 98, Visual fortran) and the simulator development environment (Windows NT, GSE simulator development tool). The results were resonable in terms of accuracy, real-time simulation and robustness

  8. Simulation of atomic layer deposition on nanoparticle agglomerates

    NARCIS (Netherlands)

    Jin, W.; van Ommen, J.R.; Kleijn, C.R.

    2016-01-01

    Coated nanoparticles have many potential applications; production of large quantities is feasible by atomic layer deposition (ALD) on nanoparticles in a fluidized bed reactor. However, due to the cohesive interparticle forces, nanoparticles form large agglomerates, which influences the coating

  9. Atomic transport properties

    International Nuclear Information System (INIS)

    Freyss, M.

    2015-01-01

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

  10. Subwavelength atom localization via quantum coherence in a three-level atomic system

    Energy Technology Data Exchange (ETDEWEB)

    Ghafoor, Fazal [Centre for Quantum Physics, COMSATS Institute of Information Technology, Islamabad (Pakistan)

    2011-12-15

    We propose a three-level atomic system where quantum coherence is generated by a classical standing-wave field coupled to the two upper excited decaying levels. Quantum coherence results in cancellation of the spontaneously emitted spectral lines depending on the choice of the phase of the standing wave. We exploit this phenomenon for precision measurement of the atomic position in the standing wave. Measurement of the conditional position probability distribution shows one to eight peaks per unit wavelength of the standing wave. Only one controllable parameter, that is, the phase of the driving standing wave, is enough to control these atomic positions. Along with the other results, the result of obtaining a single peak is remarkable as it enhances the efficiency of our system by a factor of 8.

  11. Subwavelength atom localization via quantum coherence in a three-level atomic system

    International Nuclear Information System (INIS)

    Ghafoor, Fazal

    2011-01-01

    We propose a three-level atomic system where quantum coherence is generated by a classical standing-wave field coupled to the two upper excited decaying levels. Quantum coherence results in cancellation of the spontaneously emitted spectral lines depending on the choice of the phase of the standing wave. We exploit this phenomenon for precision measurement of the atomic position in the standing wave. Measurement of the conditional position probability distribution shows one to eight peaks per unit wavelength of the standing wave. Only one controllable parameter, that is, the phase of the driving standing wave, is enough to control these atomic positions. Along with the other results, the result of obtaining a single peak is remarkable as it enhances the efficiency of our system by a factor of 8.

  12. Prospects of linear reconstruction in atomic resolution electron holographic tomography

    International Nuclear Information System (INIS)

    Krehl, Jonas; Lubk, Axel

    2015-01-01

    Tomography commonly requires a linear relation between the measured signal and the underlying specimen property; for Electron Holographic Tomography this is given by the Phase Grating Approximation (PGA). While largely valid at medium resolution, discrepancies arise at high resolution imaging conditions. We set out to investigate the artefacts that are produced if the reconstruction still assumes the PGA even with an atomic resolution tilt series. To forego experimental difficulties the holographic tilt series was simulated. The reconstructed electric potential clearly shows peaks at the positions of the atoms. These peaks have characterisitic deformations, which can be traced back to the defocus a particular atom has in the holograms of the tilt series. Exchanging an atom for one of a different atomic number results in a significant change in the reconstructed potential that is well contained within the atom's peak. - Highlights: • We simulate a holographic tilt series of a nanocrystal with atomic resolution. • Using PGA-based Holographic Tomography we reconstruct the atomic structure. • The reconstruction shows characteristic artefacts, chiefly caused by defocus. • Changing one atom's Z produces a well localised in the reconstruction

  13. Prospects of linear reconstruction in atomic resolution electron holographic tomography

    Energy Technology Data Exchange (ETDEWEB)

    Krehl, Jonas, E-mail: Jonas.Krehl@triebenberg.de; Lubk, Axel

    2015-03-15

    Tomography commonly requires a linear relation between the measured signal and the underlying specimen property; for Electron Holographic Tomography this is given by the Phase Grating Approximation (PGA). While largely valid at medium resolution, discrepancies arise at high resolution imaging conditions. We set out to investigate the artefacts that are produced if the reconstruction still assumes the PGA even with an atomic resolution tilt series. To forego experimental difficulties the holographic tilt series was simulated. The reconstructed electric potential clearly shows peaks at the positions of the atoms. These peaks have characterisitic deformations, which can be traced back to the defocus a particular atom has in the holograms of the tilt series. Exchanging an atom for one of a different atomic number results in a significant change in the reconstructed potential that is well contained within the atom's peak. - Highlights: • We simulate a holographic tilt series of a nanocrystal with atomic resolution. • Using PGA-based Holographic Tomography we reconstruct the atomic structure. • The reconstruction shows characteristic artefacts, chiefly caused by defocus. • Changing one atom's Z produces a well localised in the reconstruction.

  14. Simulation and design of distillation units for treatment of sulfite pulping condensates to recover methanol and furfural. Part I. Incorporation with an evaporation unit and use of secondary steam

    Energy Technology Data Exchange (ETDEWEB)

    Zacchi, G.; Aly, G.

    1979-06-01

    A distillation unit was simulated using DESTLA, a computer program for steady-state calculations of general multicomponent distillation units. Vapor-liquid and liquid-liquid equilibria were both computed by EQUIL, a computer program for computation and plotting of such equilibria. The simulations resulted in a distillation unit consisting of three columns. Energy consumed in the first column dominates the operating costs of the unit. The first of the three different alternatives studied for satisfying the energy requirements of the first column is presented. Incorporating the first column into an evaporation unit yields low steam consumption. However, a decrease in evaporation capacity due to the temperature drop in the first column and complex control design are the disadvantages associated with this alternative.

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

    Science.gov (United States)

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

    1996-12-01

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

  16. Encapsulation method for atom probe tomography analysis of nanoparticles

    International Nuclear Information System (INIS)

    Larson, D.J.; Giddings, A.D.; Wu, Y.; Verheijen, M.A.; Prosa, T.J.; Roozeboom, F.; Rice, K.P.; Kessels, W.M.M.; Geiser, B.P.; Kelly, T.F.

    2015-01-01

    Open-space nanomaterials are a widespread class of technologically important materials that are generally incompatible with analysis by atom probe tomography (APT) due to issues with specimen preparation, field evaporation and data reconstruction. The feasibility of encapsulating such non-compact matter in a matrix to enable APT measurements is investigated using nanoparticles as an example. Simulations of field evaporation of a void, and the resulting artifacts in ion trajectory, underpin the requirement that no voids remain after encapsulation. The approach is demonstrated by encapsulating Pt nanoparticles in an ZnO:Al matrix created by atomic layer deposition, a growth technique which offers very high surface coverage and conformality. APT measurements of the Pt nanoparticles are correlated with transmission electron microscopy images and numerical simulations in order to evaluate the accuracy of the APT reconstruction. - Highlights: • Pt nanoparticles were analyzed using atom probe tomography and TEM. • The particles were prepared by encapsulation using atomic layer deposition. • Simulation of field evaporation near a void results in aberrations in ion trajectories. • Apparent differences between TEM and APT analyses are reconciled through simulation of field evaporation from a low-field matrix containing high-field NPs; ion trajectory aberrations are shown to lead to an apparent mixing of the matrix into the NPs.

  17. The atomic-scale nucleation mechanism of NiTi metallic glasses upon isothermal annealing studied via molecular dynamics simulations.

    Science.gov (United States)

    Li, Yang; Li, JiaHao; Liu, BaiXin

    2015-10-28

    Nucleation is one of the most essential transformation paths in phase transition and exerts a significant influence on the crystallization process. Molecular dynamics simulations were performed to investigate the atomic-scale nucleation mechanisms of NiTi metallic glasses upon devitrification at various temperatures (700 K, 750 K, 800 K, and 850 K). Our simulations reveal that at 700 K and 750 K, nucleation is polynuclear with high nucleation density, while at 800 K it is mononuclear. The underlying nucleation mechanisms have been clarified, manifesting that nucleation can be induced either by the initial ordered clusters (IOCs) or by the other precursors of nuclei evolved directly from the supercooled liquid. IOCs and other precursors stem from the thermal fluctuations of bond orientational order in supercooled liquids during the quenching process and during the annealing process, respectively. The simulation results not only elucidate the underlying nucleation mechanisms varied with temperature, but also unveil the origin of nucleation. These discoveries offer new insights into the devitrification mechanism of metallic glasses.

  18. 3D modeling of stratigraphic units and simulation of seismic facies in the Lion gulf margin; Modelisation 3D des unites stratigraphiques et simulation des facies sismiques dans la marge du golfe du Lion

    Energy Technology Data Exchange (ETDEWEB)

    Chihi, H.

    1997-05-12

    This work aims at providing a contribution to the studies carried out on reservoir characterization by use of seismic data. The study mainly consisted in the use of geostatistical methods in order to model the geometry of stratigraphic units of the Golfe du Lion margin and to simulate the seismic facies from high resolution seismic data. We propose, for the geometric modelling, a methodology based on the estimation of the surfaces and calculation afterwards of the thicknesses, if the modelling of the depth is possible. On the other hand the method consists in estimating the thickness variable directly and in deducing the boundary surfaces afterwards. In order to simulate the distribution of seismic facies within the units of the western domain, we used the truncated Gaussian method. The used approach gave a satisfactory results, when the seismic facies present slightly dipping reflectors with respect to the reference level. Otherwise the method reaches its limits because of the problems of definition of a reference level which allows to follow the clino-forms. In spite of these difficulties, this simulation allows us to estimate the distribution of seismic facies within the units and then to deduce their probable extension. (author) 150 refs.

  19. Pseudogap phenomena in ultracold atomic Fermi gases

    OpenAIRE

    Chen, Qijin; Wang, Jibiao

    2014-01-01

    The pairing and superfluid phenomena in a two-component ultracold atomic Fermi gas is an analogue of Cooper pairing and superconductivity in an electron system, in particular, the high $T_c$ superconductors. Owing to the various tunable parameters that have been made accessible experimentally in recent years, atomic Fermi gases can be explored as a prototype or quantum simulator of superconductors. It is hoped that, utilizing such an analogy, the study of atomic Fermi gases may shed light to ...

  20. Atomic size effect on the formation of ionized cluster beam epitaxy in Lennard-Jones systems

    International Nuclear Information System (INIS)

    Hsieh Horngming; Averback, R.S.

    1991-01-01

    Ionized cluster beam deposition is studied by molecular dynamics simulations in which the atomic size of incident cluster atoms is different from the size of substrate atoms. Lennard-Jones interatomic potentials are used for the two-component system. The results provide the morphologies of the overlayers for various atomic sizes and are compared to simulation results of molecular beam epitaxy. (orig.)

  1. Topological Fractional Pumping with Alkaline-Earth-Like Atoms in Synthetic Lattices

    Science.gov (United States)

    Taddia, Luca; Cornfeld, Eyal; Rossini, Davide; Mazza, Leonardo; Sela, Eran; Fazio, Rosario

    2017-06-01

    Alkaline-earth(-like) atoms, trapped in optical lattices and in the presence of an external gauge field, can form insulating states at given fractional fillings. We will show that, by exploiting these properties, it is possible to realize a topological fractional pump. Our analysis is based on a many-body adiabatic expansion, on simulations with time-dependent matrix product states, and, for a specific form of atom-atom interaction, on an exactly solvable model of fractional pump. The numerical simulations allow us to consider a realistic setup amenable of an experimental realization. As a further consequence, the measure of the center-of-mass shift of the atomic cloud would constitute the first measurement of a many-body Chern number in a cold-atom experiment.

  2. Test Results from a Direct Drive Gas Reactor Simulator Coupled to a Brayton Power Conversion Unit

    Science.gov (United States)

    Hervol, David S.; Briggs, Maxwell H.; Owen, Albert K.; Bragg-Sitton, Shannon M.; Godfroy, Thomas J.

    2010-01-01

    Component level testing of power conversion units proposed for use in fission surface power systems has typically been done using relatively simple electric heaters for thermal input. These heaters do not adequately represent the geometry or response of proposed reactors. As testing of fission surface power systems transitions from the component level to the system level it becomes necessary to more accurately replicate these reactors using reactor simulators. The Direct Drive Gas-Brayton Power Conversion Unit test activity at the NASA Glenn Research Center integrates a reactor simulator with an existing Brayton test rig. The response of the reactor simulator to a change in Brayton shaft speed is shown as well as the response of the Brayton to an insertion of reactivity, corresponding to a drum reconfiguration. The lessons learned from these tests can be used to improve the design of future reactor simulators which can be used in system level fission surface power tests.

  3. Theoretical study of electromagnetically induced transparency in a five-level atom and application to Doppler-broadened and Doppler-free Rb atoms

    International Nuclear Information System (INIS)

    Bhattacharyya, Dipankar; Ray, Biswajit; Ghosh, Pradip N

    2007-01-01

    We report theoretical studies of a Λ-type five-level atomic system. The density matrix equations are set up and solved numerically to obtain the probe absorption line shape of Rb D 2 transitions for cold (Doppler-free) and room temperature (Doppler-broadened) atoms. Simulated spectra for Doppler-broadened systems lead to four velocity-selective dips along with an electromagnetic induced transparency (EIT) peak as observed earlier from the co-propagating pump-probe spectroscopy of Rb D 2 transitions. Effects of pump power and spontaneous decay rate from the upper levels on the simulated spectra are also studied. For cold atoms a very pronounced EIT peak is observed when the pump frequency is on resonance with one allowed transition. We find that lower pump power leads to a much sharper EIT signal in this case. A simulated dispersion curve shows a rapid variation of the refractive index that may lead to a sharp reduction of the group velocity of photons

  4. Optimization of a Nucleic Acids united-RESidue 2-Point model (NARES-2P) with a maximum-likelihood approach

    International Nuclear Information System (INIS)

    He, Yi; Scheraga, Harold A.; Liwo, Adam

    2015-01-01

    Coarse-grained models are useful tools to investigate the structural and thermodynamic properties of biomolecules. They are obtained by merging several atoms into one interaction site. Such simplified models try to capture as much as possible information of the original biomolecular system in all-atom representation but the resulting parameters of these coarse-grained force fields still need further optimization. In this paper, a force field optimization method, which is based on maximum-likelihood fitting of the simulated to the experimental conformational ensembles and least-squares fitting of the simulated to the experimental heat-capacity curves, is applied to optimize the Nucleic Acid united-RESidue 2-point (NARES-2P) model for coarse-grained simulations of nucleic acids recently developed in our laboratory. The optimized NARES-2P force field reproduces the structural and thermodynamic data of small DNA molecules much better than the original force field

  5. Research on the Method of Noise Error Estimation of Atomic Clocks

    Science.gov (United States)

    Song, H. J.; Dong, S. W.; Li, W.; Zhang, J. H.; Jing, Y. J.

    2017-05-01

    The simulation methods of different noises of atomic clocks are given. The frequency flicker noise of atomic clock is studied by using the Markov process theory. The method for estimating the maximum interval error of the frequency white noise is studied by using the Wiener process theory. Based on the operation of 9 cesium atomic clocks in the time frequency reference laboratory of NTSC (National Time Service Center), the noise coefficients of the power-law spectrum model are estimated, and the simulations are carried out according to the noise models. Finally, the maximum interval error estimates of the frequency white noises generated by the 9 cesium atomic clocks have been acquired.

  6. Natural and artificial atoms for quantum computation

    Energy Technology Data Exchange (ETDEWEB)

    Buluta, Iulia; Ashhab, Sahel; Nori, Franco, E-mail: fnori@riken.jp [Advanced Science Institute, RIKEN, Wako-shi, Saitama, 351-0198 (Japan)

    2011-10-15

    Remarkable progress towards realizing quantum computation has been achieved using natural and artificial atoms as qubits. This paper presents a brief overview of the current status of different types of qubits. On the one hand, natural atoms (such as neutral atoms and ions) have long coherence times, and could be stored in large arrays, providing ideal 'quantum memories'. On the other hand, artificial atoms (such as superconducting circuits or semiconductor quantum dots) have the advantage of custom-designed features and could be used as 'quantum processing units'. Natural and artificial atoms can be coupled with each other and can also be interfaced with photons for long-distance communications. Hybrid devices made of natural/artificial atoms and photons may provide the next-generation design for quantum computers.

  7. Quantum Computation and Simulation Using Neutral Fermionic Atoms

    Science.gov (United States)

    2014-06-06

    Atomic and Solid State Physics Seminar on August 30, 2011.? Measuring the Collisional Frequency Shift in a Fermi Gas; XIII Cross? Border Laser...provide a mechanism to eliminate colli - sional interaction shifts in a Fermi gas. This has important ramifica- tions for optical lattice clocks which

  8. Cadmium, copper, lead, and zinc determination in precipitation: A comparison of inductively coupled plasma atomic emission spectrometry and graphite furnace atomization atomic absorption spectrometry

    Science.gov (United States)

    Reddy, M.M.; Benefiel, M.A.; Claassen, H.C.

    1987-01-01

    Selected trace element analysis for cadmium, copper, lead, and zinc in precipitation samples by inductively coupled plasma atomic emission Spectrometry (ICP) and by atomic absorption spectrometry with graphite furnace atomization (AAGF) have been evaluated. This task was conducted in conjunction with a longterm study of precipitation chemistry at high altitude sites located in remote areas of the southwestern United States. Coefficients of variation and recovery values were determined for a standard reference water sample for all metals examined for both techniques. At concentration levels less than 10 micrograms per liter AAGF analyses exhibited better precision and accuracy than ICP. Both methods appear to offer the potential for cost-effective analysis of trace metal ions in precipitation. ?? 1987 Springer-Verlag.

  9. The Atomic Simulation Environment - A Python library for working with atoms

    DEFF Research Database (Denmark)

    Larsen, Ask Hjorth; Mortensen, Jens Jørgen; Blomqvist, Jakob

    2017-01-01

    it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple "for-loop" construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force...... fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations....

  10. Simulating atomic-scale phenomena on surfaces of unconventional superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Kreisel, Andreas; Andersen, Brian [Niels Bohr Institute (Denmark); Choubey, Peayush; Hirschfeld, Peter [Univ. of Florida (United States); Berlijn, Tom [CNMS and CSMD, Oak Ridge National Laboratory (United States)

    2016-07-01

    Interest in atomic scale effects in superconductors has increased because of two general developments: First, the discovery of new materials as the cuprate superconductors, heavy fermion and Fe-based superconductors where the coherence length of the cooper pairs is as small to be comparable to the lattice constant, rendering small scale effects important. Second, the experimental ability to image sub-atomic features using scanning-tunneling microscopy which allows to unravel numerous physical properties of the homogeneous system such as the quasi particle excitation spectra or various types of competing order as well as properties of local disorder. On the theoretical side, the available methods are based on lattice models restricting the spatial resolution of such calculations. In the present project we combine lattice calculations using the Bogoliubov-de Gennes equations describing the superconductor with wave function information containing sub-atomic resolution obtained from ab initio approaches. This allows us to calculate phenomena on surfaces of superconductors as directly measured in scanning tunneling experiments and therefore opens the possibility to identify underlying properties of these materials and explain observed features of disorder. It will be shown how this method applies to the cuprate material Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8} and a Fe based superconductor.

  11. Enhanced teaching and student learning through a simulator-based course in chemical unit operations design

    Science.gov (United States)

    Ghasem, Nayef

    2016-07-01

    This paper illustrates a teaching technique used in computer applications in chemical engineering employed for designing various unit operation processes, where the students learn about unit operations by designing them. The aim of the course is not to teach design, but rather to teach the fundamentals and the function of unit operation processes through simulators. A case study presenting the teaching method was evaluated using student surveys and faculty assessments, which were designed to measure the quality and effectiveness of the teaching method. The results of the questionnaire conclusively demonstrate that this method is an extremely efficient way of teaching a simulator-based course. In addition to that, this teaching method can easily be generalised and used in other courses. A student's final mark is determined by a combination of in-class assessments conducted based on cooperative and peer learning, progress tests and a final exam. Results revealed that peer learning can improve the overall quality of student learning and enhance student understanding.

  12. Motion of Rydberg atoms with strong permanent-electric-dipole interactions

    International Nuclear Information System (INIS)

    Gonçalves, Luís Felipe; Thaicharoen, Nithiwadee; Raithel, Georg

    2016-01-01

    Using classical trajectories simulations, we investigate the dynamics of a cold sample of Rydberg atoms with high permanent electric dipole moments. The dipolar state can be created using an adiabatic passage through an avoided crossing between an S-like state and a linear Stark state. The simulations yield the pair-correlation functions (PCF) of the atom samples, which allow us to extract the motion of Rydberg-atom pairs in the many-body system. The results reveal the strength and the anisotropic character of the underlying interaction. The simulation is employed to test the suitability of experimental methods designed to derive interaction parameters from PCF. Insight is obtained about the stability of the method against variation of experimentally relevant parameters. Transient correlations due to interaction-induced heating are observed. (paper)

  13. Analysis of Fuel Injection and Atomization of a Hybrid Air-Blast Atomizer.

    Science.gov (United States)

    Ma, Peter; Esclape, Lucas; Buschhagen, Timo; Naik, Sameer; Gore, Jay; Lucht, Robert; Ihme, Matthias

    2015-11-01

    Fuel injection and atomization are of direct importance to the design of injector systems in aviation gas turbine engines. Primary and secondary breakup processes have significant influence on the drop-size distribution, fuel deposition, and flame stabilization, thereby directly affecting fuel conversion, combustion stability, and emission formation. The lack of predictive modeling capabilities for the reliable characterization of primary and secondary breakup mechanisms is still one of the main issues in improving injector systems. In this study, an unstructured Volume-of-Fluid method was used in conjunction with a Lagrangian-spray framework to conduct high-fidelity simulations of the breakup and atomization processes in a realistic gas turbine hybrid air blast atomizer. Results for injection with JP-8 aviation fuel are presented and compared to available experimental data. Financial support through the FAA National Jet Fuel Combustion Program is gratefully acknowledged.

  14. History of the Atomic Energy Commission

    International Nuclear Information System (INIS)

    Buck, A.L.

    1983-07-01

    This pamphlet traces the history of the US Atomic Energy Commission's twenty-eight year stewardship of the Nation's nuclear energy program, from the signing of the Atomic Energy Act on August 1, 1946 to the signing of the Energy Reorganization Act on October 11, 1974. The Commission's early concentration on the military atom produced sophisticated nuclear weapons for the Nation's defense and made possible the creation of a fleet of nuclear submarines and surface ships. Extensive research in the nuclear sciences resulted in the widespread application of nuclear technology for scientific, medical and industrial purposes, while the passage of the Atomic Energy Act of 1954 made possible the development of a nuclear industry, and enabled the United States to share the new technology with other nations

  15. History of the Atomic Energy Commission

    International Nuclear Information System (INIS)

    Buck, A.L.

    1982-08-01

    This pamphlet traces the history of the Atomic Energy Commission's twenty-eight year stewardship of the Nation's nuclear energy program, from the signing of the Atomic Energy Act on August 1, 1946, to the signing of the Energy Reorganization Act on October 11, 1974. The Commission's early concentration on the military atom produced sophisticated nuclear weapons for the Nation's defense and made possible the creation of a fleet of nuclear submarines and surface ships. Extensive research in the nuclear sciences resulted in the widespread application of nuclear technology for scientific, medical and industrial purposes, while the passage of the Atomic Energy Act of 1954 made possible the development of a nuclear industry, and enabled the United States to share the new technology with other nations

  16. Simulation and growing study of Cu–Al–S thin films deposited by atomic layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Duclaux, L., E-mail: loraine-externe.duclaux@edf.fr [Institute of Research and Development on Photovoltaic Energy (IRDEP), EDF R& D/CNRS/ChimieParistech, UMR 7174, 6 quai Watier, 78401 Chatou (France); Donsanti, F.; Vidal, J. [Institute of Research and Development on Photovoltaic Energy (IRDEP), EDF R& D/CNRS/ChimieParistech, UMR 7174, 6 quai Watier, 78401 Chatou (France); Bouttemy, M. [Lavoisier Institute of Versailles, UMR 8180, 45 avenue des Etats-Unis, 78035 Versailles cedex (France); Schneider, N.; Naghavi, N. [Institute of Research and Development on Photovoltaic Energy (IRDEP), EDF R& D/CNRS/ChimieParistech, UMR 7174, 6 quai Watier, 78401 Chatou (France)

    2015-11-02

    In this paper, we have explored the potential of Cu–Al–S compounds as p-type transparent conducting material by means of atomistic simulation using CuAlS{sub 2} as a reference ternary compound and atomic layer deposition (ALD) growth. We have identified key intrinsic point defects acting either as shallow acceptor or deep donor which define the conductivity of CuAlS{sub 2}. Higher p-type conductivity was found to be achievable under metal-poor and chalcogen-rich growth conditions. According to this precept, ALD growth of Cu{sub x}Al{sub y}S{sub z} was attempted using Cu(acac){sub 2} and Al(CH{sub 3}){sub 3} as precursors for Cu and Al respectively and under H{sub 2}S atmosphere. While as grown thin films present low content of Al, it influences the band gap values as well as the obtained structures. - Highlights: • Ab-initio investigation of CuAlS{sub 2} • Indentification of two opposite main-contributive intrinsic defects on the conductivity: V{sub Cu} and Al{sub Cu} • Synthesis of Cu-Al-S ternary compound using atomic layer deposition • Impact of aluminum insertion on the optical and structural properties of the films.

  17. Intergovernmental organisation activities: European Atomic Energy Community, International Atomic Energy Agency, OECD Nuclear Energy Agency

    International Nuclear Information System (INIS)

    Anon.

    2012-01-01

    European Atomic Energy Community: Proposed legislative instruments, Adopted legislative instruments, Non-legislative instruments, Other activities (meetings). International Atomic Energy Agency: IAEA Action Plan on Nuclear Safety. OECD Nuclear Energy Agency: The Russian Federation to join the OECD Nuclear Energy Agency; Participation by the regulatory authorities of India and the United Arab Emirates in the Multinational Design Evaluation Programme (MDEP); NEA International Workshop on Crisis Communication, 9-10 May 2012; International School of Nuclear Law: 2013; Next NEA International Nuclear Law Essentials Course

  18. Atomic bonding between metal and graphene

    KAUST Repository

    Wang, Hongtao

    2013-03-07

    To understand structural and chemical properties of metal-graphene composites, it is crucial to unveil the chemical bonding along the interface. We provide direct experimental evidence of atomic bonding between typical metal nano structures and graphene, agreeing well with density functional theory studies. Single Cr atoms are located in the valleys of a zigzag edge, and few-atom ensembles preferentially form atomic chains by self-assembly. Low migration barriers lead to rich dynamics of metal atoms and clusters under electron irradiation. We demonstrate no electron-instigated interaction between Cr clusters and pristine graphene, though Cr has been reported to be highly reactive to graphene. The metal-mediated etching is a dynamic effect between metal clusters and pre-existing defects. The resolved atomic configurations of typical nano metal structures on graphene offer insight into modeling and simulations on properties of metal-decorated graphene for both catalysis and future carbon-based electronics. © 2013 American Chemical Society.

  19. Magnetic-film atom chip with 10 μm period lattices of microtraps for quantum information science with Rydberg atoms.

    Science.gov (United States)

    Leung, V Y F; Pijn, D R M; Schlatter, H; Torralbo-Campo, L; La Rooij, A L; Mulder, G B; Naber, J; Soudijn, M L; Tauschinsky, A; Abarbanel, C; Hadad, B; Golan, E; Folman, R; Spreeuw, R J C

    2014-05-01

    We describe the fabrication and construction of a setup for creating lattices of magnetic microtraps for ultracold atoms on an atom chip. The lattice is defined by lithographic patterning of a permanent magnetic film. Patterned magnetic-film atom chips enable a large variety of trapping geometries over a wide range of length scales. We demonstrate an atom chip with a lattice constant of 10 μm, suitable for experiments in quantum information science employing the interaction between atoms in highly excited Rydberg energy levels. The active trapping region contains lattice regions with square and hexagonal symmetry, with the two regions joined at an interface. A structure of macroscopic wires, cutout of a silver foil, was mounted under the atom chip in order to load ultracold (87)Rb atoms into the microtraps. We demonstrate loading of atoms into the square and hexagonal lattice sections simultaneously and show resolved imaging of individual lattice sites. Magnetic-film lattices on atom chips provide a versatile platform for experiments with ultracold atoms, in particular for quantum information science and quantum simulation.

  20. Magnetic-film atom chip with 10 μm period lattices of microtraps for quantum information science with Rydberg atoms

    Energy Technology Data Exchange (ETDEWEB)

    Leung, V. Y. F. [Van der Waals-Zeeman Institute, University of Amsterdam, Science Park 904, PO Box 94485, 1090 GL Amsterdam (Netherlands); Complex Photonic Systems (COPS), MESA Institute for Nanotechnology, University of Twente, PO Box 217, 7500 AE Enschede (Netherlands); Pijn, D. R. M.; Schlatter, H.; Torralbo-Campo, L.; La Rooij, A. L.; Mulder, G. B.; Naber, J.; Soudijn, M. L.; Tauschinsky, A.; Spreeuw, R. J. C., E-mail: r.j.c.spreeuw@uva.nl [Van der Waals-Zeeman Institute, University of Amsterdam, Science Park 904, PO Box 94485, 1090 GL Amsterdam (Netherlands); Abarbanel, C.; Hadad, B.; Golan, E. [Ilse Katz Institute for Nanoscale Science and Technology, Ben-Gurion University of the Negev, Be' er Sheva 84105 (Israel); Folman, R. [Department of Physics and Ilse Katz Institute for Nanoscale Science and Technology, Ben-Gurion University of the Negev, Be' er Sheva 84105 (Israel)

    2014-05-15

    We describe the fabrication and construction of a setup for creating lattices of magnetic microtraps for ultracold atoms on an atom chip. The lattice is defined by lithographic patterning of a permanent magnetic film. Patterned magnetic-film atom chips enable a large variety of trapping geometries over a wide range of length scales. We demonstrate an atom chip with a lattice constant of 10 μm, suitable for experiments in quantum information science employing the interaction between atoms in highly excited Rydberg energy levels. The active trapping region contains lattice regions with square and hexagonal symmetry, with the two regions joined at an interface. A structure of macroscopic wires, cutout of a silver foil, was mounted under the atom chip in order to load ultracold {sup 87}Rb atoms into the microtraps. We demonstrate loading of atoms into the square and hexagonal lattice sections simultaneously and show resolved imaging of individual lattice sites. Magnetic-film lattices on atom chips provide a versatile platform for experiments with ultracold atoms, in particular for quantum information science and quantum simulation.

  1. HRTEM imaging of atoms at sub-Angstroem resolution

    International Nuclear Information System (INIS)

    O'Keefe, Michael A.; Allard, Lawrence F.; Blom, Douglas A.

    2005-01-01

    John Cowley and his group at Arizona State University pioneered the use of transmission electron microscopy for high-resolution imaging. Images were achieved three decades ago showing the crystal unit cell content at better than 4 A resolution. This achievement enabled researchers to pinpoint the positions of heavy atom columns within the unit cell. Lighter atoms appear as resolution is improved to sub-Angstroem levels. Currently, advanced microscopes can image the columns of the light atoms (carbon, oxygen, nitrogen) that are present in many complex structures, and even the lithium atoms present in some battery materials. Sub-Angstroem imaging, initially achieved by focal-series reconstruction of the specimen exit surface wave, will become commonplace for next-generation electron microscopes with C s -corrected lenses and monochromated electron beams. Resolution can be quantified in terms of peak separation and inter-peak minimum, but the limits imposed on the attainable resolution by the properties of the microscope specimen need to be considered. At extreme resolution the 'size' of atoms can mean that they will not be resolved even when spaced farther apart than the resolution of the microscope. (author)

  2. HRTEM Imaging of Atoms at Sub-Angstrom Resolution

    Energy Technology Data Exchange (ETDEWEB)

    O' Keefe, Michael A.; Allard, Lawrence F.; Blom, Douglas A.

    2005-04-06

    John Cowley and his group at Arizona State University pioneered the use of transmission electron microscopy (TEM) for high-resolution imaging. Images were achieved three decades ago showing the crystal unit cell content at better than 4 Angstrom resolution. This achievement enabled researchers to pinpoint the positions of heavy atom columns within the unit cell. Lighter atoms appear as resolution is improved to sub-Angstrom levels. Currently, advanced microscopes can image the columns of the light atoms (carbon, oxygen, nitrogen) that are present in many complex structures, and even the lithium atoms present in some battery materials. Sub-Angstrom imaging, initially achieved by focal-series reconstruction of the specimen exit surface wave, will become common place for next-generation electron microscopes with CS-corrected lenses and monochromated electron beams. Resolution can be quantified in terms of peak separation and inter-peak minimum, but the limits imposed on the attainable resolution by the properties of the micro-scope specimen need to be considered. At extreme resolution the ''size'' of atoms can mean that they will not be resolved even when spaced farther apart than the resolution of the microscope.

  3. Quantum chaos in atom optics

    International Nuclear Information System (INIS)

    D'Arcy, Michael Brendan

    2002-01-01

    This thesis presents an account of experimental and numerical investigations of two quantum systems whose respective classical analogues are chaotic. These are the δ-kicked rotor, a paradigm in classical chaos theory, and the novel δ-kicked accelerator, created by application of a constant external acceleration or torque to the rotor. The experimental realisation of these systems has been achieved by the exposure of laser-cooled caesium atoms to approximate δ-kicks from a pulsed, high-intensity, vertical standing wave of laser light. Gravity's effect on the atoms can be controlled by appropriate shifting of the profile of the standing wave. Numerical simulations of the systems are based on a diffractive model of the potential's effect. Each system's dynamics are characterised by the final form of the momentum distribution and the dependence of the atoms' mean kinetic energy on the number and time period of the δ-kicks. The phenomena of dynamical localisation and quantum resonances in the δ-kicked rotor, which have no counterparts in the system's classical analogue, are observed and investigated. Similar experiments on the δ-kicked accelerator reveal the striking phenomenon of the quantum accelerator mode, in which a large momentum is transferred to a substantial fraction of the atomic ensemble. This feature, absent in the system's classical analogue, is characterised and an analytic explanation is presented. The effect on each quantum system of decoherence, introduced through spontaneous emission in the atoms, is examined and comparison is made with the results of classical simulations. While having little effect on the classical systems, the level of decoherence used is found to degrade quantum signatures of behaviour. Classical-like behaviour is, to some extent, restored, although significant quantum features remain. Possible applications of the quantum accelerator mode are discussed. These include use as a tool in atom optics and interferometry, a

  4. Atomic probes of surface structure and dynamics

    International Nuclear Information System (INIS)

    Heller, E.J.; Jonsson, H.

    1992-01-01

    Progress for the period Sept. 15, 1992 to Sept. 14, 1993 is discussed. Semiclassical methods that will allow much faster and more accurate three-dimensional atom--surface scattering calculations, both elastic and inelastic, are being developed. The scattering of He atoms from buckyballs is being investigated as a test problem. Somewhat more detail is given on studies of He atom scattering from defective Pt surfaces. Molecular dynamics simulations of He + and Ar + ion sputtering of Pt surfaces are also being done. He atom scattering from Xe overlayers on metal surfaces and the thermalized dissociation of H 2 on Cu(110) are being studied. (R.W.R.) 64 refs

  5. Atomic level simulations of interaction between edge dislocations and irradiation induced ellipsoidal voids in alpha-iron

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Bida [Department of Mechanics, Huazhong University of Science and Technology, Wuhan 430074 (China); Huang, Minsheng, E-mail: mshuang@hust.edu.cn [Department of Mechanics, Huazhong University of Science and Technology, Wuhan 430074 (China); Hubei Key Laboratory of Engineering Structural Analysis and Safety Assessment, Luoyu Road 1037, Wuhan 430074 (China); Li, Zhenhuan [Department of Mechanics, Huazhong University of Science and Technology, Wuhan 430074 (China); Hubei Key Laboratory of Engineering Structural Analysis and Safety Assessment, Luoyu Road 1037, Wuhan 430074 (China)

    2017-04-15

    High concentrations of vacancies tend to be formed inside the metal materials under irradiation, and then accumulate and cluster together gradually to promote the formation of nanovoids. Generally, these voids act as obstacles for dislocation glide and thereby change/degrade the mechanical behavior of irradiated materials. In this work, the interaction between ellipsoidal nanovoids with edge dislocations in alpha-iron has been studied by atomic simulations. The results illuminate that the ellipsoidal void’s semi-major axis on the slip plane and parallel to the dislocation line is the dominant factor controlling the obstacle strength of ellipsoidal nanovoids. Two other semi-major axes, which are perpendicular to the glide plane and parallel to the Burgers vector, respectively, can also influence the critical resolved shear stress (CRSS) for dislocation shearing the ellipsoidal void. The intrinsic atomic mechanisms controlling above phenomena, such as nanovoid-geometry spatial constraint and nanovoid-surface curvature on dislocation evolution, have been discussed carefully. The classical continuum model has been amended to describe the dislocation-ellipsoidal nanovoid interaction base on current results. In addition, the influence of temperature on the CRSS of ellipsoidal nanovoids has also been investigated.

  6. Atom-to-continuum methods for gaining a fundamental understanding of fracture.

    Energy Technology Data Exchange (ETDEWEB)

    McDowell, David Lynn (Georgia Institute of Technology, Atlanta, GA); Reedy, Earl David, Jr.; Templeton, Jeremy Alan; Jones, Reese E.; Moody, Neville Reid; Zimmerman, Jonathan A.; Belytschko, Ted. (Northwestern University, Evanston, IL); Zhou, Xiao Wang; Lloyd, Jeffrey T. (Georgia Institute of Technology, Atlanta, GA); Oswald, Jay (Northwestern University, Evanston, IL); Delph, Terry J. (Lehigh University, Bethlehem, PA); Kimmer, Christopher J. (Indiana University Southeast, New Albany, IN)

    2011-08-01

    This report describes an Engineering Sciences Research Foundation (ESRF) project to characterize and understand fracture processes via molecular dynamics modeling and atom-to-continuum methods. Under this aegis we developed new theory and a number of novel techniques to describe the fracture process at the atomic scale. These developments ranged from a material-frame connection between molecular dynamics and continuum mechanics to an atomic level J integral. Each of the developments build upon each other and culminated in a cohesive zone model derived from atomic information and verified at the continuum scale. This report describes an Engineering Sciences Research Foundation (ESRF) project to characterize and understand fracture processes via molecular dynamics modeling and atom-to-continuum methods. The effort is predicated on the idea that processes and information at the atomic level are missing in engineering scale simulations of fracture, and, moreover, are necessary for these simulations to be predictive. In this project we developed considerable new theory and a number of novel techniques in order to describe the fracture process at the atomic scale. Chapter 2 gives a detailed account of the material-frame connection between molecular dynamics and continuum mechanics we constructed in order to best use atomic information from solid systems. With this framework, in Chapter 3, we were able to make a direct and elegant extension of the classical J down to simulations on the scale of nanometers with a discrete atomic lattice. The technique was applied to cracks and dislocations with equal success and displayed high fidelity with expectations from continuum theory. Then, as a prelude to extension of the atomic J to finite temperatures, we explored the quasi-harmonic models as efficient and accurate surrogates of atomic lattices undergoing thermo-elastic processes (Chapter 4). With this in hand, in Chapter 5 we provide evidence that, by using the appropriate

  7. Electrostatic atomization--Experiment, theory and industrial applications

    Science.gov (United States)

    Okuda, H.; Kelly, Arnold J.

    1996-05-01

    Experimental and theoretical research has been initiated at the Princeton Plasma Physics Laboratory on the electrostatic atomization process in collaboration with Charged Injection Corporation. The goal of this collaboration is to set up a comprehensive research and development program on the electrostatic atomization at the Princeton Plasma Physics Laboratory so that both institutions can benefit from the collaboration. Experimental, theoretical and numerical simulation approaches are used for this purpose. An experiment consisting of a capillary sprayer combined with a quadrupole mass filter and a charge detector was installed at the Electrostatic Atomization Laboratory to study fundamental properties of the charged droplets such as the distribution of charges with respect to the droplet radius. In addition, a numerical simulation model is used to study interaction of beam electrons with atmospheric pressure water vapor, supporting an effort to develop an electrostatic water mist fire-fighting nozzle.

  8. Atomic politics

    International Nuclear Information System (INIS)

    Skogmar, G.

    1979-01-01

    The authors basic point is that the military and civil sides of atomic energy cannot be separated. The general aim of the book is to analyze both the military and civil branches, and the interdependence between them, of American foreign policy in the atomic field. Atomic policy is seen as one of the most important imstruments of foreign policy which, in turn, is seen against the background of American imperialism in general. Firstly, the book investigates the most important means by which the United States has controlled the development in the nuclear field in other countries. These means include influencing the conditions of access to nuclear resources of various kinds, influencing the flow of technical-economic information and influencing international organizations and treaties bearing on atomic energy. The time period treated is 1945-1973. 1973 is chosen as the end-year of the study mainly because of the new conditions in the whole energy field initiated by the oil crisis in that year. The sources of the empirical work are mainly hearings before the Joint Committee on Atomic Energy of the U.S. Congress and legal material of various kinds. Secondly, the goals of the American policy are analyzed. The goals identified are armament effect, non-proliferation (horizontal), sales, and energy dependence. The relation between the main goals is discussed.The discussion is centered on the interdependence between the military and the civil aspects, conflict and coincidence of various goals, the relation between short-term and long-term goals, and the possibilities of using one goal as pretext for another. Thirdly, some causes of the changes in the atomic policy around 1953 and 1963 are identified. These are the strategic balance, the competitive situation, the capacity (of the American atomic productive apparatus), and the nuclear technological stage. The specific composition of these four factors at the two time-points can explain the changes of policy. (author)

  9. Using the Large Fire Simulator System to map wildland fire potential for the conterminous United States

    Science.gov (United States)

    LaWen Hollingsworth; James Menakis

    2010-01-01

    This project mapped wildland fire potential (WFP) for the conterminous United States by using the large fire simulation system developed for Fire Program Analysis (FPA) System. The large fire simulation system, referred to here as LFSim, consists of modules for weather generation, fire occurrence, fire suppression, and fire growth modeling. Weather was generated with...

  10. Peptide insertion, positioning, and stabilization in a membrane: insight from an all-atom molecular dynamics simulation.

    Science.gov (United States)

    Babakhani, Arneh; Gorfe, Alemayehu A; Gullingsrud, Justin; Kim, Judy E; Andrew McCammon, J

    Peptide insertion, positioning, and stabilization in a model membrane are probed via an all-atom molecular dynamics (MD) simulation. One peptide (WL5) is simulated in each leaflet of a solvated dimyristoylglycero-3-phosphate (DMPC) membrane. Within the first 5 ns, the peptides spontaneously insert into the membrane and then stabilize during the remaining 70 ns of simulation time. In both leaflets, the peptides localize to the membrane interface, and this localization is attributed to the formation of peptide-lipid hydrogen bonds. We show that the single tryptophan residue in each peptide contributes significantly to these hydrogen bonds; specifically, the nitrogen heteroatom of the indole ring plays a critical role. The tilt angles of the indole rings relative to the membrane normal in the upper and lower leaflets are approximately 26 degrees and 54 degrees , respectively. The tilt angles of the entire peptide chain are 62 degrees and 74 degrees . The membrane induces conformations of the peptide that are characteristic of beta-sheets, and the peptide enhances the lipid ordering in the membrane. Finally, the diffusion rate of the peptides in the membrane plane is calculated (based on experimental peptide concentrations) to be approximately 6 A(2)/ns, thus suggesting a 500 ns time scale for intermolecular interactions.

  11. Quantitative characterization of the atomic-scale structure of oxyhydroxides in rusts formed on steel surfaces

    International Nuclear Information System (INIS)

    Saito, M.; Suzuki, S.; Kimura, M.; Suzuki, T.; Kihira, H.; Waseda, Y.

    2005-01-01

    Quantitative X-ray structural analysis coupled with anomalous X-ray scattering has been used for characterizing the atomic-scale structure of rust formed on steel surfaces. Samples were prepared from rust layers formed on the surfaces of two commercial steels. X-ray scattered intensity profiles of the two samples showed that the rusts consisted mainly of two types of ferric oxyhydroxide, α-FeOOH and γ-FeOOH. The amounts of these rust components and the realistic atomic arrangements in the components were estimated by fitting both the ordinary and the environmental interference functions with a model structure calculated using the reverse Monte Carlo simulation technique. The two rust components were found to be the network structure formed by FeO 6 octahedral units, the network structure itself deviating from the ideal case. The present results also suggest that the structural analysis method using anomalous X-ray scattering and the reverse Monte Carlo technique is very successful in determining the atomic-scale structure of rusts formed on the steel surfaces

  12. Entropy in bimolecular simulations: A comprehensive review of atomic fluctuations-based methods.

    Science.gov (United States)

    Kassem, Summer; Ahmed, Marawan; El-Sheikh, Salah; Barakat, Khaled H

    2015-11-01

    Entropy of binding constitutes a major, and in many cases a detrimental, component of the binding affinity in biomolecular interactions. While the enthalpic part of the binding free energy is easier to calculate, estimating the entropy of binding is further more complicated. A precise evaluation of entropy requires a comprehensive exploration of the complete phase space of the interacting entities. As this task is extremely hard to accomplish in the context of conventional molecular simulations, calculating entropy has involved many approximations. Most of these golden standard methods focused on developing a reliable estimation of the conformational part of the entropy. Here, we review these methods with a particular emphasis on the different techniques that extract entropy from atomic fluctuations. The theoretical formalisms behind each method is explained highlighting its strengths as well as its limitations, followed by a description of a number of case studies for each method. We hope that this brief, yet comprehensive, review provides a useful tool to understand these methods and realize the practical issues that may arise in such calculations. Copyright © 2015 Elsevier Inc. All rights reserved.

  13. The effect of drive frequency and set point amplitude on tapping forces in atomic force microscopy: simulation and experiment

    International Nuclear Information System (INIS)

    Legleiter, Justin

    2009-01-01

    In tapping mode atomic force microscopy (AFM), a sharp probe tip attached to an oscillating cantilever is allowed to intermittently strike a surface. By raster scanning the probe while monitoring the oscillation amplitude of the cantilever via a feedback loop, topographical maps of surfaces with nanoscale resolution can be acquired. While numerous studies have employed numerical simulations to elucidate the time-resolved tapping force between the probe tip and surface, until recent technique developments, specific read-outs from such models could not be experimentally verified. In this study, we explore, via numerical simulation, the impact of imaging parameters, i.e. set point ratio and drive frequency as a function of resonance, on time-varying tip-sample force interactions, which are directly compared to reconstructed tapping forces from real AFM experiments. As the AFM model contains a feedback loop allowing for the simulation of the entire scanning process, we further explore the impact that various tip-sample force have on the entire imaging process.

  14. A statistical analysis of the lateral displacement of Si atoms in molecular dynamics simulations of successive bombardment with 20-keV C{sub 60} projectiles

    Energy Technology Data Exchange (ETDEWEB)

    Krantzman, K.D., E-mail: krantzmank@cofc.edu [Department of Chemistry and Biochemistry, College of Charleston, Charleston, SC 29424 (United States); Cook, E.L. [Department of Chemistry and Biochemistry, College of Charleston, Charleston, SC 29424 (United States); Wucher, A. [Faculty of Physics, University of Duisburg-Essen, 47048 Duisburg (Germany); Garrison, B.J. [Department of Chemistry, The Pennsylvania State University, University Park, PA 16802 (United States)

    2011-07-15

    An important factor that determines the possible lateral resolution in sputter depth profiling experiments is ion induced lateral displacement of substrate atoms. Molecular dynamics (MD) simulations are performed to model the successive bombardment of Si with 20 keV C{sub 60} at normal incidence. A statistical analysis of the lateral displacement of atoms that originate from the topmost layer is presented and discussed. From these results, it is determined that the motion is isotropic and can be described mathematically by a simple diffusion equation. A 'diffusion coefficient' for lateral displacement is determined to be 3.5 A{sup 2}/impact. This value can be used to calculate the average lateral distance moved as a function of the number of impacts. The maximum distance an atom may move is limited by the time that it remains on the surface before it is sputtered. After 800 impacts, 99% of atoms from the topmost layer have been removed, and the average distance moved by these atoms is predicted to be 100 A. Although the behavior can be described mathematically by the diffusion equation, the behavior of the atoms is different than what is thought of as normal diffusion. Atoms are displaced a large distance due to infrequent large hops.

  15. Emulating Molecular Orbitals and Electronic Dynamics with Ultracold Atoms

    Directory of Open Access Journals (Sweden)

    Dirk-Sören Lühmann

    2015-08-01

    Full Text Available In recent years, ultracold atoms in optical lattices have proven their great value as quantum simulators for studying strongly correlated phases and complex phenomena in solid-state systems. Here, we reveal their potential as quantum simulators for molecular physics and propose a technique to image the three-dimensional molecular orbitals with high resolution. The outstanding tunability of ultracold atoms in terms of potential and interaction offer fully adjustable model systems for gaining deep insight into the electronic structure of molecules. We study the orbitals of an artificial benzene molecule and discuss the effect of tunable interactions in its conjugated π electron system with special regard to localization and spin order. The dynamical time scales of ultracold atom simulators are on the order of milliseconds, which allows for the time-resolved monitoring of a broad range of dynamical processes. As an example, we compute the hole dynamics in the conjugated π system of the artificial benzene molecule.

  16. Turbine and its turbine control system of full scope simulator for Qinshan 300 MW Nuclear Power Unit

    International Nuclear Information System (INIS)

    Zhang Dongwei; Zhu Jinping

    1996-01-01

    The simulation for Qinshan 300 MW Nuclear Power Unit turbine and turbine control system is briefly introduced. The simulation system includes lube oil system, jacking oil pump system, turning gear system, turbine supervisor system and turbine control system. It not only correctly simulates the process of turbine normal start up, operation, and shut down, but also the response of turbine under the malfunction conditions

  17. Impact of the Gulf of California SST on simulating precipitation and crop productivity in the Southwestern United States

    Science.gov (United States)

    Kim, S.; Kim, J.; Prasad, A. K.; Stack, D. H.; El-Askary, H. M.; Kafatos, M.

    2012-12-01

    Like other ecosystems, agricultural productivity is substantially affected by climate factors. Therefore, accurate climatic data (i.e. precipitation, temperature, and radiation) is crucial to simulating crop yields. In order to understand and anticipate climate change and its impacts on agricultural productivity in the Southwestern United States, the WRF regional climate model (RCM) and the Agricultural Production Systems sIMulator (APSIM) were employed for simulating crop production. 19 years of WRF RCM output show that there is a strong dry bias during the warm season, especially in Arizona. Consequently, the APSIM crop model indicates very low crop yields in this region. We suspect that the coarse resolution of reanalysis data could not resolve the relatively warm Sea Surface Temperature (SST) in the Gulf of California (GC), causing the SST to be up to 10 degrees lower than the climatology. In the Southwestern United States, a significant amount of precipitation is associated with North American Monsoon (NAM). During the monsoon season, the low-level moisture is advected to the Southwestern United States via the GC, which is known to be the dominant moisture source. Thus, high-resolution SST data in the GC is required for RCM simulations to accurately represent a reasonable amount of precipitation in the region, allowing reliable evaluation of the impacts on regional ecosystems.and evaluate impacts on regional ecosystems. To evaluate the influence of SST on agriculture in the Southwestern U.S., two sets of numerical simulations were constructed: a control, using unresolved SST of GC, and daily updated SST data from the MODIS satellite sensor. The meteorological drivers from each of the 6 year RCM runs were provided as input to the APSIM model to determine the crop yield. Analyses of the simulated crop production, and the interannual variation of the meteorological drivers, demonstrate the influence of SST on crop yields in the Southwestern United States.

  18. Simulating three dimensional wave run-up over breakwaters covered by antifer units

    Science.gov (United States)

    Najafi-Jilani, A.; Niri, M. Zakiri; Naderi, Nader

    2014-06-01

    The paper presents the numerical analysis of wave run-up over rubble-mound breakwaters covered by antifer units using a technique integrating Computer-Aided Design (CAD) and Computational Fluid Dynamics (CFD) software. Direct application of Navier-Stokes equations within armour blocks, is used to provide a more reliable approach to simulate wave run-up over breakwaters. A well-tested Reynolds-averaged Navier-Stokes (RANS) Volume of Fluid (VOF) code (Flow-3D) was adopted for CFD computations. The computed results were compared with experimental data to check the validity of the model. Numerical results showed that the direct three dimensional (3D) simulation method can deliver accurate results for wave run-up over rubble mound breakwaters. The results showed that the placement pattern of antifer units had a great impact on values of wave run-up so that by changing the placement pattern from regular to double pyramid can reduce the wave run-up by approximately 30%. Analysis was done to investigate the influences of surface roughness, energy dissipation in the pores of the armour layer and reduced wave run-up due to inflow into the armour and stone layer.

  19. Simulating three dimensional wave run-up over breakwaters covered by antifer units

    Directory of Open Access Journals (Sweden)

    A. Najafi-Jilani

    2014-06-01

    Full Text Available The paper presents the numerical analysis of wave run-up over rubble-mound breakwaters covered by antifer units using a technique integrating Computer-Aided Design (CAD and Computational Fluid Dynamics (CFD software. Direct application of Navier-Stokes equations within armour blocks, is used to provide a more reliable approach to simulate wave run-up over breakwaters. A well-tested Reynolds-averaged Navier-Stokes (RANS Volume of Fluid (VOF code (Flow-3D was adopted for CFD computations. The computed results were compared with experimental data to check the validity of the model. Numerical results showed that the direct three dimensional (3D simulation method can deliver accurate results for wave run-up over rubble mound breakwaters. The results showed that the placement pattern of antifer units had a great impact on values of wave run-up so that by changing the placement pattern from regular to double pyramid can reduce the wave run-up by approximately 30%. Analysis was done to investigate the influences of surface roughness, energy dissipation in the pores of the armour layer and reduced wave run-up due to inflow into the armour and stone layer.

  20. The Executive Process, Grade Eight. Resource Unit (Unit III).

    Science.gov (United States)

    Minnesota Univ., Minneapolis. Project Social Studies Curriculum Center.

    This resource unit, developed by the University of Minnesota's Project Social Studies, introduces eighth graders to the executive process. The unit uses case studies of presidential decision making such as the decision to drop the atomic bomb on Hiroshima, the Cuba Bay of Pigs and quarantine decisions, and the Little Rock decision. A case study of…

  1. MD simulation of atomic displacement cascades in Fe-10 at.%Cr binary alloy

    International Nuclear Information System (INIS)

    Tikhonchev, M.; Svetukhin, V.; Kadochkin, A.; Gaganidze, E.

    2009-01-01

    Molecular dynamics simulation of atomic displacement cascades up to 20 keV has been performed in Fe-10 at.%Cr binary alloy at a temperature of 600 K. The N-body interatomic potentials of Finnis-Sinclair type were used. According to the obtained results the dependence of 'surviving' defects amount is well approximated by power function that coincides with other researchers' results. Obtained cascade efficiency for damage energy in the range from 10 to 20 keV is ∼0.2 NRT that is slightly higher than for pure α-Fe. In post-cascade area Cr fraction in interstitials is in range 2-5% that is essentially lower than Cr content in the base alloy. The results on size and amount of vacancy and interstitial clusters generated in displacement cascades are obtained. For energies of 2 keV and higher the defect cluster average size increases and it is well approximated by a linear dependence on cascade energy both for interstitials and vacancies.

  2. MD simulation of atomic displacement cascades in Fe-10 at.%Cr binary alloy

    Energy Technology Data Exchange (ETDEWEB)

    Tikhonchev, M., E-mail: tikhonchev@sv.ulsu.r [Ulyanovsk State University, Leo Tolstoy Str., 42, Ulyanovsk 432970 (Russian Federation); Joint Stock Company, ' State Scientific Center Research Institute of Atomic Reactors' , 433510 Dimitrovgrad-10 (Russian Federation); Svetukhin, V.; Kadochkin, A. [Ulyanovsk State University, Leo Tolstoy Str., 42, Ulyanovsk 432970 (Russian Federation); Gaganidze, E. [Forschungszentrum Karlsruhe, IMF II, 3640, D-76021 Karlsruhe (Germany)

    2009-12-15

    Molecular dynamics simulation of atomic displacement cascades up to 20 keV has been performed in Fe-10 at.%Cr binary alloy at a temperature of 600 K. The N-body interatomic potentials of Finnis-Sinclair type were used. According to the obtained results the dependence of 'surviving' defects amount is well approximated by power function that coincides with other researchers' results. Obtained cascade efficiency for damage energy in the range from 10 to 20 keV is approx0.2 NRT that is slightly higher than for pure alpha-Fe. In post-cascade area Cr fraction in interstitials is in range 2-5% that is essentially lower than Cr content in the base alloy. The results on size and amount of vacancy and interstitial clusters generated in displacement cascades are obtained. For energies of 2 keV and higher the defect cluster average size increases and it is well approximated by a linear dependence on cascade energy both for interstitials and vacancies.

  3. Atoms – How Small, and How Large!

    Indian Academy of Sciences (India)

    IAS Admin

    found in the Bohr atom model, the birth centenary of which is celebrated in the year 2013. Neils Bohr intro- duced in his model the quantization (occurrence of dis- ... free or isolated H-atom is of the order of 1 Å = 10. −10 m. The quantity a0 is quite fundamental and it serves as a unit of length in the atomic–molecular physics.

  4. The data submitted by the United Kingdom to the United Nations Scientific Committee on the Effects of Atomic Radiation for the 1977 report to the General Assembly

    CERN Document Server

    Taylor, F E; Webb, G A M

    1976-01-01

    The United Nations Scientific Committee on the Effects of Atomic Radiation (UNSCEAR) was established by the General Assembly in 1955 to report on the exposure of man to ionising radiation. In the subsequent twenty years the Committee has covered most aspects of the subject with repeated reviews of the levels of exposure from fallout due to weapons testing. The Committee is currently preparing a further report on doses from all sources and an evaluation of their biological effects. This is expected to be published in 1977. To aid it in compiling this report the Committee requested Member States of the UN to submit national data on a wide range of sources of exposure. The Board was asked by the Foreign and Commonwealth Office to collate the information requested from the United Kingdom. Data were available in the scientific literature on some topics, such as medical irradiation and environmental radioactivity. On some other topics, particularly occupational exposure, data have been collected but seldom publishe...

  5. The data submitted by the United Kingdom to the United Nations Scientific Committee on the Effects of Atomic Radiation for the 1977 report to the General Assembly

    International Nuclear Information System (INIS)

    Taylor, F.E.; Webb, G.A.M.; Simmonds, J.R.

    1976-10-01

    The United Nations Scientific Committee on the Effects of Atomic Radiation (UNSCEAR) was established by the General Assembly in 1955 to report on the exposure of man to ionising radiation. In the subsequent twenty years the Committee has covered most aspects of the subject with repeated reviews of the levels of exposure from fallout due to weapons testing. The Committee is currently preparing a further report on doses from all sources and an evaluation of their biological effects. This is expected to be published in 1977. To aid it in compiling this report the Committee requested Member States of the UN to submit national data on a wide range of sources of exposure. The Board was asked by the Foreign and Commonwealth Office to collate the information requested from the United Kingdom. Data were available in the scientific literature on some topics, such as medical irradiation and environmental radioactivity. On some other topics, particularly occupational exposure, data have been collected but seldom published systematically

  6. Discrete Event Simulation of Patient Admissions to a Neurovascular Unit

    Directory of Open Access Journals (Sweden)

    S. Hahn-Goldberg

    2014-01-01

    Full Text Available Evidence exists that clinical outcomes improve for stroke patients admitted to specialized Stroke Units. The Toronto Western Hospital created a Neurovascular Unit (NVU using beds from general internal medicine, Neurology and Neurosurgery to care for patients with stroke and acute neurovascular conditions. Using patient-level data for NVU-eligible patients, a discrete event simulation was created to study changes in patient flow and length of stay pre- and post-NVU implementation. Varying patient volumes and resources were tested to determine the ideal number of beds under various conditions. In the first year of operation, the NVU admitted 507 patients, over 66% of NVU-eligible patient volumes. With the introduction of the NVU, length of stay decreased by around 8%. Scenario testing showed that the current level of 20 beds is sufficient for accommodating the current demand and would continue to be sufficient with an increase in demand of up to 20%.

  7. Development of Neutronics Model for ShinKori Unit 1 Simulator

    Energy Technology Data Exchange (ETDEWEB)

    Hong, JinHyuk; Lee, MyeongSoo; Lee, SeungHo; Suh, JungKwan; Hwang, DoHyun [KEPRI, Daejeon (Korea, Republic of)

    2008-05-15

    ShinKori-Unit 1 and 2 is being built in the Kori site which will be operated at 2815 MWt of thermal core power. The purpose of this paper is to report on the performance of the developed neutronics model of ShinKori Unit 1 and 2. Also this report includes the convenient tool (XS2R5) for processing the large quantity of information received from the DIT/ROCS model and generating cross-sections. The neutronics model is based on the NESTLE code inserted to RELAP5/MOD3 thermal-hydraulics analysis code which was funded as FY-93 LDRD Project 7201 and is running on the commercial simulator environment tool (the 3KeyMaster{sup TM} of the WSC). As some examples for the verification of the developed neutronics model, some figures are provided. The output of the developed neutronics model is in accord with the Preliminary Safety Analysis Report (PSAR) of the reference plant.

  8. Classical and quantum analysis of one-dimensional velocity selection for ultracold atoms

    International Nuclear Information System (INIS)

    Fox, J K; Kim, H A; Mishra, S R; Myrskog, S H; Jofre, A M; Segal, L R; Kim, J B; Steinberg, A M

    2005-01-01

    We discuss a velocity selection technique for obtaining cold atoms, in which all atoms below a certain energy are spatially selected from the surrounding atom cloud. Velocity selection can in some cases be more efficient than other cooling techniques for the preparation of ultracold atom clouds in one dimension. With quantum mechanical and classical simulations and theory we present a scheme using a dipole force barrier to select the coldest atoms from a magnetically trapped atom cloud. The dipole and magnetic potentials create a local minimum which traps the coldest atoms. A unique advantage of this technique is the sharp cut-off in the velocity distribution of the sample of selected atoms. Such a non-thermal distribution should prove useful for a variety of experiments, including proposed studies of atomic tunnelling and scattering from quantum potentials. We show that when the rms size of the atom cloud is smaller than the local minimum in which the selected atoms are trapped, the velocity selection technique can be more efficient in one dimension than some common techniques such as evaporative cooling. For example, one simulation shows nearly 6% of the atoms retained at a temperature 100 times lower than the starting condition

  9. Depth of origin of atoms sputtered from crystalline targets

    International Nuclear Information System (INIS)

    Shapiro, M.H.; Trovato, E.; Tombrello, T.A.

    2001-01-01

    Recently, V.I. Shulga and W. Eckstein (Nucl. Instr. and Meth. B 145 (1998) 492) investigated the depth of origin of atoms sputtered from random elemental targets using the Monte Carlo code TRIM.SP and the lattice code OKSANA. They found that the mean depth of origin is proportional to N -0.86 , where N is the atomic density; and that the most probable escape depth is ∼λ 0 /2, where λ 0 is the mean atomic distance. Since earlier molecular dynamics simulations with small crystalline elemental targets typically produced a most probable escape depth of zero (i.e., most sputtered atoms came from the topmost layer of the target), we have carried out new molecular dynamics simulations of sputtered atom escape depths with much larger crystalline targets. Our new results, which include the bcc targets Cs, Rb and W, as well as the fcc targets Cu and Au predict that the majority of sputtered atoms come from the first atomic layer for the bcc(1 0 0), bcc(1 1 1), fcc(1 0 0) and fcc(1 1 1) targets studied. For the high-atomic density targets Cu, Au and W, the mean depth of origin of sputtered atoms typically is less than 0.25λ 0 . For the low-atomic density targets Cs and Rb, the mean depth of origin of sputtered atoms is considerably larger, and depends strongly on the crystal orientation. We show that the discrepancy between the single-crystal and amorphous target depth of origin values can be resolved by applying a simple correction to the single-crystal results

  10. Conversion from Engineering Units to Telemetry Counts on Dryden Flight Simulators

    Science.gov (United States)

    Fantini, Jay A.

    1998-01-01

    Dryden real-time flight simulators encompass the simulation of pulse code modulation (PCM) telemetry signals. This paper presents a new method whereby the calibration polynomial (from first to sixth order), representing the conversion from counts to engineering units (EU), is numerically inverted in real time. The result is less than one-count error for valid EU inputs. The Newton-Raphson method is used to numerically invert the polynomial. A reverse linear interpolation between the EU limits is used to obtain an initial value for the desired telemetry count. The method presented here is not new. What is new is how classical numerical techniques are optimized to take advantage of modem computer power to perform the desired calculations in real time. This technique makes the method simple to understand and implement. There are no interpolation tables to store in memory as in traditional methods. The NASA F-15 simulation converts and transmits over 1000 parameters at 80 times/sec. This paper presents algorithm development, FORTRAN code, and performance results.

  11. Pseudo-random number generators for Monte Carlo simulations on ATI Graphics Processing Units

    Science.gov (United States)

    Demchik, Vadim

    2011-03-01

    Basic uniform pseudo-random number generators are implemented on ATI Graphics Processing Units (GPU). The performance results of the realized generators (multiplicative linear congruential (GGL), XOR-shift (XOR128), RANECU, RANMAR, RANLUX and Mersenne Twister (MT19937)) on CPU and GPU are discussed. The obtained speed up factor is hundreds of times in comparison with CPU. RANLUX generator is found to be the most appropriate for using on GPU in Monte Carlo simulations. The brief review of the pseudo-random number generators used in modern software packages for Monte Carlo simulations in high-energy physics is presented.

  12. Instructor station of full scope simulator for Qinshan 300 MW Nuclear Power Unit

    International Nuclear Information System (INIS)

    Wu Fanghui

    1996-01-01

    The instructor station of Full Scope Simulator for Qinshan 300 MW Nuclear Power Unit is based on SGI graphic workstation. The operation system is real time UNIX, and the development of man-machine interface, mainly depends on standard X window system, special for X TOOLKITS and MOTIF. The instructor station has been designed to increase training effectiveness and provide the most flexible environment possible to enhance its usefulness. Based on experiences in the development of the instructor station, many new features have been added including I/O panel diagrams, simulation diagrams, graphic operation of malfunction, remote function and I/O overrides etc

  13. Structure and stability of semiconductor tip apexes for atomic force microscopy

    International Nuclear Information System (INIS)

    Pou, P; Perez, R; Ghasemi, S A; Goedecker, S; Jelinek, P; Lenosky, T

    2009-01-01

    The short range force between the tip and the surface atoms, that is responsible for atomic-scale contrast in atomic force microscopy (AFM), is mainly controlled by the tip apex. Thus, the ability to image, manipulate and chemically identify single atoms in semiconductor surfaces is ultimately determined by the apex structure and its composition. Here we present a detailed and systematic study of the most common structures that can be expected at the apex of the Si tips used in experiments. We tackle the determination of the structure and stability of Si tips with three different approaches: (i) first principles simulations of small tip apexes; (ii) simulated annealing of a Si cluster; and (iii) a minima hopping study of large Si tips. We have probed the tip apexes by making atomic contacts between the tips and then compared force-distance curves with the experimental short range forces obtained with dynamic force spectroscopy. The main conclusion is that although there are multiple stable solutions for the atomically sharp tip apexes, they can be grouped into a few types with characteristic atomic structures and properties. We also show that the structure of the last atomic layers in a tip apex can be both crystalline and amorphous. We corroborate that the atomically sharp tips are thermodynamically stable and that the tip-surface interaction helps to produce the atomic protrusion needed to get atomic resolution.

  14. Analysis of an Air Conditioning Coolant Solution for Metal Contamination Using Atomic Absorption Spectroscopy: An Undergraduate Instrumental Analysis Exercise Simulating an Industrial Assignment

    Science.gov (United States)

    Baird, Michael J.

    2004-01-01

    A real-life analytical assignment is presented to students, who had to examine an air conditioning coolant solution for metal contamination using an atomic absorption spectroscopy (AAS). This hands-on access to a real problem exposed the undergraduate students to the mechanism of AAS, and promoted participation in a simulated industrial activity.

  15. Crop Yield Simulations Using Multiple Regional Climate Models in the Southwestern United States

    Science.gov (United States)

    Stack, D.; Kafatos, M.; Kim, S.; Kim, J.; Walko, R. L.

    2013-12-01

    Agricultural productivity (described by crop yield) is strongly dependent on climate conditions determined by meteorological parameters (e.g., temperature, rainfall, and solar radiation). California is the largest producer of agricultural products in the United States, but crops in associated arid and semi-arid regions live near their physiological limits (e.g., in hot summer conditions with little precipitation). Thus, accurate climate data are essential in assessing the impact of climate variability on agricultural productivity in the Southwestern United States and other arid regions. To address this issue, we produced simulated climate datasets and used them as input for the crop production model. For climate data, we employed two different regional climate models (WRF and OLAM) using a fine-resolution (8km) grid. Performances of the two different models are evaluated in a fine-resolution regional climate hindcast experiment for 10 years from 2001 to 2010 by comparing them to the North American Regional Reanalysis (NARR) dataset. Based on this comparison, multi-model ensembles with variable weighting are used to alleviate model bias and improve the accuracy of crop model productivity over large geographic regions (county and state). Finally, by using a specific crop-yield simulation model (APSIM) in conjunction with meteorological forcings from the multi-regional climate model ensemble, we demonstrate the degree to which maize yields are sensitive to the regional climate in the Southwestern United States.

  16. Partition Coefficients of Organic Molecules in Squalane and Water/Ethanol Mixtures by Molecular Dynamics Simulations

    DEFF Research Database (Denmark)

    Lundsgaard, Rasmus; Kontogeorgis, Georgios; Economou, Ioannis G.

    2011-01-01

    coefficient can be estimated for both a small hydrophilic and a hydrophobic organic molecules between squalane (used here to mimic low density poly ethylene) and water/ethanol solutes using thermodynamic integration to calculate the free energy of solvation. Molecular dynamics simulations are performed, using...... the GROMACS software, by slowly decoupling of firstly the electrostatic and then the Lennard–Jones interactions between molecules in the simulation box. These calculations depend very much on the choice of force field. Two force fields have been tested in this work, the TraPPE-UA (united-atom) and the OPLS...

  17. An Overview of the Cooperative Effort between the United States Department of Energy and the China Atomic Energy Authority to Enhance MPC and A Inspections for Civil Nuclear Facilities in China

    International Nuclear Information System (INIS)

    Ahern, Keith; Daming, Liu; Hanley, Tim; Livingston, Linwood; McAninch, Connie; McGinnis, Brent R.; Ning, Shen; Qun, Yang; Roback, Jason William; Tuttle, Glenn; Xuemei, Gao; Galer, Regina; Peterson, Nancy; Jia, Jinlie

    2011-01-01

    The United States Department of Energy, National Nuclear Security Administration (DOE/NNSA) and the China Atomic Energy Authority (CAEA) are cooperating to enhance the domestic regulatory inspections capacity for special nuclear material protection, control and accounting (MPC and A) requirements for civil nuclear facilities in China. This cooperation is conducted under the auspices of the Agreement between the Department of Energy of the United States of America and the State Development and Planning Commission of the People s Republic of China on Cooperation Concerning Peaceful Uses of Nuclear Technology. This initial successful effort was conducted in three phases. Phase I focused on introducing CAEA personnel to DOE and U. S. Nuclear Regulatory Commission inspection methods for U. S. facilities. This phase was completed in January 2008 during meetings in Beijing. Phase II focused on developing physical protection and material control and accounting inspection exercises that enforced U. S. inspection methods identified during Phase 1. Hands on inspection activities were conducted in the United States over a two week period in July 2009. Simulated deficiencies were integrated into the inspection exercises. The U. S. and Chinese participants actively identified and discussed deficiencies noted during the two week training course. The material control and accounting inspection exercises were conducted at the Paducah Gaseous Diffusion Plant (PGDP) in Paducah, KY. The physical protection inspection exercises were conducted at the Oak Ridge National Laboratory (ORNL) in Oak Ridge, TN. Phase III leveraged information provided under Phase I and experience gained under Phase II to develop a formal inspection guide that incorporates a systematic approach to training for Chinese MPC and A field inspectors. Additional hands on exercises that are applicable to Chinese regulations were incorporated into the Phase III training material. Phase III was completed in May 2010 at

  18. First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques

    International Nuclear Information System (INIS)

    Fang, H. Z.; Shang, S. L.; Wang, Y.; Liu, Z. K.; Alfonso, D.; Alman, D. E.; Shin, Y. K.; Zou, C. Y.; Duin, A. C. T. van; Lei, Y. K.; Wang, G. F.

    2014-01-01

    This paper is concerned with the prediction of oxygen diffusivities in fcc nickel from first-principles calculations and large-scale atomic simulations. Considering only the interstitial octahedral to tetrahedral to octahedral minimum energy pathway for oxygen diffusion in fcc lattice, greatly underestimates the migration barrier and overestimates the diffusivities by several orders of magnitude. The results indicate that vacancies in the Ni-lattice significantly impact the migration barrier of oxygen in nickel. Incorporation of the effect of vacancies results in predicted diffusivities consistent with available experimental data. First-principles calculations show that at high temperatures the vacancy concentration is comparable to the oxygen solubility, and there is a strong binding energy and a redistribution of charge density between the oxygen atom and vacancy. Consequently, there is a strong attraction between the oxygen and vacancy in the Ni lattice, which impacts diffusion

  19. Effects of vacancies on atom displacement threshold energy calculations through Molecular Dynamics Methods in BaTiO3

    Science.gov (United States)

    Gonzalez Lazo, Eduardo; Cruz Inclán, Carlos M.; Rodríguez Rodríguez, Arturo; Guzmán Martínez, Fernando; Abreu Alfonso, Yamiel; Piñera Hernández, Ibrahin; Leyva Fabelo, Antonio

    2017-09-01

    A primary approach for evaluating the influence of point defects like vacancies on atom displacement threshold energies values Td in BaTiO3 is attempted. For this purpose Molecular Dynamics Methods, MD, were applied based on previous Td calculations on an ideal tetragonal crystalline structure. It is an important issue in achieving more realistic simulations of radiation damage effects in BaTiO3 ceramic materials. It also involves irradiated samples under severe radiation damage effects due to high fluency expositions. In addition to the above mentioned atom displacement events supported by a single primary knock-on atom, PKA, a new mechanism was introduced. It corresponds to the simultaneous excitation of two close primary knock-on atoms in BaTiO3, which might take place under a high flux irradiation. Therefore, two different BaTiO3 Td MD calculation trials were accomplished. Firstly, single PKA excitations in a defective BaTiO3 tetragonal crystalline structure, consisting in a 2×2×2 BaTiO3 perovskite like super cell, were considered. It contains vacancies on Ba and O atomic positions under the requirements of electrical charge balance. Alternatively, double PKA excitations in a perfect BaTiO3 tetragonal unit cell were also simulated. On this basis, the corresponding primary knock-on atom (PKA) defect formation probability functions were calculated at principal crystal directions, and compared with the previous one we calculated and reported at an ideal BaTiO3 tetrahedral crystal structure. As a general result, a diminution of Td values arises in present calculations in comparison with those calculated for single PKA excitation in an ideal BaTiO3 crystal structure.

  20. Atomizing industrial gas-liquid flows – Development of an efficient hybrid VOF-LPT numerical framework

    International Nuclear Information System (INIS)

    Ström, Henrik; Sasic, Srdjan; Holm-Christensen, Olav; Shah, Louise Jivan

    2016-01-01

    Highlights: • Modelling of turbulent atomizing gas-liquid flows in real industrial devices. • A combined VOF-LPT framework with statistical coupling. • Regions of separated and dispersed multiphase flow treated simultaneously. • Statistical model based on a limited amount of highly resolved VOF data. - Abstract: Atomizing gas-liquid flows are used in industrial applications where high interphase heat and mass transfer rates and good mixing are of primary importance. Today, there is no single mathematical framework available to predict the entire liquid breakup process at an acceptable computational cost for a typical problem of industrial size. In this work, we develop a volume-of-fluid (VOF) framework that is combined with Lagrangian particle tracking (LPT) to take advantage of the respective strengths of these two approaches. The two frameworks are coupled via a statistical model that enables a transition from the VOF to the LPT formulation using input data about the primary breakup process obtained from detailed VOF simulations in dedicated switching zones. LPT-to-VOF transitions are handled directly by analyzing the proximity of LPT parcels to larger VOF structures. The combined framework is specifically designed to accommodate situations where atomization occurs in several locations simultaneously and when separated and dispersed turbulent gas-liquid flows co-exist in the same industrial unit. The procedure in which the statistical model is derived is presented and discussed, its performance is verified and the computational efficiency of the combined VOF-LPT model is assessed. Finally, the application of the coupled framework to the simulation of an industrial gas-liquid mixer with four separate atomization regions is presented.

  1. Distinct atomic structures of the Ni-Nb metallic glasses formed by ion beam mixing

    International Nuclear Information System (INIS)

    Tai, K. P.; Wang, L. T.; Liu, B. X.

    2007-01-01

    Four Ni-Nb metallic glasses are obtained by ion beam mixing and their compositions are measured to be Ni 77 Nb 23 , Ni 55 Nb 45 , Ni 31 Nb 69 , and Ni 15 Nb 85 , respectively, suggesting that a composition range of 23-85 at. % of Nb is favored for metallic glass formation in the Ni-Nb system. Interestingly, diffraction analyses show that the structure of the Nb-based Ni 31 Nb 69 metallic glass is distinctly different from the structure of the Nb-based Ni 15 Nb 85 metallic glass, as the respective amorphous halos are located at 2θ≅38 and 39 deg. To explore an atomic scale description of the Ni-Nb metallic glasses, an n-body Ni-Nb potential is first constructed with an aid of the ab initio calculations and then applied to perform the molecular dynamics simulation. Simulation results determine not only the intrinsic glass forming range of the Ni-Nb system to be within 20-85 at. % of Nb, but also the exact atomic positions in the Ni-Nb metallic glasses. Through a statistical analysis of the determined atomic positions, a new dominant local packing unit is found in the Ni 15 Nb 85 metallic glass, i.e., an icositetrahedron with a coordination number to be around 14, while in Ni 31 Nb 69 metallic glasses, the dominant local packing unit is an icosahedron with a coordination number to be around 12, which has been reported for the other metallic glasses. In fact, with increasing the irradiation dose, the Ni 31 Nb 69 metallic glasses are formed through an intermediate state of face-centered-cubic-solid solution, whereas the Ni 15 Nb 85 metallic glass is through an intermediate state of body-centered-cubic-solid solution, suggesting that the structures of the constituent metals play an important role in governing the structural characteristics of the resultant metallic glasses

  2. Effects of the Substituents of Boron Atoms on Conjugated Polymers Containing B←N Units.

    Science.gov (United States)

    Liu, Jun; Wang, Tao; Dou, Chuandong; Wang, Lixiang

    2018-06-15

    Organoboron chemistry is a new tool to tune the electronic structures and properties of conjugated polymers, which are important for applications in organic opto-electronic devices. To investigate the effects of substituents of boron atoms on conjugated polymers, we synthesized three conjugated polymers based on double B←N bridged bipyridine (BNBP) with various substituents on the boron atoms. By changing the substituents from four phenyl groups and two phenyl groups/two fluorine atoms to four fluorine atoms, the BNBP-based polymers show the blue-shifted absorption spectra, decreased LUMO/HOMO energy levels and enhanced electron affinities, as well as the increased electron mobilities. Moreover, these BNBP-based polymers can be used as electron acceptors for all-polymer solar cells. These results demonstrate that the substituents of boron atoms can effectively modulate the electronic properties and applications of conjugated polymers. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. International bulletin on atomic and molecular data for fusion

    International Nuclear Information System (INIS)

    Stephens, J.A.; Bannister, M.E.; Fuhr, J.

    1999-12-01

    The International Bulletin on Atomic and Molecular Data for Fusion is prepared by the Atomic and Molecular Data Unit of the International Atomic Energy Agency. It is distributed free of charge by the IAEA to assist in the development of fusion research and technology. In part 1, the Atomic and Molecular Data Information System (AMDIS) is presented. In Part 2, the indexed papers are listed separately for structure and spectra, atomic and molecular collisions and surface interactions. Part 3 contains all the bibliographic data for both the indexed and non-indexed references. Finally, the Author Index (part 4) refers to the bibliographic references contained in part 3

  4. Atom-by-atom assembly

    International Nuclear Information System (INIS)

    Hla, Saw Wai

    2014-01-01

    Atomic manipulation using a scanning tunneling microscope (STM) tip enables the construction of quantum structures on an atom-by-atom basis, as well as the investigation of the electronic and dynamical properties of individual atoms on a one-atom-at-a-time basis. An STM is not only an instrument that is used to ‘see’ individual atoms by means of imaging, but is also a tool that is used to ‘touch’ and ‘take’ the atoms, or to ‘hear’ their movements. Therefore, the STM can be considered as the ‘eyes’, ‘hands’ and ‘ears’ of the scientists, connecting our macroscopic world to the exciting atomic world. In this article, various STM atom manipulation schemes and their example applications are described. The future directions of atomic level assembly on surfaces using scanning probe tips are also discussed. (review article)

  5. Scattering theory of molecules, atoms and nuclei

    CERN Document Server

    Canto, L Felipe

    2012-01-01

    The aim of the book is to give a coherent and comprehensive account of quantum scattering theory with applications to atomic, molecular and nuclear systems. The motivation for this is to supply the necessary theoretical tools to calculate scattering observables of these many-body systems. Concepts which are seemingly different for atomic/molecular scattering from those of nuclear systems, are shown to be the same once physical units such as energy and length are diligently clarified. Many-body resonances excited in nuclear systems are the same as those in atomic systems and come under the name

  6. Explicit all-atom modeling of realistically sized ligand-capped nanocrystals

    KAUST Repository

    Kaushik, Ananth P.; Clancy, Paulette

    2012-01-01

    We present a study of an explicit all-atom representation of nanocrystals of experimentally relevant sizes (up to 6 nm), capped with alkyl chain ligands, in vacuum. We employ all-atom molecular dynamics simulation methods in concert with a well

  7. Monte Carlo Simulation Study of Atomic Structure of alnico Permanent Magnets

    Science.gov (United States)

    Nguyen, Manh Cuong; Wang, Cai-Zhuang; Ho, Kai-Ming

    Lattice Monte Carlo simulation based on quinternary cluster expansion energy model is used to investigate nano-scale structure of alnico alloy, which is considered as a candidate material for rare-earth free high performance permanent magnets, especially for high or elevated temperature applications such as electric motor for vehicles. We observe phase decomposition of the master alnico alloy into FeCo-rich magnetic (α1) and NiAl-rich matrix (α2) phases. Concentrations of Fe and Co in α1 phase and Ni and Al in α2 phase are higher for lower annealing temperature. Ti is residing mostly in the α2 phase. The phase boundary between α1 and α2 phases are quite sharp with only few atomic layers. The α1 phase is in B2 ordering with Fe and Al occupying the α-site and Ni and Co occupying the β-site. The α2 phase is in L21 ordering with Al occupying the 4a-site. The phase composition profile again annealing temperature suggests that lower annealing temperature would improve the magnetism of α2 and diminish the magnetism of α2 phase, hence improve shape anisotropy of α1 phase rods and that of alnico.

  8. Ab initio atomic simulation of hydrogen and iodine effects in zirconium

    International Nuclear Information System (INIS)

    Domain, Ch.

    2002-03-01

    In this work we present ab initio atomic simulations concerning the effects of hydrogen and iodine in hexagonal zirconium. We first studied the point defects in the dilute Zr-H (and to a less extend Zr-H-O) systems and concluded that it is better described within the generalised gradient approximation for the exchange and correlation functional. We calculated the hydrogen thermal diffusion coefficient in solid solution that agree very well with the experimental values. The calculated formation energy of different self-interstitial configuration are rather small (around 3 eV) and close to each other indicating the high complexity of these defects. We studied the core structure of the screw dislocation that has a preferential prismatic spreading. We also calculated the gamma surface for different gliding planes. The influence of hydrogen, that induces a significant reduction of the gamma surfaces excess energies, allows to qualitatively explain experimental results regarding some hydrogen effects on hexagonal zirconium plastic deformation. We also discussed the effect of zirconium hydride stoichiometry on gamma surfaces. The results concerning the iodine and oxygen adsorption on zirconium surfaces, inducing the evaluation of the effective surface energy reduction as a function of the iodine partial pressure allow for a better description of iodine induced stress corrosion cracking of zirconium. (author)

  9. Communication of 19 June 1997 received from the resident representative of the United Kingdom of Great Britain and Northern Ireland to the International Atomic Energy Agency

    International Nuclear Information System (INIS)

    1997-07-01

    The document reproduces the text of a letter dated 19 June 1997 received by the Director General of the IAEA from the Resident Representative of the United Kingdom of Great Britain and Northern Ireland, referring to the Revised Supplementary Agreement Concerning the Provision of Technical Assistance by the International Atomic Energy Agency to the Government of the United Kingdom of Great Britain and Northern Ireland on behalf of the Government of Hong Kong done at Vienna on 4 February 1983

  10. Design and simulation of an activated sludge unit associated to a continuous reactor to remove heavy metals

    Energy Technology Data Exchange (ETDEWEB)

    D` Avila, J S; Nascimento, R R [Ambientec Consultoria Ltda., Aracaju, SE (Brazil)

    1994-12-31

    A software was developed to design and simulate an activated sludge unit associated to a new technology to remove heavy metals from wastewater. In this process, a continuous high efficiency biphasic reactor operates by using particles of activated peat in conjugation with the sludge unit. The results obtained may be useful to increase the efficiency or to reduce the design and operational costs involved in a activated sludge unit. (author). 5 refs., 2 tabs.

  11. Design and simulation of an activated sludge unit associated to a continuous reactor to remove heavy metals

    Energy Technology Data Exchange (ETDEWEB)

    D`Avila, J.S.; Nascimento, R.R. [Ambientec Consultoria Ltda., Aracaju, SE (Brazil)

    1993-12-31

    A software was developed to design and simulate an activated sludge unit associated to a new technology to remove heavy metals from wastewater. In this process, a continuous high efficiency biphasic reactor operates by using particles of activated peat in conjugation with the sludge unit. The results obtained may be useful to increase the efficiency or to reduce the design and operational costs involved in a activated sludge unit. (author). 5 refs., 2 tabs.

  12. Simulating spontaneously generated coherence in a four-level atomic system

    International Nuclear Information System (INIS)

    Li Aijun; Gao Jinyue; Wu Jinhui; Wang Lei

    2005-01-01

    We study the spontaneous emission property of a four-level atomic system driven by two coherent fields. By numerical calculations in the bare state picture, we show that such interesting phenomena as extremely narrow peaks and spontaneous emission quenching can be realized, which are well understood by qualitative explanations in the partially and fully dressed state pictures. Especially, this coherently driven atomic system has two close-lying levels in the partially dressed state picture so that spontaneously generated coherence arises. Using our considered scheme it is feasible to carry out experiments based on spontaneously generated coherence because all rigorous requirements have been avoided in the bare state picture

  13. Pore-Width-Dependent Preferential Interaction of sp2 Carbon Atoms in Cyclohexene with Graphitic Slit Pores by GCMC Simulation

    Directory of Open Access Journals (Sweden)

    Natsuko Kojima

    2011-01-01

    Full Text Available The adsorption of cyclohexene with two sp2 and four sp3 carbon atoms in graphitic slit pores was studied by performing grand canonical Monte Carlo simulation. The molecular arrangement of the cyclohexene on the graphitic carbon wall depends on the pore width. The distribution peak of the sp2 carbon is closer to the pore wall than that of the sp3 carbon except for the pore width of 0.7 nm, even though the Lennard-Jones size of the sp2 carbon is larger than that of the sp3 carbon. Thus, the difference in the interactions of the sp2 and sp3 carbon atoms of cyclohexene with the carbon pore walls is clearly observed in this study. The preferential interaction of sp2 carbon gives rise to a slight tilting of the cyclohexene molecule against the graphitic wall. This is suggestive of a π-π interaction between the sp2 carbon in the cyclohexene molecule and graphitic carbon.

  14. Control and manipulation of cold atoms in optical tweezers

    International Nuclear Information System (INIS)

    Muldoon, Cecilia; Brandt, Lukas; Dong Jian; Stuart, Dustin; Brainis, Edouard; Himsworth, Matthew; Kuhn, Axel

    2012-01-01

    Neutral atoms trapped by laser light are among the most promising candidates for storing and processing information in a quantum computer or simulator. The application certainly calls for a scalable and flexible scheme for addressing and manipulating the atoms. We have now made this a reality by implementing a fast and versatile method to dynamically control the position of neutral atoms trapped in optical tweezers. The tweezers result from a spatial light modulator (SLM) controlling and shaping a large number of optical dipole-force traps. Trapped atoms adapt to any change in the potential landscape, such that one can rearrange and randomly access individual sites within atom-trap arrays. (paper)

  15. Process simulation of heavy water plants - a powerful analytical tool

    International Nuclear Information System (INIS)

    Miller, A.I.

    1978-10-01

    The commercially conscious designs of Canadian GS (Girdler-Sulphide) have proved sensitive to process conditions. That, combined with the large scale of our units, has meant that computer simulation of their behaviour has been a natural and profitable development. Atomic Energy of Canada Limited has developed a family of steady state simulations to describe all of the Canadian plants. Modelling of plant conditions has demonstrated that the simulation description is very precise and it has become an integral part of the industry's assessments of both plant operation and decisions on capital expenditures. The simulation technique has also found extensive use in detailed designing of both the rehabilitated Glace Bay and the new La Prade plants. It has opened new insights into plant design and uncovered a radical and significant flowsheet change for future designs as well as many less dramatic but valuable lesser changes. (author)

  16. A History of the Atomic Energy Commission

    Science.gov (United States)

    Buck, Alice L.

    1983-07-01

    This pamphlet traces the history of the US Atomic Energy Commission's twenty-eight year stewardship of the Nation's nuclear energy program, from the signing of the Atomic Energy Act on August 1, 1946 to the signing of the Energy Reorganization Act on October 11, 1974. The Commission's early concentration on the military atom produced sophisticated nuclear weapons for the Nation's defense and made possible the creation of a fleet of nuclear submarines and surface ships. Extensive research in the nuclear sciences resulted in the widespread application of nuclear technology for scientific, medical and industrial purposes, while the passage of the Atomic Energy Act of 1954 made possible the development of a nuclear industry, and enabled the United States to share the new technology with other nations.

  17. Reconciling structural and thermodynamic predictions using all-atom and coarse-grain force fields: the case of charged oligo-arginine translocation into DMPC bilayers.

    Science.gov (United States)

    Hu, Yuan; Sinha, Sudipta Kumar; Patel, Sandeep

    2014-10-16

    Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide-water and peptide-membrane interactions allow prediction of free energy minima at the bilayer-water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are -2.51, -4.28, and -5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are -0.83, -3.33, and -3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of the ensemble of

  18. Summary of the law relating to atomic energy and radioactive substances

    International Nuclear Information System (INIS)

    Sim, D.F.; Ritchie, K.J.S.

    1982-04-01

    The law relating to atomic energy and radioactive substances in the United Kingdom is summarized under the following headings: the Common Law; legislation (Atomic Energy Act 1946; Radioactive Substances Acts 1948 and 1960; Electricity (Amendment) Act 1961; Nuclear Installations Act 1965 and 1969 (and subordinate legislation); Secretary of State for Trade and Industry Order 1970; Radiological Protection Act 1970 (as amended); Air Navigation (Restriction of Flying)(Atomic Energy Establishments) Regulations 1981; Nuclear Safeguards and Electricity (Finance) Act 1978; legislation relating to the UK Atomic Energy Authority); Regulations under the Factories Act 1961; Regulations relating to educational establishments; Regulations and Orders relating to food and medicines; Regulations, etc., affecting the transport of radioactive materials; Regulations under the Social Security Act 1975; control of import and export; the Euratom Treaty; important non-statutory Codes of Practice, etc.; international conventions, etc., relating to the peaceful use of atomic energy and radioactive substances, in which the United Kingdom is interested; foreign legislation. (U.K.)

  19. Thermodynamic forces in coarse-grained simulations

    Science.gov (United States)

    Noid, William

    Atomically detailed molecular dynamics simulations have profoundly advanced our understanding of the structure and interactions in soft condensed phases. Nevertheless, despite dramatic advances in the methodology and resources for simulating atomically detailed models, low-resolution coarse-grained (CG) models play a central and rapidly growing role in science. CG models not only empower researchers to investigate phenomena beyond the scope of atomically detailed simulations, but also to precisely tailor models for specific phenomena. However, in contrast to atomically detailed simulations, which evolve on a potential energy surface, CG simulations should evolve on a free energy surface. Therefore, the forces in CG models should reflect the thermodynamic information that has been eliminated from the CG configuration space. As a consequence of these thermodynamic forces, CG models often demonstrate limited transferability and, moreover, rarely provide an accurate description of both structural and thermodynamic properties. In this talk, I will present a framework that clarifies the origin and impact of these thermodynamic forces. Additionally, I will present computational methods for quantifying these forces and incorporating their effects into CG MD simulations. As time allows, I will demonstrate applications of this framework for liquids, polymers, and interfaces. We gratefully acknowledge the support of the National Science Foundation via CHE 1565631.

  20. Evaluation of SPACE code for simulation of inadvertent opening of spray valve in Shin Kori unit 1

    International Nuclear Information System (INIS)

    Kim, Seyun; Youn, Bumsoo

    2013-01-01

    SPACE code is expected to be applied to the safety analysis for LOCA (Loss of Coolant Accident) and Non-LOCA scenarios. SPACE code solves two-fluid, three-field governing equations and programmed with C++ computer language using object-oriented concepts. To evaluate the analysis capability for the transient phenomena in the actual nuclear power plant, an inadvertent opening of spray valve in startup test phase of Shin Kori unit 1 was simulated with SPACE code. To evaluate the analysis capability for the transient phenomena in the actual nuclear power plant, an inadvertent opening of spray valve in startup test phase of Shin Kori unit 1 was simulated with SPACE code

  1. The international law and the pacific uses of the atomic energy

    International Nuclear Information System (INIS)

    Mora, A.; Gutierrez, I.; Vargas, N.M.

    1992-01-01

    Contains information about: fundamental aspects of atomic energy; International Atomic Energy Agency; pacific uses of nuclear energy at national and international level; regulation for some risky activities in the pacific uses of radioactive materials; United Nations system for the secure use of atomic energy with pacific purposes; nuclear accidents; responsibility as fundamental element of nuclear law. 207 refs

  2. Coherent Microwave-to-Optical Conversion via Six-Wave Mixing in Rydberg Atoms

    Science.gov (United States)

    Han, Jingshan; Vogt, Thibault; Gross, Christian; Jaksch, Dieter; Kiffner, Martin; Li, Wenhui

    2018-03-01

    We present an experimental demonstration of converting a microwave field to an optical field via frequency mixing in a cloud of cold 87Rb atoms, where the microwave field strongly couples to an electric dipole transition between Rydberg states. We show that the conversion allows the phase information of the microwave field to be coherently transferred to the optical field. With the current energy level scheme and experimental geometry, we achieve a photon-conversion efficiency of ˜0.3 % at low microwave intensities and a broad conversion bandwidth of more than 4 MHz. Theoretical simulations agree well with the experimental data, and they indicate that near-unit efficiency is possible in future experiments.

  3. Atomic-Scale Simulation of Electrochemical Processes at Electrode/Water Interfaces under Referenced Bias Potential.

    Science.gov (United States)

    Bouzid, Assil; Pasquarello, Alfredo

    2018-04-19

    Based on constant Fermi-level molecular dynamics and a proper alignment scheme, we perform simulations of the Pt(111)/water interface under variable bias potential referenced to the standard hydrogen electrode (SHE). Our scheme yields a potential of zero charge μ pzc of ∼0.22 eV relative to the SHE and a double layer capacitance C dl of ≃19 μF cm -2 , in excellent agreement with experimental measurements. In addition, we study the structural reorganization of the electrical double layer for bias potentials ranging from -0.92 eV to +0.44 eV and find that O down configurations, which are dominant at potentials above the pzc, reorient to favor H down configurations as the measured potential becomes negative. Our modeling scheme allows one to not only access atomic-scale processes at metal/water interfaces, but also to quantitatively estimate macroscopic electrochemical quantities.

  4. Nanosheet Supported Single-Metal Atom Bifunctional Catalyst for Overall Water Splitting.

    Science.gov (United States)

    Ling, Chongyi; Shi, Li; Ouyang, Yixin; Zeng, Xiao Cheng; Wang, Jinlan

    2017-08-09

    Nanosheet supported single-atom catalysts (SACs) can make full use of metal atoms and yet entail high selectivity and activity, and bifunctional catalysts can enable higher performance while lowering the cost than two separate unifunctional catalysts. Supported single-atom bifunctional catalysts are therefore of great economic interest and scientific importance. Here, on the basis of first-principles computations, we report a design of the first single-atom bifunctional eletrocatalyst, namely, isolated nickel atom supported on β 12 boron monolayer (Ni 1 /β 12 -BM), to achieve overall water splitting. This nanosheet supported SAC exhibits remarkable electrocatalytic performance with the computed overpotential for oxygen/hydrogen evolution reaction being just 0.40/0.06 V. The ab initio molecular dynamics simulation shows that the SAC can survive up to 800 K elevated temperature, while enacting a high energy barrier of 1.68 eV to prevent isolated Ni atoms from clustering. A viable experimental route for the synthesis of Ni 1 /β 12 -BM SAC is demonstrated from computer simulation. The desired nanosheet supported single-atom bifunctional catalysts not only show great potential for achieving overall water splitting but also offer cost-effective opportunities for advancing clean energy technology.

  5. Electrostatic atomization emdash Experiment, theory and industrial applications

    International Nuclear Information System (INIS)

    Okuda, H.; Kelly, A.J.

    1996-01-01

    Experimental and theoretical research has been initiated at the Princeton Plasma Physics Laboratory on the electrostatic atomization process in collaboration with Charged Injection Corporation. The goal of this collaboration is to set up a comprehensive research and development program on the electrostatic atomization at the Princeton Plasma Physics Laboratory so that both institutions can benefit from the collaboration. Experimental, theoretical and numerical simulation approaches are used for this purpose. An experiment consisting of a capillary sprayer combined with a quadrupole mass filter and a charge detector was installed at the Electrostatic Atomization Laboratory to study fundamental properties of the charged droplets such as the distribution of charges with respect to the droplet radius. In addition, a numerical simulation model is used to study interaction of beam electrons with atmospheric pressure water vapor, supporting an effort to develop an electrostatic water mist fire-fighting nozzle. copyright 1996 American Institute of Physics

  6. Accelerating Monte Carlo simulations of photon transport in a voxelized geometry using a massively parallel graphics processing unit

    International Nuclear Information System (INIS)

    Badal, Andreu; Badano, Aldo

    2009-01-01

    Purpose: It is a known fact that Monte Carlo simulations of radiation transport are computationally intensive and may require long computing times. The authors introduce a new paradigm for the acceleration of Monte Carlo simulations: The use of a graphics processing unit (GPU) as the main computing device instead of a central processing unit (CPU). Methods: A GPU-based Monte Carlo code that simulates photon transport in a voxelized geometry with the accurate physics models from PENELOPE has been developed using the CUDA programming model (NVIDIA Corporation, Santa Clara, CA). Results: An outline of the new code and a sample x-ray imaging simulation with an anthropomorphic phantom are presented. A remarkable 27-fold speed up factor was obtained using a GPU compared to a single core CPU. Conclusions: The reported results show that GPUs are currently a good alternative to CPUs for the simulation of radiation transport. Since the performance of GPUs is currently increasing at a faster pace than that of CPUs, the advantages of GPU-based software are likely to be more pronounced in the future.

  7. Accelerating Monte Carlo simulations of photon transport in a voxelized geometry using a massively parallel graphics processing unit

    Energy Technology Data Exchange (ETDEWEB)

    Badal, Andreu; Badano, Aldo [Division of Imaging and Applied Mathematics, OSEL, CDRH, U.S. Food and Drug Administration, Silver Spring, Maryland 20993-0002 (United States)

    2009-11-15

    Purpose: It is a known fact that Monte Carlo simulations of radiation transport are computationally intensive and may require long computing times. The authors introduce a new paradigm for the acceleration of Monte Carlo simulations: The use of a graphics processing unit (GPU) as the main computing device instead of a central processing unit (CPU). Methods: A GPU-based Monte Carlo code that simulates photon transport in a voxelized geometry with the accurate physics models from PENELOPE has been developed using the CUDA programming model (NVIDIA Corporation, Santa Clara, CA). Results: An outline of the new code and a sample x-ray imaging simulation with an anthropomorphic phantom are presented. A remarkable 27-fold speed up factor was obtained using a GPU compared to a single core CPU. Conclusions: The reported results show that GPUs are currently a good alternative to CPUs for the simulation of radiation transport. Since the performance of GPUs is currently increasing at a faster pace than that of CPUs, the advantages of GPU-based software are likely to be more pronounced in the future.

  8. Accelerating Monte Carlo simulations of photon transport in a voxelized geometry using a massively parallel graphics processing unit.

    Science.gov (United States)

    Badal, Andreu; Badano, Aldo

    2009-11-01

    It is a known fact that Monte Carlo simulations of radiation transport are computationally intensive and may require long computing times. The authors introduce a new paradigm for the acceleration of Monte Carlo simulations: The use of a graphics processing unit (GPU) as the main computing device instead of a central processing unit (CPU). A GPU-based Monte Carlo code that simulates photon transport in a voxelized geometry with the accurate physics models from PENELOPE has been developed using the CUDATM programming model (NVIDIA Corporation, Santa Clara, CA). An outline of the new code and a sample x-ray imaging simulation with an anthropomorphic phantom are presented. A remarkable 27-fold speed up factor was obtained using a GPU compared to a single core CPU. The reported results show that GPUs are currently a good alternative to CPUs for the simulation of radiation transport. Since the performance of GPUs is currently increasing at a faster pace than that of CPUs, the advantages of GPU-based software are likely to be more pronounced in the future.

  9. Integration of virtual control units in the total vehicle simulation; Integration virtueller Steuergeraete in die Gesamtfahrzeugsimulation

    Energy Technology Data Exchange (ETDEWEB)

    Soppa, Andreas; Lund, Christoph [Volkswagen AG, Wolfsburg (Germany)

    2012-11-01

    In this article the simulation of information and energetics of vehicles with model-integration of electronic control units (ECU) in a simulation, based on the coupling of physical and control components of the total vehicle are investigated. For that simplified models of ECU's, simulating the functionally of the real ECU's, were used. The integration of virtual EUC's in models of full vehicles makes it possible to simulate the energetics for different driving cycles in a realistic way. By better simulation results an evaluation of physical components and the amount of functions are possible. In the area of the thermal management of vehicles by this analyses and optimizations of functions become possible. This article shows the advantages of embedding virtual ECU's in simulations of full vehicles. (orig.)

  10. Grand Canonical Monte Carlo simulations of hydrogen adsorption on aluminophosphate molecular sieves

    Energy Technology Data Exchange (ETDEWEB)

    Song, Mee Kyung [Bioinformatics and Molecular Design Research Center, B138A, Yonsei Engineering Research Complex, Yonsei University, Seoul 120-749 (Korea); No, Kyoung Tai [Department of Biotechnology, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea)

    2009-03-15

    The hydrogen adsorption simulations were carried for several model AlPOs (VPI-5, AlPO-5, AlPO-11 and AlPO-25) employing the Grand Canonical Monte Carlo (GCMC) simulations at 77 K to investigate the effect of pore size and the pore volume on the hydrogen uptake. The adsorption capacity showed no relationship with the pore size, surface area and micropore volume of AlPOs. However, the adsorption capacity per unit micropore volume increased as the pore size decreases. The heat of adsorption also increased as the pore size decreases. For all model AlPOs, the hydrogen exists homogeneously near the oxygen atoms in the framework. (author)

  11. Atomic size effect on critical cooling rate and glass formation

    International Nuclear Information System (INIS)

    Jalali, Payman; Li Mo

    2005-01-01

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

  12. Reactor control and protection of full scope simulator for Qinshan 300 MW Nuclear Power Unit

    International Nuclear Information System (INIS)

    Zhu Jinping; Sun Jiliang

    1996-01-01

    The control and protection simulation of Qinshan 300 MW Nuclear Power Unit, including the nuclear control, the pressurizer pressure control, the pressurizer level control, the rod control, the reactor shutdown protection and engineered safety feature etc are briefly introduced

  13. Structurally uniform and atomically precise carbon nanostructures

    Science.gov (United States)

    Segawa, Yasutomo; Ito, Hideto; Itami, Kenichiro

    2016-01-01

    Nanometre-sized carbon materials consisting of benzene units oriented in unique geometric patterns, hereafter named nanocarbons, conduct electricity, absorb and emit light, and exhibit interesting magnetic properties. Spherical fullerene C60, cylindrical carbon nanotubes and sheet-like graphene are representative forms of nanocarbons, and theoretical simulations have predicted several exotic 3D nanocarbon structures. At present, synthetic routes to nanocarbons mainly lead to mixtures of molecules with a range of different structures and properties, which cannot be easily separated or refined into pure forms. Some researchers believe that it is impossible to synthesize these materials in a precise manner. Obtaining ‘pure’ nanocarbons is a great challenge in the field of nanocarbon science, and the construction of structurally uniform nanocarbons, ideally as single molecules, is crucial for the development of functional materials in nanotechnology, electronics, optics and biomedical applications. This Review highlights the organic chemistry approach — more specifically, bottom-up construction with atomic precision — that is currently the most promising strategy towards this end.

  14. Dopant atoms as quantum components in silicon nanoscale devices

    Science.gov (United States)

    Zhao, Xiaosong; Han, Weihua; Wang, Hao; Ma, Liuhong; Li, Xiaoming; Zhang, Wang; Yan, Wei; Yang, Fuhua

    2018-06-01

    Recent progress in nanoscale fabrication allows many fundamental studies of the few dopant atoms in various semiconductor nanostructures. Since the size of nanoscale devices has touched the limit of the nature, a single dopant atom may dominate the performance of the device. Besides, the quantum computing considered as a future choice beyond Moore's law also utilizes dopant atoms as functional units. Therefore, the dopant atoms will play a significant role in the future novel nanoscale devices. This review focuses on the study of few dopant atoms as quantum components in silicon nanoscale device. The control of the number of dopant atoms and unique quantum transport characteristics induced by dopant atoms are presented. It can be predicted that the development of nanoelectronics based on dopant atoms will pave the way for new possibilities in quantum electronics. Project supported by National Key R&D Program of China (No. 2016YFA0200503).

  15. The Manhattan Project: Making the Atomic Bomb. 1999 edition.

    Science.gov (United States)

    Gosling, F. G.

    1999-01-01

    "The Manhattan Project: Making the Atomic Bomb" is a short history of the origins and development of the American atomic bomb program during World War II. Beginning with the scientific developments of the pre-war years, the monograph details the role of the United States government in conducting a secret, nationwide enterprise that took science from the laboratory and into combat with an entirely new type of weapon. The monograph concludes with a discussion of the immediate postwar period, the debate over the Atomic Energy Act of 1946, and the founding of the Atomic Energy Commission.

  16. The Manhattan Project: Making the Atomic Bomb. 1999 edition.

    Energy Technology Data Exchange (ETDEWEB)

    Gosling, F.G.

    1999-01-01

    ``The Manhattan Project: Making the Atomic Bomb`` is a short history of the origins and development of the American atomic bomb program during World War II. Beginning with the scientific developments of the pre-war years, the monograph details the role of the United States government in conducting a secret, nationwide enterprise that took science from the laboratory and into combat with an entirely new type of weapon. The monograph concludes with a discussion of the immediate postwar period, the debate over the Atomic Energy Act of 1946, and the founding of the Atomic Energy Commission.

  17. Light-induced gauge fields for ultracold atoms

    Science.gov (United States)

    Goldman, N.; Juzeliūnas, G.; Öhberg, P.; Spielman, I. B.

    2014-12-01

    Gauge fields are central in our modern understanding of physics at all scales. At the highest energy scales known, the microscopic universe is governed by particles interacting with each other through the exchange of gauge bosons. At the largest length scales, our Universe is ruled by gravity, whose gauge structure suggests the existence of a particle—the graviton—that mediates the gravitational force. At the mesoscopic scale, solid-state systems are subjected to gauge fields of different nature: materials can be immersed in external electromagnetic fields, but they can also feature emerging gauge fields in their low-energy description. In this review, we focus on another kind of gauge field: those engineered in systems of ultracold neutral atoms. In these setups, atoms are suitably coupled to laser fields that generate effective gauge potentials in their description. Neutral atoms ‘feeling’ laser-induced gauge potentials can potentially mimic the behavior of an electron gas subjected to a magnetic field, but also, the interaction of elementary particles with non-Abelian gauge fields. Here, we review different realized and proposed techniques for creating gauge potentials—both Abelian and non-Abelian—in atomic systems and discuss their implication in the context of quantum simulation. While most of these setups concern the realization of background and classical gauge potentials, we conclude with more exotic proposals where these synthetic fields might be made dynamical, in view of simulating interacting gauge theories with cold atoms.

  18. Light-induced gauge fields for ultracold atoms

    International Nuclear Information System (INIS)

    Goldman, N; Juzeliūnas, G; Öhberg, P; Spielman, I B

    2014-01-01

    Gauge fields are central in our modern understanding of physics at all scales. At the highest energy scales known, the microscopic universe is governed by particles interacting with each other through the exchange of gauge bosons. At the largest length scales, our Universe is ruled by gravity, whose gauge structure suggests the existence of a particle—the graviton—that mediates the gravitational force. At the mesoscopic scale, solid-state systems are subjected to gauge fields of different nature: materials can be immersed in external electromagnetic fields, but they can also feature emerging gauge fields in their low-energy description. In this review, we focus on another kind of gauge field: those engineered in systems of ultracold neutral atoms. In these setups, atoms are suitably coupled to laser fields that generate effective gauge potentials in their description. Neutral atoms ‘feeling’ laser-induced gauge potentials can potentially mimic the behavior of an electron gas subjected to a magnetic field, but also, the interaction of elementary particles with non-Abelian gauge fields. Here, we review different realized and proposed techniques for creating gauge potentials—both Abelian and non-Abelian—in atomic systems and discuss their implication in the context of quantum simulation. While most of these setups concern the realization of background and classical gauge potentials, we conclude with more exotic proposals where these synthetic fields might be made dynamical, in view of simulating interacting gauge theories with cold atoms. (review article)

  19. Motion simulator with exchangeable unit

    NARCIS (Netherlands)

    Mulder, J.A.; Beukers, A.; Baarspul, M.; Van Tooren, M.J.; De Winter, S.E.E.

    2001-01-01

    A motion simulator provided with a movable housing, preferably carried by a number of length-adjustable legs, in which housing projection means are arranged for visual information supply, while in the housing a control environment of a motion apparatus to be simulated is situated, the control

  20. Atom interferometry with lithium atoms: theoretical analysis and design of an interferometer, applications; Interferometrie atomique avec l'atome de lithium: analyse theorique et construction d'un interferometre, applications

    Energy Technology Data Exchange (ETDEWEB)

    Champenois, C

    1999-12-01

    This thesis is devoted to studies which prepared the construction of an atom Mach-Zehnder interferometer. In such an interferometer, the propagating waves are spatially separated, and the internal state of the atom is not modified. The beam-splitters are diffraction gratings, consisting of standing optical waves near-resonant with an atomic transition. We use the Bloch functions to define the atom wave inside the standing wave grating and thus explain the diffraction process in different cases. We developed a nearly all-analytical model for the propagation of an atom wave inside a Mach-Zehnder interferometer. The contrast of the signal is studied for many cases: phase or amplitude gratings, effects of extra paths, effects of the main mismatches, monochromatic or lightly polychromatic sources. Finally, we discuss three interferometric measurements we think very interesting. The first, the index of refraction of gas for atomic waves, is studied in detail, with numerical simulations. The other measures we propose deal with the electrical properties of lithium. We discuss the ultimate limit for the measure of the static electric polarizability of lithium by atomic interferometry. Then, we discuss how one could measure the possible charge of the lithium atom. We conclude that an optically cooled and collimated atom beam would improve precision. (author)

  1. Nuclear development in the United States

    International Nuclear Information System (INIS)

    Brewer, S.

    1983-01-01

    The history of the nuclear development in the United States has been one of international cooperation relations so far. The United States is to offer the technical information on atomic energy utilization to foreign countries in exchange for the guarantee that they never attempt to have or develop nuclear weapons. Actually, the United States has supplied the technologies on nuclear fuel cycle and other related fields to enable other countries to achieve economical and social progress. The Department of Energy clarified the public promise of the United States regarding the idea of international energy community. The ratio of nuclear power generation to total electric power supply in the United States exceeded 12%, and will exceed 20% by 1990. Since 1978, new nuclear power station has not been ordered, and some of the contracted power stations were canceled. The atomic energy industry in the United States prospered at the beginning of 1970s, but lost the spirit now, mainly due to the institutional problems rather than the technical ones. As the policy of the government to eliminate the obstacles, the improvement of the procedure for the permission and approval, the establishment of waste disposal capability, the verification of fast breeder reactor technology and the promotion of commercial fuel reprocessing were proposed. The re-establishment of the United States as the reliable supplier of atomic energy service is the final aim. (Kako, I.)

  2. Simulating Groundwater Dynamics across the Contiguous United States Using MODFLOW-OWHM

    Science.gov (United States)

    Alattar, M.; Troy, T. J.; Russo, T. A.

    2017-12-01

    Groundwater is a critical water resource for irrigation, industry, and domestic water supply. Because of the importance of groundwater, especially for agriculture water supply, many regional studies have been implemented to understand groundwater dynamics, to protect groundwater resources, and to support more efficient management of surface and groundwater supplies to meet the water demands. While these regional studies provide invaluable insights into local problems, it is difficult to understand the state of America's water supplies holistically to understand how irrigation, pumping, and climate determine groundwater availability. To fill this gap, we use MODFLOW-OWHM to simulate and analyze groundwater flow across the United States from 1950 through 2010 at a monthly resolution. The model estimates the irrigation demand by crop type, pumping rates from groundwater wells, and groundwater availability and water levels. This allows us to analyze the impact of crop choices and on groundwater pumping as well as surface water withdrawals. The model is calibrated and validated across the contiguous United States with parameter sensitivity analysis. Because of the study region size, climate conditions vary temporally and spatially based on the mean climate and phenomena such as El Niño and La Niña. We do model experiments to analyze how this climate variability can affect recharge and water table depths and how irrigated crop choices impact surface and ground water sustainability. These model simulations have the potential to inform water resources management at a range of spatial scales.

  3. Simulation Analysis as a Way to Assess the Performance of Important Unit Root and Change in Persistence Tests

    DEFF Research Database (Denmark)

    Fernández, Raúl O.; Vera-Valdés, J. Eduardo

    2013-01-01

    This chapter shows a way to, using simulation analysis, assess the performance of some of the most popular unit root and change in persistence tests. The authors do this by means of Monte Carlo simulations. The findings suggest that these tests show a lower than expected performance when dealing ...

  4. A new approach to entangling neutral atoms.

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Jongmin [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Martin, Michael J. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Jau, Yuan-Yu [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Deutsch, Ivan H. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Biedermann, Grant W. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2016-11-01

    Our team has developed a new approach to entangling neutral atoms with a Rydberg-dressed interaction. Entangling neutral atoms is an essential key of quantum technologies such as quantum computation, many-body quantum simulation, and high-precision atomic sensors . The demonstrated Rydberg-dressed protocol involves adiabatically imposing a light shift on the ground state by coupling an excited Rydberg state with a tuned laser field. Using this technique, we have demonstrated a strong and tunable dipole - dipole interaction between two individually trapped atoms with energy shifts of order 1 MHz, which has been challenging to achieve in other protocols . During this program, we experimentally demonstrated Bell-state entanglement and the isomorphism to the Jaynes - Cumming model of a Rydberg-dressed two-atom system. Our theoretical calculations of a CPHASE quantum logic gate and arbitrary Dicke state quantum control in this system encourage further work.

  5. Nonlinear dynamic simulation of optimal depletion of crude oil in the lower 48 United States

    International Nuclear Information System (INIS)

    Ruth, M.; Cleveland, C.J.

    1993-01-01

    This study combines the economic theory of optimal resource use with econometric estimates of demand and supply parameters to develop a nonlinear dynamic model of crude oil exploration, development, and production in the lower 48 United States. The model is simulated with the graphical programming language STELLA, for the years 1985 to 2020. The procedure encourages use of economic theory and econometrics in combination with nonlinear dynamic simulation to enhance our understanding of complex interactions present in models of optimal resource use. (author)

  6. Ab initio study of symmetrical tilt grain boundaries in bcc Fe: structural units, magnetic moments, interfacial bonding, local energy and local stress

    International Nuclear Information System (INIS)

    Bhattacharya, Somesh Kr; Tanaka, Shingo; Kohyama, Masanori; Shiihara, Yoshinori

    2013-01-01

    We present first-principle calculations on symmetric tilt grain boundaries (GBs) in bcc Fe. Using density functional theory (DFT), we studied the structural, electronic and magnetic properties of Σ3(111) and Σ11(332) GBs formed by rotation around the [110] axis. The optimized structures, GB energies and GB excess free volumes are consistent with previous DFT and classical simulation studies. The GB configurations can be interpreted by the structural unit model as given by Nakashima and Takeuchi (2000 ISIJ 86 357). Both the GBs are composed of similar structural units of three- and five-membered rings with different densities at the interface according to the rotation angle. The interface atoms with larger atomic volumes reveal higher magnetic moments than the bulk value, while the interface atoms with shorter bond lengths have reduced magnetic moments in each GB. The charge density and local density of states reveal that the interface bonds with short bond lengths have more covalent nature, where minority-spin electrons play a dominant role as the typical nature of ferromagnetic Fe. In order to understand the structural stability of these GBs, we calculated the local energy and local stress for each atomic region using the scheme of Shiihara et al (2010 Phys. Rev. B 81 075441). In each GB, the interface atoms with larger atomic volumes and enhanced magnetic moments reveal larger local energy increase and tensile stress. The interface atoms constituting more covalent-like bonds with reduced magnetic moments have lower local energy increase, contributing to the stabilization, while compressive stress is generated at these atoms. The relative stability between the two GBs can be understood by the local energies at the structural units. The local energy and local stress analysis is a powerful tool to investigate the structural properties of GBs based on the behavior of valence electrons. (paper)

  7. High-resolution, regional-scale crop yield simulations for the Southwestern United States

    Science.gov (United States)

    Stack, D. H.; Kafatos, M.; Medvigy, D.; El-Askary, H. M.; Hatzopoulos, N.; Kim, J.; Kim, S.; Prasad, A. K.; Tremback, C.; Walko, R. L.; Asrar, G. R.

    2012-12-01

    Over the past few decades, there have been many process-based crop models developed with the goal of better understanding the impacts of climate, soils, and management decisions on crop yields. These models simulate the growth and development of crops in response to environmental drivers. Traditionally, process-based crop models have been run at the individual farm level for yield optimization and management scenario testing. Few previous studies have used these models over broader geographic regions, largely due to the lack of gridded high-resolution meteorological and soil datasets required as inputs for these data intensive process-based models. In particular, assessment of regional-scale yield variability due to climate change requires high-resolution, regional-scale, climate projections, and such projections have been unavailable until recently. The goal of this study was to create a framework for extending the Agricultural Production Systems sIMulator (APSIM) crop model for use at regional scales and analyze spatial and temporal yield changes in the Southwestern United States (CA, AZ, and NV). Using the scripting language Python, an automated pipeline was developed to link Regional Climate Model (RCM) output with the APSIM crop model, thus creating a one-way nested modeling framework. This framework was used to combine climate, soil, land use, and agricultural management datasets in order to better understand the relationship between climate variability and crop yield at the regional-scale. Three different RCMs were used to drive APSIM: OLAM, RAMS, and WRF. Preliminary results suggest that, depending on the model inputs, there is some variability between simulated RCM driven maize yields and historical yields obtained from the United States Department of Agriculture (USDA). Furthermore, these simulations showed strong non-linear correlations between yield and meteorological drivers, with critical threshold values for some of the inputs (e.g. minimum and

  8. Zeeman effect on disalignment of excited atoms by radiation re-absorption: neon 2p2 atoms in a discharge plasma

    International Nuclear Information System (INIS)

    Deguchi, K; Imagawa, T; Shikama, T; Hasuo, M

    2009-01-01

    We have measured the relaxation rate of alignment of neon atoms in a 2p 2 (in Paschen notation) level, which were excited by a linearly polarized laser pulse in a glow discharge plasma at 77 K, in a magnetic field of up to 3 T in the Voigt configuration. The relaxation rate decreased with an increase in the magnetic field strength of up to 0.5 T and showed no magnetic field dependence above 0.5 T. We developed a Monte Carlo simulation method to calculate alignment relaxation, or disalignment, by radiation re-absorption of atomic resonance lines in a magnetic field. The simulated result was found to be consistent with the observed magnetic field dependence. We analysed the results of the simulation from a point of competition between the Zeeman splitting and the Doppler broadening of the transition lines from the 2p 2 level.

  9. Data collection on the unit control room simulator as a method of operator reliability analysis

    International Nuclear Information System (INIS)

    Holy, J.

    1998-01-01

    The report consists of the following chapters: (1) Probabilistic assessment of nuclear power plant operation safety and human factor reliability analysis; (2) Simulators and simulations as human reliability analysis tools; (3) DOE project for using the collection and analysis of data from the unit control room simulator in human factor reliability analysis at the Paks nuclear power plant; (4) General requirements for the organization of the simulator data collection project; (5) Full-scale simulator at the Nuclear Power Plants Research Institute in Trnava, Slovakia, used as a training means for operators of the Dukovany NPP; (6) Assessment of the feasibility of quantification of important human actions modelled within a PSA study by employing simulator data analysis; (7) Assessment of the feasibility of using the various exercise topics for the quantification of the PSA model; (8) Assessment of the feasibility of employing the simulator in the analysis of the individual factors affecting the operator's activity; and (9) Examples of application of statistical methods in the analysis of the human reliability factor. (P.A.)

  10. IAEA A+M Unit Activities

    International Nuclear Information System (INIS)

    Braams, B. J.; Chung, H.-K.; Sheikh, K.

    2011-01-01

    Research on fusion energy devices requires a large amount of data for atomic, molecular and plasma-surface interactions. As current machines are updated and future machines are designed, data for a variety of different materials for a wide range of plasma parameters arise. The Atomic and Molecular (A+M) Data Unit of the International Atomic Energy Agency works to coordinate efforts to establish databases for this fusion research effort. Current activities for database development include a number of Coordinated Research Projects (CRP), Technical Meetings, Consultant Meetings and a number of collaborations. These activities generate significant new data in support of fusion research. These data are published in journals as well as IAEA publications and are included in numerical databases ALADDIN accessible by all fusion researchers. Historically a number of institutions have contributed to development of such databases and continue to participate in a Data Centre Network, supported by the A+M Unit. Members of this network maintain individual databases, many of which can be searched using the GENIE search engine. The A+M Unit host the OPEN-ADAS system that allows access to most of the numerical data stored within the ADAS system. An effort on development of an XML schema for data exchange among the databases is underway. Many numerical data for specific processes in fusion relevant materials are not available. In many cases computer codes exist with the capability of generating such data as needed. An informal network of institutions with such capabilities is in the process of formation to provide a means quickly generating such data. The A+M Unit maintains on-line code capabilities to generate atomic and molecular data and serves as an access point to LANL atomic physics codes and FLYCHK, Non-LTE kinetics codes at NIST. Currently, a wiki-style knowledge base is under the development. It will host a wealth of information on atomic, molecular, plasma-surface data for

  11. Simulated mixed absorbers and effective atomic numbers for γ ...

    Indian Academy of Sciences (India)

    The total -ray interaction crosss-sections on mixed absorbers were determined at 662 keV with a view to study the effective atomic numbers for -ray absorption under narrow beam good geometry set-up. The measurements were taken for the combination of metallic absorbers like aluminium, copper, lead and mercury ...

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

    International Nuclear Information System (INIS)

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

    1975-01-01

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

  13. Improved simulation design factors for unconventional crude vacuum units : cracked gas make and stripping section performance

    Energy Technology Data Exchange (ETDEWEB)

    Remesat, D. [Koch-Glitsch Canada LP, Calgary, AB (Canada)

    2008-10-15

    Operating data for unconventional heavy oil vacuum crude units were reviewed in order to optimize the design of vacuum columns. Operational data from heavy crude vacuum units operating with stripping and velocity were used to investigate the application of a proven vacuum distillation tower simulation topology designed for use with heavy oil and bitumen upgrader feeds. Design factors included a characterization of the crude oils or bitumens processed in the facility; the selection of thermodynamic models; and the non-equilibrium simulation topology. Amounts of generated cracked gas were calculated, and entrainment and stripping section performance was evaluated. Heater designs for ensuring the even distribution of heat flux were discussed. Data sets from vacuum units processing crude oils demonstrated that the amount of offgas flow increased as the transfer line temperature increased. The resulting instability caused increased coke generation and light hydrocarbon formation. Results also indicated that overhead vacuum ejector design and size as well as heat transfer capabilities of quench and pumparound zones must be considered when designing vacuum column units. Steam stripping lowered hydrocarbon partial pressure to allow materials to boil at lower temperatures. It was concluded that setting appropriate entrainment values will ensure the accuracy of sensitivity analyses for transfer line designs, inlet feed devices, and wash bed configurations. 9 refs., figs.

  14. Interactive Web-based Visualization of Atomic Position-time Series Data

    Science.gov (United States)

    Thapa, S.; Karki, B. B.

    2017-12-01

    Extracting and interpreting the information contained in large sets of time-varying three dimensional positional data for the constituent atoms of simulated material is a challenging task. We have recently implemented a web-based visualization system to analyze the position-time series data extracted from the local or remote hosts. It involves a pre-processing step for data reduction, which involves skipping uninteresting parts of the data uniformly (at full atomic configuration level) or non-uniformly (at atomic species level or individual atom level). Atomic configuration snapshot is rendered using the ball-stick representation and can be animated by rendering successive configurations. The entire atomic dynamics can be captured as the trajectories by rendering the atomic positions at all time steps together as points. The trajectories can be manipulated at both species and atomic levels so that we can focus on one or more trajectories of interest, and can be also superimposed with the instantaneous atomic structure. The implementation was done using WebGL and Three.js for graphical rendering, HTML5 and Javascript for GUI, and Elasticsearch and JSON for data storage and retrieval within the Grails Framework. We have applied our visualization system to the simulation datatsets for proton-bearing forsterite (Mg2SiO4) - an abundant mineral of Earths upper mantle. Visualization reveals that protons (hydrogen ions) incorporated as interstitials are much more mobile than protons substituting the host Mg and Si cation sites. The proton diffusion appears to be anisotropic with high mobility along the x-direction, showing limited discrete jumps in other two directions.

  15. Permutation-invariant distance between atomic configurations

    Science.gov (United States)

    Ferré, Grégoire; Maillet, Jean-Bernard; Stoltz, Gabriel

    2015-09-01

    We present a permutation-invariant distance between atomic configurations, defined through a functional representation of atomic positions. This distance enables us to directly compare different atomic environments with an arbitrary number of particles, without going through a space of reduced dimensionality (i.e., fingerprints) as an intermediate step. Moreover, this distance is naturally invariant through permutations of atoms, avoiding the time consuming associated minimization required by other common criteria (like the root mean square distance). Finally, the invariance through global rotations is accounted for by a minimization procedure in the space of rotations solved by Monte Carlo simulated annealing. A formal framework is also introduced, showing that the distance we propose verifies the property of a metric on the space of atomic configurations. Two examples of applications are proposed. The first one consists in evaluating faithfulness of some fingerprints (or descriptors), i.e., their capacity to represent the structural information of a configuration. The second application concerns structural analysis, where our distance proves to be efficient in discriminating different local structures and even classifying their degree of similarity.

  16. Permutation-invariant distance between atomic configurations

    International Nuclear Information System (INIS)

    Ferré, Grégoire; Maillet, Jean-Bernard; Stoltz, Gabriel

    2015-01-01

    We present a permutation-invariant distance between atomic configurations, defined through a functional representation of atomic positions. This distance enables us to directly compare different atomic environments with an arbitrary number of particles, without going through a space of reduced dimensionality (i.e., fingerprints) as an intermediate step. Moreover, this distance is naturally invariant through permutations of atoms, avoiding the time consuming associated minimization required by other common criteria (like the root mean square distance). Finally, the invariance through global rotations is accounted for by a minimization procedure in the space of rotations solved by Monte Carlo simulated annealing. A formal framework is also introduced, showing that the distance we propose verifies the property of a metric on the space of atomic configurations. Two examples of applications are proposed. The first one consists in evaluating faithfulness of some fingerprints (or descriptors), i.e., their capacity to represent the structural information of a configuration. The second application concerns structural analysis, where our distance proves to be efficient in discriminating different local structures and even classifying their degree of similarity

  17. Self-learning kinetic Monte Carlo simulations of Al diffusion in Mg

    International Nuclear Information System (INIS)

    Nandipati, Giridhar; Govind, Niranjan; Andersen, Amity; Rohatgi, Aashish

    2016-01-01

    Vacancy-mediated diffusion of an Al atom in the pure Mg matrix is studied using the atomistic, on-lattice self-learning kinetic Monte Carlo (SLKMC) method. Activation barriers for vacancy-Mg and vacancy-Al atom exchange processes are calculated on the fly using the climbing image nudged-elastic-band method and binary Mg–Al modified embedded-atom method interatomic potential. Diffusivities of an Al atom obtained from SLKMC simulations show the same behavior as observed in experimental and theoretical studies available in the literature; that is, an Al atom diffuses faster within the basal plane than along the c-axis. Although the effective activation barriers for an Al atom diffusion from SLKMC simulations are close to experimental and theoretical values, the effective prefactors are lower than those obtained from experiments. We present all the possible vacancy-Mg and vacancy-Al atom exchange processes and their activation barriers identified in SLKMC simulations. A simple mapping scheme to map an HCP lattice onto a simple cubic lattice is described, which enables simulation of the HCP lattice using the on-lattice framework. We also present the pattern recognition scheme which is used in SLKMC simulations to identify the local Al atom configuration around a vacancy. (paper)

  18. A molecular fragment cheminformatics roadmap for mesoscopic simulation.

    Science.gov (United States)

    Truszkowski, Andreas; Daniel, Mirco; Kuhn, Hubert; Neumann, Stefan; Steinbeck, Christoph; Zielesny, Achim; Epple, Matthias

    2014-12-01

    Mesoscopic simulation studies the structure, dynamics and properties of large molecular ensembles with millions of atoms: Its basic interacting units (beads) are no longer the nuclei and electrons of quantum chemical ab-initio calculations or the atom types of molecular mechanics but molecular fragments, molecules or even larger molecular entities. For its simulation setup and output a mesoscopic simulation kernel software uses abstract matrix (array) representations for bead topology and connectivity. Therefore a pure kernel-based mesoscopic simulation task is a tedious, time-consuming and error-prone venture that limits its practical use and application. A consequent cheminformatics approach tackles these problems and provides solutions for a considerably enhanced accessibility. This study aims at outlining a complete cheminformatics roadmap that frames a mesoscopic Molecular Fragment Dynamics (MFD) simulation kernel to allow its efficient use and practical application. The molecular fragment cheminformatics roadmap consists of four consecutive building blocks: An adequate fragment structure representation (1), defined operations on these fragment structures (2), the description of compartments with defined compositions and structural alignments (3), and the graphical setup and analysis of a whole simulation box (4). The basis of the cheminformatics approach (i.e. building block 1) is a SMILES-like line notation (denoted f SMILES) with connected molecular fragments to represent a molecular structure. The f SMILES notation and the following concepts and methods for building blocks 2-4 are outlined with examples and practical usage scenarios. It is shown that the requirements of the roadmap may be partly covered by already existing open-source cheminformatics software. Mesoscopic simulation techniques like MFD may be considerably alleviated and broadened for practical use with a consequent cheminformatics layer that successfully tackles its setup subtleties and

  19. Report on atomic structure research 1961-1990

    International Nuclear Information System (INIS)

    Fawcett, B.C.

    1990-07-01

    This report documents the atomic-structure research carried out during the period 1961-90. The contributions are in two main areas. The first comprises original line classifications of spectra of highly ionized atoms including identifications of a major proportion of newly observed lines in the solar far ultraviolet and soft X-ray spectrum. The second consists of theoretical calculations of atomic data such as oscillator strengths, wavelengths, energy levels and their composition. These were calculated with advanced atomic-structure codes and cover most solar abundant ions. A new method was applied to collision calculations. Research in this field, presently conducted at Rutherford Appleton Laboratory (RAL), was initiated in the United Kingdom Atomic Energy Authority (UKAEA) at Harwell in 1960. It continued under the UKAEA at Culham Laboratory in 1962 and until 1986 when staff were taken over by Science and Engineering Research Council (SERC) and later transferred to RAL in 1981. (author)

  20. An accurate conservative level set/ghost fluid method for simulating turbulent atomization

    International Nuclear Information System (INIS)

    Desjardins, Olivier; Moureau, Vincent; Pitsch, Heinz

    2008-01-01

    This paper presents a novel methodology for simulating incompressible two-phase flows by combining an improved version of the conservative level set technique introduced in [E. Olsson, G. Kreiss, A conservative level set method for two phase flow, J. Comput. Phys. 210 (2005) 225-246] with a ghost fluid approach. By employing a hyperbolic tangent level set function that is transported and re-initialized using fully conservative numerical schemes, mass conservation issues that are known to affect level set methods are greatly reduced. In order to improve the accuracy of the conservative level set method, high order numerical schemes are used. The overall robustness of the numerical approach is increased by computing the interface normals from a signed distance function reconstructed from the hyperbolic tangent level set by a fast marching method. The convergence of the curvature calculation is ensured by using a least squares reconstruction. The ghost fluid technique provides a way of handling the interfacial forces and large density jumps associated with two-phase flows with good accuracy, while avoiding artificial spreading of the interface. Since the proposed approach relies on partial differential equations, its implementation is straightforward in all coordinate systems, and it benefits from high parallel efficiency. The robustness and efficiency of the approach is further improved by using implicit schemes for the interface transport and re-initialization equations, as well as for the momentum solver. The performance of the method is assessed through both classical level set transport tests and simple two-phase flow examples including topology changes. It is then applied to simulate turbulent atomization of a liquid Diesel jet at Re=3000. The conservation errors associated with the accurate conservative level set technique are shown to remain small even for this complex case

  1. Comparison of numerical simulations to experiments for atomization in a jet nebulizer.

    Science.gov (United States)

    Lelong, Nicolas; Vecellio, Laurent; Sommer de Gélicourt, Yann; Tanguy, Christian; Diot, Patrice; Junqua-Moullet, Alexandra

    2013-01-01

    The development of jet nebulizers for medical purposes is an important challenge of aerosol therapy. The performance of a nebulizer is characterized by its output rate of droplets with a diameter under 5 µm. However the optimization of this parameter through experiments has reached a plateau. The purpose of this study is to design a numerical model simulating the nebulization process and to compare it with experimental data. Such a model could provide a better understanding of the atomization process and the parameters influencing the nebulizer output. A model based on the Updraft nebulizer (Hudson) was designed with ANSYS Workbench. Boundary conditions were set with experimental data then transient 3D calculations were run on a 4 µm mesh with ANSYS Fluent. Two air flow rate (2 L/min and 8 L/min, limits of the operating range) were considered to account for different turbulence regimes. Numerical and experimental results were compared according to phenomenology and droplet size. The behavior of the liquid was compared to images acquired through shadowgraphy with a CCD Camera. Three experimental methods, laser diffractometry, phase Doppler anemometry (PDA) and shadowgraphy were used to characterize the droplet size distributions. Camera images showed similar patterns as numerical results. Droplet sizes obtained numerically are overestimated in relation to PDA and diffractometry, which only consider spherical droplets. However, at both flow rates, size distributions extracted from numerical image processing were similar to distributions obtained from shadowgraphy image processing. The simulation then provides a good understanding and prediction of the phenomena involved in the fragmentation of droplets over 10 µm. The laws of dynamics apply to droplets down to 1 µm, so we can assume the continuity of the distribution and extrapolate the results for droplets between 1 and 10 µm. So, this model could help predicting nebulizer output with defined geometrical and

  2. Comparison of numerical simulations to experiments for atomization in a jet nebulizer.

    Directory of Open Access Journals (Sweden)

    Nicolas Lelong

    Full Text Available The development of jet nebulizers for medical purposes is an important challenge of aerosol therapy. The performance of a nebulizer is characterized by its output rate of droplets with a diameter under 5 µm. However the optimization of this parameter through experiments has reached a plateau. The purpose of this study is to design a numerical model simulating the nebulization process and to compare it with experimental data. Such a model could provide a better understanding of the atomization process and the parameters influencing the nebulizer output. A model based on the Updraft nebulizer (Hudson was designed with ANSYS Workbench. Boundary conditions were set with experimental data then transient 3D calculations were run on a 4 µm mesh with ANSYS Fluent. Two air flow rate (2 L/min and 8 L/min, limits of the operating range were considered to account for different turbulence regimes. Numerical and experimental results were compared according to phenomenology and droplet size. The behavior of the liquid was compared to images acquired through shadowgraphy with a CCD Camera. Three experimental methods, laser diffractometry, phase Doppler anemometry (PDA and shadowgraphy were used to characterize the droplet size distributions. Camera images showed similar patterns as numerical results. Droplet sizes obtained numerically are overestimated in relation to PDA and diffractometry, which only consider spherical droplets. However, at both flow rates, size distributions extracted from numerical image processing were similar to distributions obtained from shadowgraphy image processing. The simulation then provides a good understanding and prediction of the phenomena involved in the fragmentation of droplets over 10 µm. The laws of dynamics apply to droplets down to 1 µm, so we can assume the continuity of the distribution and extrapolate the results for droplets between 1 and 10 µm. So, this model could help predicting nebulizer output with defined

  3. Sensitivity of simulated maize crop yields to regional climate in the Southwestern United States

    Science.gov (United States)

    Kim, S.; Myoung, B.; Stack, D.; Kim, J.; Hatzopoulos, N.; Kafatos, M.

    2013-12-01

    The sensitivity of maize yield to the regional climate in the Southwestern United States (SW US) has been investigated by using a crop-yield simulation model (APSIM) in conjunction with meteorological forcings (daily minimum and maximum temperature, precipitation, and radiation) from the North American Regional Reanalysis (NARR) dataset. The primary focus of this study is to look at the effects of interannual variations of atmospheric components on the crop productivity in the SW US over the 21-year period (1991 to 2011). First of all, characteristics and performance of APSIM was examined by comparing simulated maize yields with observed yields from United States Department of Agriculture (USDA) and the leaf-area index (LAI) from MODIS satellite data. Comparisons of the simulated maize yield with the available observations show that the crop model can reasonably reproduce observed maize yields. Sensitivity tests were performed to assess the relative contribution of each climate driver to regional crop yield. Sensitivity experiments show that potential crop production responds nonlinearly to climate drivers and the yield sensitivity varied among geographical locations depending on their mean climates. Lastly, a detailed analysis of both the spatial and temporal variations of each climate driver in the regions where maize is actually grown in three states (CA, AZ, and NV) in the SW US was performed.

  4. Ab initio simulation of amorphous silicon

    International Nuclear Information System (INIS)

    Cooper, N.C.; McKenzie, D.R.; Goringe, C.M.

    1999-01-01

    Full text: A first-principles Car-Parrinello molecular dynamics simulation of amorphous silicon is presented. Density Functional Theory is used to describe the forces between the atoms in a 64 atom supercell which is periodically repeated throughout space in order to generate an infinite network of atoms (a good approximation to a real solid). A quench from the liquid phase is used to achieve a quenched amorphous structure, which is subjected to an annealing cycle to improve its stability. The final, annealed network is in better agreement with experiment than any previous simulation of amorphous silicon. Significantly, the predicted average first-coordination numbers of 3.56 and 3.84 for the quenched and annealed structures from this simulation agree very closely with the experimental values of 3.55 and 3.90 respectively, whereas all previous simulations yielded first coordination numbers greater than 4. This improved agreement in coordination numbers is important because it supports the experimental finding that dangling bonds (which are associated with under-coordinated atoms) are more prevalent than floating bonds (the strained, longer bond of a five coordinate atom) in pure amorphous silicon. Finally, the effect of adding hydrogen to amorphous silicon was investigated by specifically placing hydrogen atoms at the likely defect sites. After a structural relaxation to optimise the positions of these hydrogen atoms, the localised electronic states associated with these defects are absent. Thus hydrogen is responsible for removing these defect states (which are able to trap carriers) from the edge of the band gap of the amorphous silicon. These results confirm the widely held ideas about the effect of hydrogen in producing remarkable improvements in the electronic properties of amorphous silicon

  5. The Development and Comparison of Molecular Dynamics Simulation and Monte Carlo Simulation

    Science.gov (United States)

    Chen, Jundong

    2018-03-01

    Molecular dynamics is an integrated technology that combines physics, mathematics and chemistry. Molecular dynamics method is a computer simulation experimental method, which is a powerful tool for studying condensed matter system. This technique not only can get the trajectory of the atom, but can also observe the microscopic details of the atomic motion. By studying the numerical integration algorithm in molecular dynamics simulation, we can not only analyze the microstructure, the motion of particles and the image of macroscopic relationship between them and the material, but can also study the relationship between the interaction and the macroscopic properties more conveniently. The Monte Carlo Simulation, similar to the molecular dynamics, is a tool for studying the micro-molecular and particle nature. In this paper, the theoretical background of computer numerical simulation is introduced, and the specific methods of numerical integration are summarized, including Verlet method, Leap-frog method and Velocity Verlet method. At the same time, the method and principle of Monte Carlo Simulation are introduced. Finally, similarities and differences of Monte Carlo Simulation and the molecular dynamics simulation are discussed.

  6. Computer simulation of liquid cesium using embedded atom model

    International Nuclear Information System (INIS)

    Belashchenko, D K; Nikitin, N Yu

    2008-01-01

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

  7. Databases and coordinated research projects at the IAEA on atomic processes in plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Braams, Bastiaan J.; Chung, Hyun-Kyung [Nuclear Data Section, NAPC Division, International Atomic Energy Agency P. O. Box 100, Vienna International Centre, AT-1400 Vienna (Austria)

    2012-05-25

    The Atomic and Molecular Data Unit at the IAEA works with a network of national data centres to encourage and coordinate production and dissemination of fundamental data for atomic, molecular and plasma-material interaction (A+M/PMI) processes that are relevant to the realization of fusion energy. The Unit maintains numerical and bibliographical databases and has started a Wiki-style knowledge base. The Unit also contributes to A+M database interface standards and provides a search engine that offers a common interface to multiple numerical A+M/PMI databases. Coordinated Research Projects (CRPs) bring together fusion energy researchers and atomic, molecular and surface physicists for joint work towards the development of new data and new methods. The databases and current CRPs on A+M/PMI processes are briefly described here.

  8. Databases and coordinated research projects at the IAEA on atomic processes in plasmas

    Science.gov (United States)

    Braams, Bastiaan J.; Chung, Hyun-Kyung

    2012-05-01

    The Atomic and Molecular Data Unit at the IAEA works with a network of national data centres to encourage and coordinate production and dissemination of fundamental data for atomic, molecular and plasma-material interaction (A+M/PMI) processes that are relevant to the realization of fusion energy. The Unit maintains numerical and bibliographical databases and has started a Wiki-style knowledge base. The Unit also contributes to A+M database interface standards and provides a search engine that offers a common interface to multiple numerical A+M/PMI databases. Coordinated Research Projects (CRPs) bring together fusion energy researchers and atomic, molecular and surface physicists for joint work towards the development of new data and new methods. The databases and current CRPs on A+M/PMI processes are briefly described here.

  9. Databases and coordinated research projects at the IAEA on atomic processes in plasmas

    International Nuclear Information System (INIS)

    Braams, Bastiaan J.; Chung, Hyun-Kyung

    2012-01-01

    The Atomic and Molecular Data Unit at the IAEA works with a network of national data centres to encourage and coordinate production and dissemination of fundamental data for atomic, molecular and plasma-material interaction (A+M/PMI) processes that are relevant to the realization of fusion energy. The Unit maintains numerical and bibliographical databases and has started a Wiki-style knowledge base. The Unit also contributes to A+M database interface standards and provides a search engine that offers a common interface to multiple numerical A+M/PMI databases. Coordinated Research Projects (CRPs) bring together fusion energy researchers and atomic, molecular and surface physicists for joint work towards the development of new data and new methods. The databases and current CRPs on A+M/PMI processes are briefly described here.

  10. Digging into Lipid Membrane Permeation for Cardiac Ion Channel Blocker d-Sotalol with All-Atom Simulations.

    Science.gov (United States)

    DeMarco, Kevin R; Bekker, Slava; Clancy, Colleen E; Noskov, Sergei Y; Vorobyov, Igor

    2018-01-01

    Interactions of drug molecules with lipid membranes play crucial role in their accessibility of cellular targets and can be an important predictor of their therapeutic and safety profiles. Very little is known about spatial localization of various drugs in the lipid bilayers, their active form (ionization state) or translocation rates and therefore potency to bind to different sites in membrane proteins. All-atom molecular simulations may help to map drug partitioning kinetics and thermodynamics, thus providing in-depth assessment of drug lipophilicity. As a proof of principle, we evaluated extensively lipid membrane partitioning of d-sotalol, well-known blocker of a cardiac potassium channel K v 11.1 encoded by the hERG gene, with reported substantial proclivity for arrhythmogenesis. We developed the positively charged (cationic) and neutral d-sotalol models, compatible with the biomolecular CHARMM force field, and subjected them to all-atom molecular dynamics (MD) simulations of drug partitioning through hydrated lipid membranes, aiming to elucidate thermodynamics and kinetics of their translocation and thus putative propensities for hydrophobic and aqueous hERG access. We found that only a neutral form of d-sotalol accumulates in the membrane interior and can move across the bilayer within millisecond time scale, and can be relevant to a lipophilic channel access. The computed water-membrane partitioning coefficient for this form is in good agreement with experiment. There is a large energetic barrier for a cationic form of the drug, dominant in water, to cross the membrane, resulting in slow membrane translocation kinetics. However, this form of the drug can be important for an aqueous access pathway through the intracellular gate of hERG. This route will likely occur after a neutral form of a drug crosses the membrane and subsequently re-protonates. Our study serves to demonstrate a first step toward a framework for multi-scale in silico safety pharmacology

  11. Digging into Lipid Membrane Permeation for Cardiac Ion Channel Blocker d-Sotalol with All-Atom Simulations

    Directory of Open Access Journals (Sweden)

    Kevin R. DeMarco

    2018-02-01

    Full Text Available Interactions of drug molecules with lipid membranes play crucial role in their accessibility of cellular targets and can be an important predictor of their therapeutic and safety profiles. Very little is known about spatial localization of various drugs in the lipid bilayers, their active form (ionization state or translocation rates and therefore potency to bind to different sites in membrane proteins. All-atom molecular simulations may help to map drug partitioning kinetics and thermodynamics, thus providing in-depth assessment of drug lipophilicity. As a proof of principle, we evaluated extensively lipid membrane partitioning of d-sotalol, well-known blocker of a cardiac potassium channel Kv11.1 encoded by the hERG gene, with reported substantial proclivity for arrhythmogenesis. We developed the positively charged (cationic and neutral d-sotalol models, compatible with the biomolecular CHARMM force field, and subjected them to all-atom molecular dynamics (MD simulations of drug partitioning through hydrated lipid membranes, aiming to elucidate thermodynamics and kinetics of their translocation and thus putative propensities for hydrophobic and aqueous hERG access. We found that only a neutral form of d-sotalol accumulates in the membrane interior and can move across the bilayer within millisecond time scale, and can be relevant to a lipophilic channel access. The computed water-membrane partitioning coefficient for this form is in good agreement with experiment. There is a large energetic barrier for a cationic form of the drug, dominant in water, to cross the membrane, resulting in slow membrane translocation kinetics. However, this form of the drug can be important for an aqueous access pathway through the intracellular gate of hERG. This route will likely occur after a neutral form of a drug crosses the membrane and subsequently re-protonates. Our study serves to demonstrate a first step toward a framework for multi-scale in silico safety

  12. A Simulation Based Analysis of Motor Unit Number Index (MUNIX) Technique Using Motoneuron Pool and Surface Electromyogram Models

    Science.gov (United States)

    Li, Xiaoyan; Rymer, William Zev; Zhou, Ping

    2013-01-01

    Motor unit number index (MUNIX) measurement has recently achieved increasing attention as a tool to evaluate the progression of motoneuron diseases. In our current study, the sensitivity of the MUNIX technique to changes in motoneuron and muscle properties was explored by a simulation approach utilizing variations on published motoneuron pool and surface electromyogram (EMG) models. Our simulation results indicate that, when keeping motoneuron pool and muscle parameters unchanged and varying the input motor unit numbers to the model, then MUNIX estimates can appropriately characterize changes in motor unit numbers. Such MUNIX estimates are not sensitive to different motor unit recruitment and rate coding strategies used in the model. Furthermore, alterations in motor unit control properties do not have a significant effect on the MUNIX estimates. Neither adjustment of the motor unit recruitment range nor reduction of the motor unit firing rates jeopardizes the MUNIX estimates. The MUNIX estimates closely correlate with the maximum M wave amplitude. However, if we reduce the amplitude of each motor unit action potential rather than simply reduce motor unit number, then MUNIX estimates substantially underestimate the motor unit numbers in the muscle. These findings suggest that the current MUNIX definition is most suitable for motoneuron diseases that demonstrate secondary evidence of muscle fiber reinnervation. In this regard, when MUNIX is applied, it is of much importance to examine a parallel measurement of motor unit size index (MUSIX), defined as the ratio of the maximum M wave amplitude to the MUNIX. However, there are potential limitations in the application of the MUNIX methods in atrophied muscle, where it is unclear whether the atrophy is accompanied by loss of motor units or loss of muscle fiber size. PMID:22514208

  13. Simulation of the Stabilization Unit Refinery “Hermanos Díaz” Using Aspen Hysys 8.0

    Directory of Open Access Journals (Sweden)

    Thayset Mariño-Peacok

    2016-07-01

    Full Text Available In this paper a study of the production of liquefied petroleum gas is carried out in the Stabilization Unit refinery “Hermanos Díaz”. Implementation of this process was conducted in the simulator Aspen Hysys 8.0 with the aim of developing a simulation that would increase the efficiency of this plant. Different alternatives are evaluated using the simulator tool Databook, as were the analysis of the temperature and pressure and its influence on the flow of the compounds of interest in the separators; the number of trays and the feed tray to the distillation column and its influence on the energy of the condenser and reboiler. It was determined that at 44°C and 160 kPa in the separator D-120 and at 34,5 °C and 738.8 kPa in the separator D-109 ensures good performance of the process. In addition it was found that with 50 trays and a feed tray 27 in the distillation tower T-104 guarantee lower consumption of energy (1,4*10 7 kJ/kmol and 1,5*107 kJ/kmol for the condenser and reboiler respectively. It was shown that an increased flow of unstabilized light naphtha fed to the plant, leads to increased efficiency of the unit. The simulation of the process led to raise the efficiency of the plant because the flow of liquefied petroleum gas increased in 11.79% to quality established.

  14. Dynamic Evaluation of Two Decades of CMAQ Simulations over the Continental United States (book chapter)

    Science.gov (United States)

    This paper focuses on dynamic evaluation of the CMAQ model over the continental United States using multi-decadal simulations for the period from 1990 to 2010 to examine how well the changes in observed ozone air quality induced by variations in meteorology and/or emissions are s...

  15. Atoms for peace plus fifty

    International Nuclear Information System (INIS)

    Eisenhower, S.

    2003-01-01

    One of Dwight Eisenhower's most significant political legacies stemmed from his management of the nuclear question. Five decades after Eisenhower's 'Atoms for Peace' speech before the United Nations, the nuclear dilemma persists but the world is a different, and I would submit, a better place today than it might have been had that vision not been articulated, or its proposals not advanced. The 'Atoms for Peace' speech had a number of objectives, but it is over arching goal was to propose a set of ideas, a nuclear strategy, which would call on the Soviets to cooperate internationally for the betterment of mankind. This would reengage the Soviets in discussions on nuclear matters at a time when arms control talks had stalled, but it would also offer hope, and a practical set of ideas, to the developing world. 'Atoms for Peace' spawned many developments, including the establishment of the International Atomic Energy Agency, and eventually the Nuclear Non-Proliferation Treaty. While 'Atoms for Peace', as well as the institutions it created, has come under fire in recent years, it is hard to imagine what the world would have been like without it. Largely through the international Atomic Energy Agency, nations around the world have participated in research and development programs, including the use of nuclear energy in important civilian applications. Nuclear electric power accounts for nearly one-fifth of the world's electricity - reducing global tensions by replacing oil in many applications, and providing much of the world's electricity that is generated without the release of greenhouse gases or other destructive emissions. Many other nuclear and radiation-related technologies, especially radiopharmaceuticals and medical advances involving radiation, have resulted in large part from research spawned by 'Atoms for Peace'. Millions of lives have been saved in the process. While the 'nuclear dilemma' remains a challenge almost as complex as it was fifty years ago, the

  16. Atomic and solid state physics with the 14UD

    International Nuclear Information System (INIS)

    Newton, C.S.

    1975-02-01

    The use of energetic heavy ions in atomic and solid state physics is discussed. Topics that are discussed include: 1) Properties of excited ions, 2) radiation damage studies by channeling, 3) energy loss of ions and range measurements, 4) oscillating effects in channeling, 5) x-ray production in solids, 6) coherence effects in channeling and 7) formation of united atoms. (author)

  17. Inference on carbon atom arrangement in the turbostatic graphene layers in Tikak coal (India) by X-ray pair distribution function analysis

    Energy Technology Data Exchange (ETDEWEB)

    Saikia, Binoy K. [Indian Oil Corporation Ltd., West Bengal (India)

    2010-07-01

    This paper communicates the distribution of carbon atoms in a single poly-cyclic aromatic (PCA) layer (graphene) in Tikak coal from Assam, India. The pair distribution function (PDF) analysis performed indicates no evidence of any graphite like structure in this coal. The aromatic fraction is observed to be 74%; with the aliphatic fraction correspondingly estimated to be 26% in this coal. The average carbon atom has 2.5 nearest carbon atom neighbours at an average bond distance of 1.50{angstrom}. The average stacking height of the parallel aromatic layers (Lc) and the average diameter of the aromatic layers (La) are estimated to be 9.86 {angstrom} and 4.80 {angstrom} respectively. For this coal, the average number of stacking layers and the average number of atoms per layer are estimated to be four and eight respectively. In addition, the gamma band is observed at a d-value of 4.34{angstrom}. The comparison of the atom-pair correlation function to simulated one-dimensional structure function calculated for a model compound benzene (C{sub 6}H{sub 6}) also indicates that C{sub 6} unit is the major components in this coal. The average carbon atom has at least one and one nearest aryl and alkyl C-C atom pairs separated by 1.39 and 1.54{angstrom} respectively.

  18. Generating a picokelvin ultracold atomic ensemble in microgravity

    International Nuclear Information System (INIS)

    Wang, Lu; Ma, Zhao-Yuan; Zhang, Peng; Chen, Xu-Zong

    2013-01-01

    Applying the direct Monte Carlo simulation (DSMC) method developed for a cold atom system, we study the evaporative cooling process in tilted optical dipole traps with a magnetic field gradient-induced over-levitation or merely a gravitational force. We propose a two-stage decomposed evaporative cooling process in a microgravity environment, and suggest that quantum degeneracy can be obtained at a few picokelvins with several thousand atoms. (paper)

  19. Reliable lateral and vertical manipulations of a single Cu adatom on a Cu(111) surface with multi-atom apex tip: semiempirical and first-principles simulations

    International Nuclear Information System (INIS)

    Xie Yiqun; Liu Qingwei; Zhang Peng; Wang Songyou; Li Yufen; Gan Fuxi; Zhuang Jun; Zhang Wenqing; Zhuang Min

    2008-01-01

    We study the reliability of the lateral manipulation of a single Cu adatom on a Cu(111) surface with single-atom, dimer and trimer apex tips using both semiempirical and first-principles simulations. The dependence of the manipulation reliability on tip height is investigated. For the single-atom apex tip the manipulation reliability increases monotonically with decreasing tip height. For the dimer and trimer apex tips the manipulation reliability is greatly improved compared to that for the single-atom apex tip over a certain tip-height range. Two kinds of mechanism are found responsible for this improvement. One is the so-called enhanced interaction mechanism in which the lateral tip-adatom interaction in the manipulation direction is improved. The other is the suspended atom mechanism in which the relative lateral trapping ability of the tip is improved due to the strong vertical attraction of the tip on the adatom. Both mechanisms occur in the manipulations with the trimer apex tip, while in those with the dimer apex tip only the former is effective. Moreover, we present a method to realize reversible vertical manipulation of a single atom on a Cu(111) surface with the trimer apex tip, based on its strong vertical and lateral attraction on the adatom

  20. Migration mechanisms of self-interstitial atoms and their clusters in Fe-Cr alloys

    International Nuclear Information System (INIS)

    Terentyev, D.; Malerba, L.

    2006-06-01

    The mobility of self-interstitial atoms (SIAs) and their clusters in pure iron and iron-chromium alloys was studied by atomic scale modelling techniques. Molecular dynamics (MD) was used to simulate thermally activated motion, i.e. diffusion, and its mechanisms whereas molecular statics was used to estimate energies of interactions of SIA and SIA clusters with Cr-impurities. It is shown that the presence of Cr atoms reduces the diffusivity of SIAs and their clusters in a non monotonic way with increasing Cr concentration. The main reason for this reduction is the presence of a long-range attractive interaction between self-interstitials in the crowdion configuration and Cr atoms. The migration mechanisms behind this effect are discussed relying on the results obtained from the MD simulations. (author)

  1. Atomic Information Technology Safety and Economy of Nuclear Power Plants

    CERN Document Server

    Woo, Taeho

    2012-01-01

    Atomic Information Technology revaluates current conceptions of the information technology aspects of the nuclear industry. Economic and safety research in the nuclear energy sector are explored, considering statistical methods which incorporate Monte-Carlo simulations for practical applications. Divided into three sections, Atomic Information Technology covers: • Atomic economics and management, • Atomic safety and reliability, and • Atomic safeguarding and security. Either as a standalone volume or as a companion to conventional nuclear safety and reliability books, Atomic Information Technology acts as a concise and thorough reference on statistical assessment technology in the nuclear industry. Students and industry professionals alike will find this a key tool in expanding and updating their understanding of this industry and the applications of information technology within it.

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

    Directory of Open Access Journals (Sweden)

    Xiangguo Zeng

    2016-01-01

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

  3. Computational fluid dynamics simulation of wind-driven inter-unit dispersion around multi-storey buildings: Upstream building effect

    DEFF Research Database (Denmark)

    Ai, Zhengtao; Mak, C.M.; Dai, Y.W.

    2017-01-01

    of such changed airflow patterns on inter-unit dispersion characteristics around a multi-storey building due to wind effect. Computational fluid dynamics (CFD) method in the framework of Reynolds-averaged Navier-stokes modelling was employed to predict the coupled outdoor and indoor airflow field, and the tracer...... gas technique was used to simulate the dispersion of infectious agents between units. Based on the predicted concentration field, a mass conservation based parameter, namely re-entry ratio, was used to evaluate quantitatively the inter-unit dispersion possibilities and thus assess risks along...

  4. The effective differential cross section for elastic scattering of electrons by atoms and its use for Monte Carlo simulation of electron passage through matter

    International Nuclear Information System (INIS)

    Sheikin, E G

    2010-01-01

    The effective differential cross section (DCS) for elastic scattering of electrons by atoms is proposed that reproduces known energy dependences for the first and second transport cross sections but provides a total elastic cross section that is significantly small compared with the known energy dependences. The number of elastic collisions of electrons in matter when using the effective DCS in Monte Carlo simulations is significantly lower than that when using the real DCS. The results of our Monte Carlo simulation of electron propagation in aluminium using the proposed DCS are in good agreement with experimental data.

  5. Distribution of quantum information between an atom and two photons

    International Nuclear Information System (INIS)

    Weber, Bernhard

    2008-01-01

    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 photon collection efficiency of the cavity make the applied protocol in principle deterministic, allowing for the creation of an entangled state at the push of a button. Running the protocol on this quasi-stationary quantum interface, the internal state of the atom is entangled with the polarization state of a single emitted photon. The entanglement is generated by driving a vacuum-stimulated Raman adiabatic passage between states of the coupled atom-cavity system. In a second process, the atomic part of the entangled state is mapped onto a second emitted photon using a similar technique and resulting in a polarization-entangled two-photon state. To verify and characterize the photon-photon entanglement, we measured a violation of a Bell inequality and performed a full quantum state tomography. The results prove the prior atom-photon entanglement and demonstrate a quantum information transfer between the atom and the two emitted photons. This reflects the advantages of a high-finesse cavity as a quantum interface in future quantum networks. (orig.)

  6. Distribution of quantum information between an atom and two photons

    Energy Technology Data Exchange (ETDEWEB)

    Weber, Bernhard

    2008-11-03

    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 photon collection efficiency of the cavity make the applied protocol in principle deterministic, allowing for the creation of an entangled state at the push of a button. Running the protocol on this quasi-stationary quantum interface, the internal state of the atom is entangled with the polarization state of a single emitted photon. The entanglement is generated by driving a vacuum-stimulated Raman adiabatic passage between states of the coupled atom-cavity system. In a second process, the atomic part of the entangled state is mapped onto a second emitted photon using a similar technique and resulting in a polarization-entangled two-photon state. To verify and characterize the photon-photon entanglement, we measured a violation of a Bell inequality and performed a full quantum state tomography. The results prove the prior atom-photon entanglement and demonstrate a quantum information transfer between the atom and the two emitted photons. This reflects the advantages of a high-finesse cavity as a quantum interface in future quantum networks. (orig.)

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

    International Nuclear Information System (INIS)

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

    2006-01-01

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

  8. The role of the United Nations Scientific Committee on the Effects of Atomic Radiation in relation to medical radiation exposures

    International Nuclear Information System (INIS)

    Shrimpton, P.C.

    2001-01-01

    In 1955, growing global concerns about ionizing radiation led the General Assembly of the United Nations to establish the United Nations Scientific Committee on the Effects of Atomic Radiation (UNSCEAR). The mandate of this committee, which presently includes 21 Member States, is to assess and report on the levels and effects of exposure to ionizing radiation. Accordingly, UNSCEAR applies scientific judgement in undertaking comprehensive reviews and evaluations concerning radiation and maintains an independent and neutral position in drawing its conclusions. These are published in authoritative reports to the UN General Assembly, with there having been 14 such substantive reports, with technical annexes, since 1958. The information provided by UNSCEAR assists the General Assembly in making recommendations in relation, for example, to international collaboration in the field of health. Governments and organizations all over the world rely on the committee's evaluations as the scientific basis for estimating radiation risk, establishing radiation protection and safety standards, and regulating radiation sources

  9. Background of SAM atom-fraction profiles

    International Nuclear Information System (INIS)

    Ernst, Frank

    2017-01-01

    Atom-fraction profiles acquired by SAM (scanning Auger microprobe) have important applications, e.g. in the context of alloy surface engineering by infusion of carbon or nitrogen through the alloy surface. However, such profiles often exhibit an artifact in form of a background with a level that anti-correlates with the local atom fraction. This article presents a theory explaining this phenomenon as a consequence of the way in which random noise in the spectrum propagates into the discretized differentiated spectrum that is used for quantification. The resulting model of “energy channel statistics” leads to a useful semi-quantitative background reduction procedure, which is validated by applying it to simulated data. Subsequently, the procedure is applied to an example of experimental SAM data. The analysis leads to conclusions regarding optimum experimental acquisition conditions. The proposed method of background reduction is based on general principles and should be useful for a broad variety of applications. - Highlights: • Atom-fraction–depth profiles of carbon measured by scanning Auger microprobe • Strong background, varies with local carbon concentration. • Needs correction e.g. for quantitative comparison with simulations • Quantitative theory explains background. • Provides background removal strategy and practical advice for acquisition

  10. Background of SAM atom-fraction profiles

    Energy Technology Data Exchange (ETDEWEB)

    Ernst, Frank

    2017-03-15

    Atom-fraction profiles acquired by SAM (scanning Auger microprobe) have important applications, e.g. in the context of alloy surface engineering by infusion of carbon or nitrogen through the alloy surface. However, such profiles often exhibit an artifact in form of a background with a level that anti-correlates with the local atom fraction. This article presents a theory explaining this phenomenon as a consequence of the way in which random noise in the spectrum propagates into the discretized differentiated spectrum that is used for quantification. The resulting model of “energy channel statistics” leads to a useful semi-quantitative background reduction procedure, which is validated by applying it to simulated data. Subsequently, the procedure is applied to an example of experimental SAM data. The analysis leads to conclusions regarding optimum experimental acquisition conditions. The proposed method of background reduction is based on general principles and should be useful for a broad variety of applications. - Highlights: • Atom-fraction–depth profiles of carbon measured by scanning Auger microprobe • Strong background, varies with local carbon concentration. • Needs correction e.g. for quantitative comparison with simulations • Quantitative theory explains background. • Provides background removal strategy and practical advice for acquisition.

  11. Annual report of the Department of Atomic Energy, 1976-77

    International Nuclear Information System (INIS)

    1977-01-01

    Research and development work in various research units, and activities and achievements of various public undertakings of the Department of Atomic Energy, India, during 1976-77 are reported. Construction of the 100 MW-thermal research reactor at Trombay and the Fast Breeder Test Reactor at Kalpakkam is in progress. Work on desalination, MHD and in seismology in continued. Report on performance of the Tarapur and Rajasthan Atomic Power Stations and progress of construction of the nuclear power stations at Kalpakkam and Narora is given. Fuelling machine carriage and shielding and plug assemblies for the second unit of the Rajasthan Atomic Power Station have been indigenously fabricated. A novel technique for prospecting nuclear minerals, termed as BARC-TEFUREX has been evolved and is being used successfully. The country-wide radiological protection programme covers 42,000 radiation workers in 2,280 institutions. (M.G.B.)

  12. Multiscale simulations of PS-SiO2 nanocomposites: from melt to glassy state.

    Science.gov (United States)

    Mathioudakis, I G; Vogiatzis, G G; Tzoumanekas, C; Theodorou, D N

    2016-09-28

    The interaction energetics, molecular packing, entanglement network properties, segmental dynamics, and elastic constants of atactic polystyrene-amorphous silica nanocomposites in the molten and the glassy state are studied via molecular simulations using two interconnected levels of representation: (a) a coarse-grained one, wherein each polystyrene repeat unit is mapped onto a single "superatom" and the silica nanoparticle is viewed as a solid sphere. Equilibration at all length scales at this level is achieved via connectivity-altering Monte Carlo simulations. (b) A united-atom (UA) level, wherein the polymer chains are represented in terms of a united-atom forcefield and the silica nanoparticle is represented in terms of a simplified, fully atomistic model. Initial configurations for UA molecular dynamics (MD) simulations are obtained by reverse mapping well-equilibrated coarse-grained configurations. By analysing microcanonical UA MD trajectories, the polymer density profile is studied and the polymer is found to exhibit layering in the vicinity of the nanoparticle surface. An estimate of the enthalpy of mixing between polymer and nanoparticles, derived from the UA simulations, compares favourably against available experimental values. The dynamical behaviour of polystyrene (in neat and filled melt systems) is characterized in terms of bond orientation and dihedral angle time autocorrelation functions. At low concentration in the molten polymer matrix, silica nanoparticles are found to cause a slight deceleration of the segmental dynamics close to their surface compared to the bulk polymer. Well-equilibrated coarse-grained long-chain configurations are reduced to entanglement networks via topological analysis with the CReTA algorithm, yielding a slightly lower density of entanglements in the filled than in the neat systems. UA melt configurations are glassified by MD cooling. The elastic moduli of the resulting glassy nanocomposites are computed through an

  13. Atom-surface potentials and atom interferometry

    International Nuclear Information System (INIS)

    Babb, J.F.

    1998-01-01

    Long-range atom-surface potentials characterize the physics of many actual systems and are now measurable spectroscopically in deflection of atomic beams in cavities or in reflection of atoms in atomic fountains. For a ground state, spherically symmetric atom the potential varies as -1/R 3 near the wall, where R is the atom-surface distance. For asymptotically large distances the potential is weaker and goes as -1/R 4 due to retardation arising from the finite speed of light. This diminished interaction can also be interpreted as a Casimir effect. The possibility of measuring atom-surface potentials using atomic interferometry is explored. The particular cases studied are the interactions of a ground-state alkali-metal atom and a dielectric or a conducting wall. Accurate descriptions of atom-surface potentials in theories of evanescent-wave atomic mirrors and evanescent wave-guided atoms are also discussed. (author)

  14. Bremsstrahlung in atom-atom collisions

    International Nuclear Information System (INIS)

    Amus'ya, M.Y.; Kuchiev, M.Y.; Solov'ev, A.V.

    1985-01-01

    It is shown that in the collision of a fast atom with a target atom when the frequencies are on the order of the potentials or higher, there arises bremsstrahlung comparable in intensity with the bremsstrahlung emitted by an electron with the same velocity in the field of the target atom. The mechanism by which bremsstrahlung is produced in atom-atom collisions is elucidated. Results of specific calculations of the bremsstrahlung spectra are given for α particles and helium atoms colliding with xenon

  15. A CALCULATION OF SEMI-EMPIRICAL ONE-ELECTRON WAVE FUNCTIONS FOR MULTI-ELECTRON ATOMS USED FOR ELEMENTARY PROCESS SIMULATION IN NONLOCAL PLASMA

    Directory of Open Access Journals (Sweden)

    M. V. Tchernycheva

    2017-01-01

    Full Text Available Subject of Research. The paper deals with development outcomes for creation method of one-electron wave functions of complex atoms, relatively simple, symmetrical for all atom electrons and free from hard computations. The accuracy and resource intensity of the approach are focused on systematic calculations of cross sections and rate constants of elementary processes of inelastic collisions of atoms or molecules with electrons (ionization, excitation, excitation transfer, and others. Method. The method is based on a set of two iterative processes. At the first iteration step the Schrödinger equation was solved numerically for the radial parts of the electron wave functions in the potential of the atomic core self-consistent field. At the second iteration step the new approximationfor the atomic core field is created that uses found solutions for all one-electron wave functions. The solution optimization for described multiparameter problem is achieved by the use of genetic algorithm. The suitability of the developed method was verified by comparing the calculation results with numerous data on the energies of atoms in the ground and excited states. Main Results. We have created the run-time version of the program for creation of sets of one-electron wave functions and calculation of the cross sections and constants of collisional transition rates in the first Born approximation. The priori available information about binding energies of the electrons for any many-particle system for creation of semi-empirical refined solutions for the one-electron wave functions can be considered at any step of this procedure. Practical Relevance. The proposed solution enables a simple and rapid preparation of input data for the numerical simulation of nonlocal gas discharge plasma. The approach is focused on the calculation of discharges in complex gas mixtures requiring inclusion in the model of a large number of elementary collisional and radiation

  16. Capping Ligand Vortices as "Atomic Orbitals" in Nanocrystal Self-Assembly.

    Science.gov (United States)

    Waltmann, Curt; Horst, Nathan; Travesset, Alex

    2017-11-28

    We present a detailed analysis of the interaction between two nanocrystals capped with ligands consisting of hydrocarbon chains by united atom molecular dynamics simulations. We show that the bonding of two nanocrystals is characterized by ligand textures in the form of vortices. These results are generalized to nanocrystals of different types (differing core and ligand sizes) where the structure of the vortices depends on the softness asymmetry. We provide rigorous calculations for the binding free energy, show that these energies are independent of the chemical composition of the cores, and derive analytical formulas for the equilibrium separation. We discuss the implications of our results for the self-assembly of single-component and binary nanoparticle superlattices. Overall, our results show that the structure of the ligands completely determines the bonding of nanocrystals, fully supporting the predictions of the recently proposed Orbifold topological model.

  17. Numerical simulation of physicochemical interactions between oxygen atom and phosphatidylcholine due to direct irradiation of atmospheric pressure nonequilibrium plasma to biological membrane with quantum mechanical molecular dynamics

    Science.gov (United States)

    Uchida, Satoshi; Yoshida, Taketo; Tochikubo, Fumiyoshi

    2017-10-01

    Plasma medicine is one of the most attractive applications using atmospheric pressure nonequilibrium plasma. With respect to direct contact of the discharge plasma with a biological membrane, reactive oxygen species play an important role in induction of medical effects. However, complicated interactions between the plasma radicals and membrane have not been understood well. In the present work, we simulated elemental processes at the first stage of physicochemical interactions between oxygen atom and phosphatidylcholine using the quantum mechanical molecular dynamics code in a general software AMBER. The change in the above processes was classified according to the incident energy of oxygen atom. At an energy of 1 eV, the abstraction of a hydrogen atom and recombination to phosphatidylcholine were simultaneously occurred in chemical attachment of incident oxygen atom. The exothermal energy of the reaction was about 80% of estimated one based on the bond energies of ethane. An oxygen atom over 10 eV separated phosphatidylcholine partially. The behaviour became increasingly similar to physical sputtering. The reaction probability of oxygen atom was remarkably high in comparison with that of hydrogen peroxide. These results suggest that we can uniformly estimate various physicochemical dynamics of reactive oxygen species against membrane lipids.

  18. Forging Fast Ion Conducting Nanochannels with Swift Heavy Ions: The Correlated Role of Local Electronic and Atomic Structure

    Energy Technology Data Exchange (ETDEWEB)

    Sachan, Ritesh [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Material Science and Technology Division; Cooper, Valentino R. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Material Science and Technology Division; Liu, Bin [Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering; Aidhy, Dilpuneet S. [Univ. of Wyoming, Laramie, WY (United States). Dept. of Mechanical Engineering; Voas, Brian K. [Iowa State Univ., Ames, IA (United States). Dept. of Materials Science and Engineering; Lang, Maik [Univ. of Tennessee, Knoxville, TN (United States). Dept. of Nuclear Engineering; Ou, Xin [Chinese Academy of Sciences (CAS), Shanghai (China). State Key Lab. of Functional Material for Informatics; Trautmann, Christina [GSI Helmholtz Centre for Heavy Ion Research, Darmstadt (Germany); Technical Univ. of Darmstadt (Germany). Dept. of Materials Science; Zhang, Yanwen [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Material Science and Technology Division; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering; Chisholm, Matthew F. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Material Science and Technology Division; Weber, William J. [Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Material Science and Technology Division

    2016-12-19

    Atomically disordered oxides have attracted significant attention in recent years due to the possibility of enhanced ionic conductivity. However, the correlation between atomic disorder, corresponding electronic structure, and the resulting oxygen diffusivity is not well understood. The disordered variants of the ordered pyrochlore structure in gadolinium titanate (Gd2Ti2O7) are seen as a particularly interesting prospect due to intrinsic presence of a vacant oxygen site in the unit atomic structure, which could provide a channel for fast oxygen conduction. In this paper, we provide insights into the subangstrom scale on the disordering-induced variations in the local atomic environment and its effect on the electronic structure in high-energy ion irradiation-induced disordered nanochannels, which can be utilized as pathways for fast oxygen ion transport. With the help of an atomic plane-by-plane-resolved analyses, the work shows how the presence of various types of TiOx polyhedral that exist in the amorphous and disordered crystalline phase modify the electronic structures relative to the ordered pyrochlore phase in Gd2Ti2O7. Finally, the correlated molecular dynamics simulations on the disordered structures show a remarkable enhancement in oxygen diffusivity as compared with ordered pyrochlore lattice and make that a suitable candidate for applications requiring fast oxygen conduction.

  19. In search of the peaceful atom

    International Nuclear Information System (INIS)

    Patterson, W.C.

    1986-01-01

    In the mid-50s, the 'peaceful atom' was a much-used phrase. However, it seems a link between civil and nuclear activities and nuclear weapons lingers on. With the United Nations Conference on the Peaceful Use of Nuclear Energy in mind, this article takes a look at nuclear industry worldwide. It paints a gloomy picture of the situation for reactor manufacturers, uranium mining and uranium enrichment. Reprocessing, too, looks bleak to the author. However, one of the main problems of the nuclear industry is seen as its preoccupation with public acceptance of the 'peaceful atom'. (UK)

  20. Dissolution Processes at Step Edges of Calcite in Water Investigated by High-Speed Frequency Modulation Atomic Force Microscopy and Simulation.

    Science.gov (United States)

    Miyata, Kazuki; Tracey, John; Miyazawa, Keisuke; Haapasilta, Ville; Spijker, Peter; Kawagoe, Yuta; Foster, Adam S; Tsukamoto, Katsuo; Fukuma, Takeshi

    2017-07-12

    The microscopic understanding of the crystal growth and dissolution processes have been greatly advanced by the direct imaging of nanoscale step flows by atomic force microscopy (AFM), optical interferometry, and X-ray microscopy. However, one of the most fundamental events that govern their kinetics, namely, atomistic events at the step edges, have not been well understood. In this study, we have developed high-speed frequency modulation AFM (FM-AFM) and enabled true atomic-resolution imaging in liquid at ∼1 s/frame, which is ∼50 times faster than the conventional FM-AFM. With the developed AFM, we have directly imaged subnanometer-scale surface structures around the moving step edges of calcite during its dissolution in water. The obtained images reveal that the transition region with typical width of a few nanometers is formed along the step edges. Building upon insight in previous studies, our simulations suggest that the transition region is most likely to be a Ca(OH) 2 monolayer formed as an intermediate state in the dissolution process. On the basis of this finding, we improve our understanding of the atomistic dissolution model of calcite in water. These results open up a wide range of future applications of the high-speed FM-AFM to the studies on various dynamic processes at solid-liquid interfaces with true atomic resolution.

  1. Studying atomic-resolution by X-ray fluorescence holography

    International Nuclear Information System (INIS)

    Gao Hongyi; Chen Jianwen; Xie Honglan; Zhu Huafeng; Li Ruxin; Xu Zhizhan

    2005-01-01

    In this work, the results of numerical simulations of X-ray fluorescence holograms and the reconstructed atomic images for Fe single crystal are given. The influences of the recording angles ranges and the polarization effect on the reconstruction of the atomic images are discussed. The process for removing twin images by multiple energy fluorescence holography and expanding the energy range of the incident X-rays to improve the resolution of the reconstructed images is presented

  2. The Future of Atomic Energy

    Science.gov (United States)

    Fermi, E.

    1946-05-27

    There is definitely a technical possibility that atomic power may gradually develop into one of the principal sources of useful power. If this expectation will prove correct, great advantages can be expected to come from the fact that the weight of the fuel is almost negligible. This feature may be particularly valuable for making power available to regions of difficult access and far from deposits of coal. It also may prove a great asset in mobile power units for example in a power plant for ship propulsion. On the negative side there are some technical limitations to be applicability of atomic power of which perhaps the most serious is the impossibility of constructing light power units; also there will be some peculiar difficulties in operating atomic plants, as for example the necessity of handling highly radioactive substances which will necessitate, at least for some considerable period, the use of specially skilled personnel for the operation. But the chief obstacle in the way of developing atomic power will be the difficulty of organizing a large scale industrial development in an internationally safe way. This presents actually problems much more difficult to solve than any of the technical developments that are necessary, It will require an unusual amount of statesmanship to balance properly the necessity of allaying the international suspicion that arises from withholding technical secrets against the obvious danger of dumping the details of the procedures for an extremely dangerous new method of warfare on a world that may not yet be prepared to renounce war. Furthermore, the proper balance should be found in the relatively short time that will elapse before the 'secrets' will naturally become open knowledge by rediscovery on part of the scientists and engineers of other countries.

  3. Boron atom reactions

    International Nuclear Information System (INIS)

    Estes, R.; Tabacco, M.B.; Digiuseppe, T.G.; Davidovits, P.

    1982-01-01

    The reaction rates of atomic boron with various epoxides have been measured in a flow tube apparatus. The bimolecular rate constants, in units of cm 3 molecule -1 s -1 , are: 1,2-epoxypropane (8.6 x 10 -11 ), 1,2-epoxybutane (8.8 x 10 -11 ), 1,2,3,4-diepoxybutane (5.5 x 10 -11 ), 1-chloro-2,3-epoxypropane (5.7 x 10 -11 ), and 1,2-epoxy-3,3,3-trichloropropane (1.5 x 10 -11 ). (orig.)

  4. Piezoelectricity enhancement and bandstructure modification of atomic defect-mediated MoS2 monolayer.

    Science.gov (United States)

    Yu, Sheng; Rice, Quinton; Neupane, Tikaram; Tabibi, Bagher; Li, Qiliang; Seo, Felix Jaetae

    2017-09-13

    Piezoelectricity appears in the inversion asymmetric crystal that converts mechanical deformation to electricity. Two-dimensional transition metal dichalcolgenide (TMDC) monolayers exhibit the piezoelectric effect due to inversion asymmetry. The intrinsic piezoelectric coefficient (e 11 ) of MoS 2 is ∼298 pC m -1 . For the single atomic shift of Mo of 20% along the armchair direction, the piezoelectric coefficient (e 11 ) of MoS 2 with 5 × 5 unit cells was enhanced up to 18%, and significantly modified the band structure. The single atomic shift in the MoS 2 monolayer also induced new energy levels inside the forbidden bandgap. The defect-induced energy levels for a Mo atom shift along the armchair direction are relatively deeper than that for a S atom shift along the same direction. This indicates that the piezoelectricity and band structure of MoS 2 can be engineered by a single atomic shift in the monolayer with multi unit cells for piezo- and opto-electric applications.

  5. International bulletin on atomic and molecular data for fusion. No. 59

    International Nuclear Information System (INIS)

    Stephens, J.A.; Bannister, M.E.; Fuhr, J.; Gilbody, H.B.

    2001-03-01

    The International Bulletin on Atomic and Molecular Data for Fusion is prepared by the Atomic and Molecular Data Unit of the International Atomic Energy Agency. It is distributed free of charge by the IAEA to assist in the development of fusion research and technology. In part 1, the Atomic and Molecular Data Information System (AMDIS) is presented. In Part 2, the indexed papers are listed separately for structure and spectra, atomic and molecular collisions and surface interactions. Part 3 contains all the bibliographic data for both the indexed and non-indexed references. Finally, the Author Index (part 4) refers to the bibliographic references contained in part 3

  6. International bulletin on atomic and molecular data for fusion. No. 58

    International Nuclear Information System (INIS)

    Stephens, J.; Bannister, M.E.; Fuhr, J.; Gilbody, H.B.

    2000-06-01

    The International Bulletin on Atomic and Molecular Data for Fusion is prepared by the Atomic and Molecular Data Unit of the International Atomic Energy Agency. It is distributed free of charge by the IAEA to assist in the development of fusion research and technology. In part 1, the Atomic and Molecular Data Information System (AMDIS) is presented. In Part 2, the indexed papers are listed separately for structure and spectra, atomic and molecular collisions and surface interactions. Part 3 contains all the bibliographic data for both the indexed and non-indexed references. Finally, the Author Index (part 4) refers to the bibliographic references contained in part 3

  7. Behavior of 23S metastable state He atoms in low-temperature recombining plasmas

    Science.gov (United States)

    Kajita, Shin; Tsujihara, Tadashi; Aramaki, Mitsutoshi; van der Meiden, Hennie; Oshima, Hiroshi; Ohno, Noriyasu; Tanaka, Hirohiko; Yasuhara, Ryo; Akiyama, Tsuyoshi; Fujii, Keisuke; Shikama, Taiichi

    2017-07-01

    We measured the electron density and temperature using laser Thomson scattering and metastable state (23S) of He atoms by laser absorption spectroscopy in the detached recombining plasmas in the divertor simulator NAGDIS-II. Using the measured electron density and temperature combined with the particle trajectory trace simulation, we discussed the behavior of the metastable state He atoms based on comparisons with the experimental results. It is shown that the metastable state atoms are mainly produced in the peripheral region of the plasma column, where the temperature is lower than the central part, and diffused in the vacuum vessel. It was shown that the 0D model is not valid and the transport of the metastable states is to be taken into account for the population distribution of He atoms in the detached plasmas.

  8. Sodium-Induced Reordering of Atomic Stacks in Black Phosphorus

    KAUST Repository

    Cheng, Yingchun

    2017-01-12

    While theoretical simulations predict contradictory results about how the intercalation of foreign metal atoms affects the order of atomic layers in black phosphorus (BP), no direct experimental visualization work has yet clarified this ambiguity. By in situ electrochemical sodiation of BP inside a high-resolution transmission electron microscope and first-principles calculations, we found that sodium intercalation induces a relative glide of/ ⟨010⟩ {001}, resulting in reordering of atomic stacks from AB to AC in BP. The observed local amorphization in our experiments is triggered by lattice constraints. We predict that intercalation of sodium or other metal atoms introduces n-type carriers in BP. This potentially opens a new field for two-dimensional electronics based on BP.

  9. Sodium-Induced Reordering of Atomic Stacks in Black Phosphorus

    KAUST Repository

    Cheng, Yingchun; Zhu, Yihan; Han, Yu; Liu, Zhongyuan; Yang, Bingchao; Nie, Anmin; Huang, Wei; Shahbazian-Yassar, Reza; Mashayek, Farzad

    2017-01-01

    While theoretical simulations predict contradictory results about how the intercalation of foreign metal atoms affects the order of atomic layers in black phosphorus (BP), no direct experimental visualization work has yet clarified this ambiguity. By in situ electrochemical sodiation of BP inside a high-resolution transmission electron microscope and first-principles calculations, we found that sodium intercalation induces a relative glide of/ ⟨010⟩ {001}, resulting in reordering of atomic stacks from AB to AC in BP. The observed local amorphization in our experiments is triggered by lattice constraints. We predict that intercalation of sodium or other metal atoms introduces n-type carriers in BP. This potentially opens a new field for two-dimensional electronics based on BP.

  10. Study on efficiency of time computation in x-ray imaging simulation base on Monte Carlo algorithm using graphics processing unit

    International Nuclear Information System (INIS)

    Setiani, Tia Dwi; Suprijadi; Haryanto, Freddy

    2016-01-01

    Monte Carlo (MC) is one of the powerful techniques for simulation in x-ray imaging. MC method can simulate the radiation transport within matter with high accuracy and provides a natural way to simulate radiation transport in complex systems. One of the codes based on MC algorithm that are widely used for radiographic images simulation is MC-GPU, a codes developed by Andrea Basal. This study was aimed to investigate the time computation of x-ray imaging simulation in GPU (Graphics Processing Unit) compared to a standard CPU (Central Processing Unit). Furthermore, the effect of physical parameters to the quality of radiographic images and the comparison of image quality resulted from simulation in the GPU and CPU are evaluated in this paper. The simulations were run in CPU which was simulated in serial condition, and in two GPU with 384 cores and 2304 cores. In simulation using GPU, each cores calculates one photon, so, a large number of photon were calculated simultaneously. Results show that the time simulations on GPU were significantly accelerated compared to CPU. The simulations on the 2304 core of GPU were performed about 64 -114 times faster than on CPU, while the simulation on the 384 core of GPU were performed about 20 – 31 times faster than in a single core of CPU. Another result shows that optimum quality of images from the simulation was gained at the history start from 10"8 and the energy from 60 Kev to 90 Kev. Analyzed by statistical approach, the quality of GPU and CPU images are relatively the same.

  11. Study on efficiency of time computation in x-ray imaging simulation base on Monte Carlo algorithm using graphics processing unit

    Energy Technology Data Exchange (ETDEWEB)

    Setiani, Tia Dwi, E-mail: tiadwisetiani@gmail.com [Computational Science, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung Jalan Ganesha 10 Bandung, 40132 (Indonesia); Suprijadi [Computational Science, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung Jalan Ganesha 10 Bandung, 40132 (Indonesia); Nuclear Physics and Biophysics Reaserch Division, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung Jalan Ganesha 10 Bandung, 40132 (Indonesia); Haryanto, Freddy [Nuclear Physics and Biophysics Reaserch Division, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung Jalan Ganesha 10 Bandung, 40132 (Indonesia)

    2016-03-11

    Monte Carlo (MC) is one of the powerful techniques for simulation in x-ray imaging. MC method can simulate the radiation transport within matter with high accuracy and provides a natural way to simulate radiation transport in complex systems. One of the codes based on MC algorithm that are widely used for radiographic images simulation is MC-GPU, a codes developed by Andrea Basal. This study was aimed to investigate the time computation of x-ray imaging simulation in GPU (Graphics Processing Unit) compared to a standard CPU (Central Processing Unit). Furthermore, the effect of physical parameters to the quality of radiographic images and the comparison of image quality resulted from simulation in the GPU and CPU are evaluated in this paper. The simulations were run in CPU which was simulated in serial condition, and in two GPU with 384 cores and 2304 cores. In simulation using GPU, each cores calculates one photon, so, a large number of photon were calculated simultaneously. Results show that the time simulations on GPU were significantly accelerated compared to CPU. The simulations on the 2304 core of GPU were performed about 64 -114 times faster than on CPU, while the simulation on the 384 core of GPU were performed about 20 – 31 times faster than in a single core of CPU. Another result shows that optimum quality of images from the simulation was gained at the history start from 10{sup 8} and the energy from 60 Kev to 90 Kev. Analyzed by statistical approach, the quality of GPU and CPU images are relatively the same.

  12. Development of a two-dimensional simulation code (koad) including atomic processes for beam direct energy conversion

    International Nuclear Information System (INIS)

    Yamamoto, Y.; Yoshikawa, K.; Hattori, Y.

    1987-01-01

    A two-dimensional simulation code for the beam direct energy conversion called KVAD (Kyoto University Advanced DART) including various loss mechanisms has been developed, and shown excellent agreement with the authors' experiments using the He + beams. The beam direct energy converter (BDC) is the device to recover the kinetic energy of unneutralized ions in the neutral beam injection (NBI) system directly into electricity. The BDC is very important and essential not only to the improvements of NBI system efficiency, but also to the relaxation of high heat flux problems on the beam dump with increase of injection energies. So far no simulation code could have successfully predicted BDC experimental results. The KUAD code applies, an optimized algorithm for vector processing, the finite element method (FEM) for potential calculation, and a semi-automatic method for spatial segmentations. Since particle trajectories in the KVAD code are analytically solved, very high speed tracings of the particle could be achieved by introducing an adjacent element matrix to identify the neighboring triangle elements and electrodes. Ion space charges are also analytically calculated by the Cloud in Cell (CIC) method, as well as electron space charges. Power losses due to atomic processes can be also evaluated in the KUAD code

  13. Development of simulators for SMRs

    International Nuclear Information System (INIS)

    Jafri, M.N.; Butt, P.

    1998-01-01

    The first step towards the introduction of simulator culture in Pakistan Atomic Energy Commission (PAEC) was taken in 1976 when the work on the development of analog computer based Basic Principles Simulator of KANUPP was initiated to test the Modified Real Time Control software. The project was revitalized in 1988 to develop a digital computer model of major KANUPP systems along with real-time simulation executive software and man-machine interface software in FORTRAN-77 on VAX-11/780. This simulator was later ported on microcomputers using C-language with four display units, entitled as KANUPP Test Simulator (KTS), and is presently being employed for training and teaching at KANUPP Inplant Plant Training Center(INPTC) and Institute of Nuclear Power Engineering (KINPOE) respectively. The acquisition of Advanced Process Simulator Software (APROS) in 1991 laid the foundation for establishing an enhanced simulator environment to meet the present day requirements and scope of simulators. The development of APROS based Engineering Analyzer for KANUPP was initiated in 1992. With the contract for 300 MWe two loop PWR nuclear power plant from China the development of Full Scope Training Simulator for CHASNUPP-1 was initiated in 1993, which is scheduled to be completed in end 1997. The process of development of simulators for SMRs provided the opportunities to achieve indigenous capabilities for the design and development of control room with real time I/O interface, real time data communication using RTPs and a general purpose security guarded real-time graphics display system, as well as considerable experience on the design and development of SMRs simulators. This paper presents information on the present state of SMRs simulator development and the achievements made in PAEC. (author)

  14. Electron scattering from atoms in the presence of a laser field. III

    International Nuclear Information System (INIS)

    Mittleman, M.H.

    1977-01-01

    The development of the theory of the effect of a laser on electron-atom scattering is continued by the derivation of explicit relations between the observed electron-atom scattering cross sections in the presence of a laser and exact electron-atom scattering cross sections with no laser present. No approximation concerning the scattering interaction is made. The only approximations concerning the laser are that (1) the laser-atom interaction energy is small compared to atomic energies, (2) the Rabi frequency times the collision time is small, and (3) the laser intensity in appropriate units is small

  15. Faster simulations with a 5 fs timestep for lipids in the CHARMM forcefield

    DEFF Research Database (Denmark)

    Olesen, Karina; Awasthi, Neha; Bruhn, Dennis Skjøth

    2018-01-01

    The performance of all-atom molecular dynamics simulations is limited by an integration timestep of 2 femtoseconds (fs), which is needed to resolve the fastest degrees of freedom in the system, namely, the vibration of bonds and angles involving hydrogen atoms. The Virtual Interaction Sites (VIS...... gain for all atom simulations of membranes. The method has the potential to make longer time and length scales accessible in all-atom simulations of membrane-protein complexes....... by increasing the hydrogen atom masses at regular intervals in the lipid acyl chains, and obtained lipid properties and pore formation free energies in very good agreement with those calculated in simulations without VIS. Our modified VIS scheme enables a 5 fs timestep resulting in a significant performance...

  16. Use of simulation-based education to improve resident learning and patient care in the medical intensive care unit: a randomized trial.

    Science.gov (United States)

    Schroedl, Clara J; Corbridge, Thomas C; Cohen, Elaine R; Fakhran, Sherene S; Schimmel, Daniel; McGaghie, William C; Wayne, Diane B

    2012-04-01

    The purpose of this study is to determine the effect of simulation-based education on the knowledge and skills of internal medicine residents in the medical intensive care unit (MICU). From January 2009 to January 2010, 60 first-year residents at a tertiary care teaching hospital were randomized by month of rotation to an intervention group (simulator-trained, n = 26) and a control group (traditionally trained, n = 34). Simulator-trained residents completed 4 hours of simulation-based education before their medical intensive care unit (MICU) rotation. Topics included circulatory shock, respiratory failure, and mechanical ventilation. After their rotation, residents completed a standardized bedside skills assessment using a 14-item checklist regarding respiratory mechanics, ventilator settings, and circulatory parameters. Performance of simulator-trained and traditionally trained residents was compared using a 2-tailed independent-samples t test. Simulator-trained residents scored significantly higher on the bedside skills assessment compared with traditionally trained residents (82.5% ± 10.6% vs 74.8% ± 14.1%, P = .027). Simulator-trained residents were highly satisfied with the simulation curriculum. Simulation-based education significantly improved resident knowledge and skill in the MICU. Knowledge acquired in the simulated environment was transferred to improved bedside skills caring for MICU patients. Simulation-based education is a valuable adjunct to standard clinical training for residents in the MICU. Copyright © 2012 Elsevier Inc. All rights reserved.

  17. Long-lived qubit from three spin-(1/2) atoms

    International Nuclear Information System (INIS)

    Han Rui; Loerch, Niels; Suzuki, Jun; Englert, Berthold-Georg

    2011-01-01

    A system of three spin-(1/2) atoms allows the construction of a reference-frame-free (RFF) qubit in the subspace with total angular momentum j=1/2. The RFF qubit stays coherent perfectly as long as the spins of the three atoms are affected homogeneously. The inhomogeneous evolution of the atoms causes decoherence, but this decoherence can be suppressed efficiently by applying a bias magnetic field of modest strength perpendicular to the plane of the atoms. The resulting lifetime of the RFF qubit can be many days, making RFF qubits of this kind promising candidates for quantum information storage units. Specifically, we examine the situation of three 6 Li atoms trapped in a CO 2 -laser-generated optical lattice and find that, with conservatively estimated parameters, a stored qubit maintains a fidelity of 0.9999 for two hours.

  18. Investigation of the on-axis atom number density in the supersonic gas jet under high gas backing pressure by simulation

    Directory of Open Access Journals (Sweden)

    Guanglong Chen

    2015-10-01

    Full Text Available The supersonic gas jets from conical nozzles are simulated using 2D model. The on-axis atom number density in gas jet is investigated in detail by comparing the simulated densities with the idealized densities of straight streamline model in scaling laws. It is found that the density is generally lower than the idealized one and the deviation between them is mainly dependent on the opening angle of conical nozzle, the nozzle length and the gas backing pressure. The density deviation is then used to discuss the deviation of the equivalent diameter of a conical nozzle from the idealized deq in scaling laws. The investigation on the lateral expansion of gas jet indicates the lateral expansion could be responsible for the behavior of the density deviation. These results could be useful for the estimation of cluster size and the understanding of experimental results in laser-cluster interaction experiments.

  19. Advances in radiation-hydrodynamics and atomic physics simulation for current and new neutron-less targets

    International Nuclear Information System (INIS)

    Velarde, G.; Minguez, E.; Bravo, E.

    2003-01-01

    We present advances in advanced fusion cycles, atomic physics and radiation hydrodynamics. With ARWEN code we analyze a target design for ICF based on jet production. ARWEN is 2D Adaptive Mesh Refinement fluid dynamic and multigroup radiation transport. We are designing, by using also ARWEN, a target for laboratory simulation of astrophysical phenomena. We feature an experimental device to reproduce collisions of two shock waves, scaled to roughly represent cosmic supernova remnants. Opacity calculations are obtained with ANALOP code, which uses parametric potentials fitting to self-consistent potentials. It includes temperature and density effects by linearized Debye-Hueckel and it treats excited configurations and H+He-like lines. Advanced fusion cycles, as the a neutronic proton-boron 11 reaction, require very high ignition temperatures. Plasma conditions for a fusion-burning wave to propagate at such temperatures are rather extreme and complex, because of the overlapping effects of the main energy transport mechanisms. Calculations on the most appropriate ICF regimes for this purpose are presented. (author)

  20. Calculating trajectories for atoms in near-resonant lightfields

    International Nuclear Information System (INIS)

    Scholten, R.E.; O' Kane, T.J.; Mackin, T.R.; Hunt, T.A.; Farrell, P.M.

    1999-01-01

    We review several methods for calculating the time development of the internal state and the external motion of atoms in near-resonant light fields, with emphasis on studying the focussing of atomic beams into microscopic and potentially nanoscopic patterns. Three different approaches are considered: two-level semiclassical, multi-level semiclassical, and the Monte Carlo wavefunction method. The two-level semiclassical technique of McClelland and Scheinfein (1991) and McClelland (1995) is extended to three dimensions, and used to calculate the trajectories of atoms and the imaging properties of a simple lens formed from a near-resonant travelling TEM 01 mode laser. The model is then extended to multi-level atoms, where we calculate the density matrix for the internal state of a sample of thermal atoms in a standing wave, and show how cooling processes can be simulated. Finally, we use the Monte Carlo wavefunction method to calculate the internal state of the atom, and compare the results and required computation time to those of the multi-level semiclassical technique. (authors)

  1. In vitro reinforcement of hippocampal bursting: a search for Skinner's atoms of behavior.

    OpenAIRE

    Stein, L; Xue, B G; Belluzzi, J D

    1994-01-01

    A novel "in vitro reinforcement" paradigm was used to investigate Skinner's (1953) hypotheses (a) that operant behavior is made up of infinitesimal "response elements" or "behavioral atoms" and (b) that these very small units, and not whole responses, are the functional units of reinforcement. Our tests are based on the assumption that behavioral atoms may plausibly be represented at the neural level by individual cellular responses. As a first approach, we attempted to reinforce the bursting...

  2. Using simulation to isolate physician variation in intensive care unit admission decision making for critically ill elders with end-stage cancer: a pilot feasibility study.

    Science.gov (United States)

    Barnato, Amber E; Hsu, Heather E; Bryce, Cindy L; Lave, Judith R; Emlet, Lillian L; Angus, Derek C; Arnold, Robert M

    2008-12-01

    To determine the feasibility of high-fidelity simulation for studying variation in intensive care unit admission decision making for critically ill elders with end-stage cancer. Mixed qualitative and quantitative analysis of physician subjects participating in a simulation scenario using hospital set, actors, medical chart, and vital signs tracings. The simulation depicted a 78-yr-old man with metastatic gastric cancer, life-threatening hypoxia most likely attributable to cancer progression, and stable preferences to avoid intensive care unit admission and intubation. Two independent raters assessed the simulations and subjects completed a postsimulation web-based survey and debriefing interview. Peter M. Winter Institute for Simulation Education and Research at the University of Pittsburgh. Twenty-seven hospital-based attending physicians, including 6 emergency physicians, 13 hospitalists, and 8 intensivists. Outcomes included qualitative report of clinical verisimilitude during the debriefing interview, survey-reported diagnosis and prognosis, and observed treatment decisions. Independent variables included physician demographics, risk attitude, and reactions to uncertainty. All (100%) reported that the case and simulation were highly realistic, and their diagnostic and prognostic assessments were consistent with our intent. Eight physicians (29.6%) admitted the patient to the intensive care unit. Among the eight physicians who admitted the patient to the intensive care unit, three (37%) initiated palliation, two (25%) documented the patient's code status (do not intubate/do not resuscitate), and one intubated the patient. Among the 19 physicians who did not admit the patient to the intensive care unit, 13 (68%) initiated palliation and 5 (42%) documented code status. Intensivists and emergency physicians (p = 0.048) were more likely to admit the patient to the intensive care unit. Years since medical school graduation were inversely associated with the

  3. Thermonuclear Propaganda: Presentations of Nuclear Strategy in the Early Atomic Age

    Science.gov (United States)

    2014-06-01

    United States of the epoch of total war in the 20th century took responsibility for educating its population and ensuring they were behind its... comics .17 One scholar of atomic culture noted the ambiguity of the duality of the atomic age as a central tenant to building the “most powerful of all...2004). 18 Ferenc Morton Szasz, Atomic Comics : Cartoonists Confront the Nuclear World (Reno, NV: University of Nevada Press, 2012), 135. 19 Ibid

  4. Long time scale simulation of a grain boundary in copper

    DEFF Research Database (Denmark)

    Pedersen, A.; Henkelman, G.; Schiøtz, Jakob

    2009-01-01

    A general, twisted and tilted, grain boundary in copper has been simulated using the adaptive kinetic Monte Carlo method to study the atomistic structure of the non-crystalline region and the mechanism of annealing events that occur at low temperature. The simulated time interval spanned 67 mu s...... was also observed. In the final low-energy configurations, the thickness of the region separating the crystalline grains corresponds to just one atomic layer, in good agreement with reported experimental observations. The simulated system consists of 1307 atoms and atomic interactions were described using...

  5. Synthesis and atomic structure determination of Al8V5 gamma-brass

    International Nuclear Information System (INIS)

    Mizutani, Uichiro

    2006-01-01

    Many structurally complex compounds like quasicrystals and their approximants are known to be stabilized at a particular electron per atom ratio e/a, regardless of constituent elements involved. This has been often referred to as the Hume-Rothery electron concentration rule. We consider the understanding of the Hume-Rothery stabilization mechanism to be best deepened by performing both ab initio LMTO-ASA and FLAPW band calculations for the complex compound whose atomic structure is experimentally determined. Admittedly, however, a computing time increases rapidly beyond practical level with increasing the number of atoms in a unit cell. Among various candidates, we chose a series of gamma-brasses containing 52 atoms in a unit cell by taking a full advantage of the facts that it exists in as many as 24 binary alloy systems and that its unit cell is just in size to be handled even in more time-consuming FLAPW method. We have so far studied the stability mechanism of Cu 5 Zn 8 and Cu 9 Al 4 , both being regarded as its prototype, and TM 2 Zn 11 gamma-brasses containing late transition elements TM=Fe, Co, Ni and Pd. In the present work, we chose the gamma-brass consisting of early transition metal element V and trivalent element Al. An almost single phase Al 8 V 5 gamma-brass was ultimately synthesized by overcoming metallurgical difficulties encountered. Its atomic structure was determined by using the Brandon model as a starting structure in the Rietveld structure analysis for powdered diffraction spectra taken at the beam line BL02B2 of 8 GeV synchrotron radiation facility, SPring-8, Japan. The atomic structure suitable for band calculations was then proposed by eliminating quenched-in chemical disorder, i.e., partial mixing of Al and V atoms at given sites with minimum sacrifice. (author)

  6. FINAL–REPORT NO. 2: INDEPENDENT CONFIRMATORY SURVEY SUMMARY AND RESULTS FOR THE ENRICO FERMI ATOMIC POWER PLANT, UNIT 1, NEWPORT, MICHIGAN (DOCKET NO. 50 16; RFTA 10-004)

    Energy Technology Data Exchange (ETDEWEB)

    Erika Bailey

    2011-07-07

    The Enrico Fermi Atomic Power Plant, Unit 1 (Fermi 1) was a fast breeder reactor design that was cooled by sodium and operated at essentially atmospheric pressure. On May 10, 1963, the Atomic Energy Commission (AEC) granted an operating license, DPR-9, to the Power Reactor Development Company (PRDC), a consortium specifically formed to own and operate a nuclear reactor at the Fermi 1 site. The reactor was designed for a maximum capability of 430 megawatts (MW); however, the maximum reactor power with the first core loading (Core A) was 200 MW. The primary system was filled with sodium in December 1960 and criticality was achieved in August 1963.

  7. Laser-assisted atom-atom collisions

    International Nuclear Information System (INIS)

    Roussel, F.

    1984-01-01

    The basic layer-assisted atom-atom collision processes are reviewed in order to get a simpler picture of the main physical facts. The processes can be separated into two groups: optical collisions where only one atom is changing state during the collision, the other acting as a spectator atom, and radiative collisions where the states of the two atoms are changing during the collision. All the processes can be interpreted in terms of photoexcitation of the quasimolecule formed during the collisional process. (author)

  8. Feedback control of atomic motion in an optical lattice

    International Nuclear Information System (INIS)

    Morrow, N.V.; Dutta, S.K.; Raithel, G.

    2002-01-01

    We demonstrate a real-time feedback scheme to manipulate wave-packet oscillations of atoms in an optical lattice. The average position of the atoms in the lattice wells is measured continuously and nondestructively. A feedback loop processes the position signal and translates the lattice potential. Depending on the feedback loop characteristics, we find amplification, damping, or an entire alteration of the wave-packet oscillations. Our results are well supported by simulations

  9. Detection of gas atoms with carbon nanotubes

    Science.gov (United States)

    Arash, B.; Wang, Q.

    2013-01-01

    Owning to their unparalleled sensitivity resolution, nanomechanical resonators have excellent capabilities in design of nano-sensors for gas detection. The current challenge is to develop new designs of the resonators for differentiating distinct gas atoms with a recognizably high sensitivity. In this work, the characteristics of impulse wave propagation in carbon nanotube-based sensors are investigated using molecular dynamics simulations to provide a new method for detection of noble gases. A sensitivity index based on wave velocity shifts in a single-walled carbon nanotube, induced by surrounding gas atoms, is defined to explore the efficiency of the nano-sensor. The simulation results indicate that the nano-sensor is able to differentiate distinct noble gases at the same environmental temperature and pressure. The inertia and the strengthening effects by the gases on wave characteristics of carbon nanotubes are particularly discussed, and a continuum mechanics shell model is developed to interpret the effects.

  10. Planning intensive care unit design using computer simulation modeling: optimizing integration of clinical, operational, and architectural requirements.

    Science.gov (United States)

    OʼHara, Susan

    2014-01-01

    Nurses have increasingly been regarded as critical members of the planning team as architects recognize their knowledge and value. But the nurses' role as knowledge experts can be expanded to leading efforts to integrate the clinical, operational, and architectural expertise through simulation modeling. Simulation modeling allows for the optimal merge of multifactorial data to understand the current state of the intensive care unit and predict future states. Nurses can champion the simulation modeling process and reap the benefits of a cost-effective way to test new designs, processes, staffing models, and future programming trends prior to implementation. Simulation modeling is an evidence-based planning approach, a standard, for integrating the sciences with real client data, to offer solutions for improving patient care.

  11. Methods of channeling simulation

    International Nuclear Information System (INIS)

    Barrett, J.H.

    1989-06-01

    Many computer simulation programs have been used to interpret experiments almost since the first channeling measurements were made. Certain aspects of these programs are important in how accurately they simulate ions in crystals; among these are the manner in which the structure of the crystal is incorporated, how any quantity of interest is computed, what ion-atom potential is used, how deflections are computed from the potential, incorporation of thermal vibrations of the lattice atoms, correlations of thermal vibrations, and form of stopping power. Other aspects of the programs are included to improve the speed; among these are table lookup, importance sampling, and the multiparameter method. It is desirable for programs to facilitate incorporation of special features of interest in special situations; examples are relaxations and enhanced vibrations of surface atoms, easy substitution of an alternate potential for comparison, change of row directions from layer to layer in strained-layer lattices, and different vibration amplitudes for substitutional solute or impurity atoms. Ways of implementing all of these aspects and features and the consequences of them will be discussed. 30 refs., 3 figs

  12. Role of Self-Interstitial Atoms on the High Temperature Properties of Metals

    International Nuclear Information System (INIS)

    Nordlund, K.; Averback, R.S.

    1998-01-01

    Equilibrium concentrations of self-interstitial atoms and divacancies have been determined in Cu by molecular dynamics computer simulations using embedded atom potentials. Near the melting temperature these concentrations are both ∼10 -6 . Owing to the higher mobility of the interstitial atoms, however, they contribute more to diffusion. In perfect, or pulse-heated crystals, spontaneous Frenkel pair production results in even higher interstitial concentrations. copyright 1998 The American Physical Society

  13. Efficient particle-in-cell simulation of auroral plasma phenomena using a CUDA enabled graphics processing unit

    Science.gov (United States)

    Sewell, Stephen

    This thesis introduces a software framework that effectively utilizes low-cost commercially available Graphic Processing Units (GPUs) to simulate complex scientific plasma phenomena that are modeled using the Particle-In-Cell (PIC) paradigm. The software framework that was developed conforms to the Compute Unified Device Architecture (CUDA), a standard for general purpose graphic processing that was introduced by NVIDIA Corporation. This framework has been verified for correctness and applied to advance the state of understanding of the electromagnetic aspects of the development of the Aurora Borealis and Aurora Australis. For each phase of the PIC methodology, this research has identified one or more methods to exploit the problem's natural parallelism and effectively map it for execution on the graphic processing unit and its host processor. The sources of overhead that can reduce the effectiveness of parallelization for each of these methods have also been identified. One of the novel aspects of this research was the utilization of particle sorting during the grid interpolation phase. The final representation resulted in simulations that executed about 38 times faster than simulations that were run on a single-core general-purpose processing system. The scalability of this framework to larger problem sizes and future generation systems has also been investigated.

  14. Analyzing the behavior and reliability of voting systems comprising tri-state units using enumerated simulation

    International Nuclear Information System (INIS)

    Yacoub, Sherif

    2003-01-01

    Voting is a common technique used in combining results from peer experts, for multiple purposes, and in a variety of domains. In distributed decision making systems, voting mechanisms are used to obtain a decision by incorporating the opinion of multiple units. Voting systems have many applications in fault tolerant systems, mutual exclusion in distributed systems, and replicated databases. We are specifically interested in voting systems as used in decision-making applications. In this paper, we describe a synthetic experimental procedure to study the behavior of a variety of voting system configurations using a simulator to: analyze the state of each expert, apply a voting mechanism, and analyze the voting results. We introduce an enumerated-simulation approach and compare it to existing mathematical approaches. The paper studies the following behaviors of a voting system: (1) the reliability of the voting system, R; (2) the probability of reaching a consensus, P c ; (3) certainty index, T; and (4) the confidence index, C. The configuration parameters controlling the analysis are: (1) the number of participating experts, N, (2) the possible output states of an expert, and (3) the probability distribution of each expert states. We illustrate the application of this approach to a voting system that consists of N units, each has three states: correct (success), wrong (failed), and abstain (did not produce an output). The final output of the decision-making (voting) system is correct if a consensus is reached on a correct unit output, abstain if all units abstain from voting, and wrong otherwise. We will show that using the proposed approach, we can easily conduct studies to unleash several behaviors of a decision-making system with tri-state experts

  15. Vision-Augmented Molecular Dynamics Simulation of Nanoindentation

    Directory of Open Access Journals (Sweden)

    Rajab Al-Sayegh

    2015-01-01

    Full Text Available We present a user-friendly vision-augmented technique to carry out atomic simulation using hand gestures. The system is novel in its concept as it enables the user to directly manipulate the atomic structures on the screen, in 3D space using hand gestures, allowing the exploration and visualisation of molecular interactions at different relative conformations. The hand gestures are used to pick and place atoms on the screen allowing thereby the ease of carrying out molecular dynamics simulation in a more efficient way. The end result is that users with limited expertise in developing molecular structures can now do so easily and intuitively by the use of body gestures to interact with the simulator to study the system in question. The proposed system was tested by simulating the crystal anisotropy of crystalline silicon during nanoindentation. A long-range (Screened bond order Tersoff potential energy function was used during the simulation which revealed the value of hardness and elastic modulus being similar to what has been found previously from the experiments. We anticipate that our proposed system will open up new horizons to the current methods on how an MD simulation is designed and executed.

  16. Exciton induced directed motion of unconstrained atoms in an ultracold gas

    Science.gov (United States)

    Leonhardt, K.; Wüster, S.; Rost, J. M.

    2017-03-01

    We demonstrate that through localised Rydberg excitation in a three-dimensional cold atom cloud atomic motion can be rendered directed and nearly confined to a plane, without spatial constraints for the motion of individual atoms. This enables creation and observation of non-adiabatic electronic Rydberg dynamics in atoms accelerated by dipole-dipole interactions under natural conditions. Using the full l = 0, 1 m=0,+/- 1 angular momentum state space, our simulations show that conical intersection crossings are clearly evident, both in atomic position information and excited state spectra of the Rydberg system. Hence, flexible Rydberg aggregates suggest themselves for probing quantum chemical effects in experiments on length scales much inflated as compared to a standard molecular situation.

  17. GENESIS: a hybrid-parallel and multi-scale molecular dynamics simulator with enhanced sampling algorithms for biomolecular and cellular simulations.

    Science.gov (United States)

    Jung, Jaewoon; Mori, Takaharu; Kobayashi, Chigusa; Matsunaga, Yasuhiro; Yoda, Takao; Feig, Michael; Sugita, Yuji

    2015-07-01

    GENESIS (Generalized-Ensemble Simulation System) is a new software package for molecular dynamics (MD) simulations of macromolecules. It has two MD simulators, called ATDYN and SPDYN. ATDYN is parallelized based on an atomic decomposition algorithm for the simulations of all-atom force-field models as well as coarse-grained Go-like models. SPDYN is highly parallelized based on a domain decomposition scheme, allowing large-scale MD simulations on supercomputers. Hybrid schemes combining OpenMP and MPI are used in both simulators to target modern multicore computer architectures. Key advantages of GENESIS are (1) the highly parallel performance of SPDYN for very large biological systems consisting of more than one million atoms and (2) the availability of various REMD algorithms (T-REMD, REUS, multi-dimensional REMD for both all-atom and Go-like models under the NVT, NPT, NPAT, and NPγT ensembles). The former is achieved by a combination of the midpoint cell method and the efficient three-dimensional Fast Fourier Transform algorithm, where the domain decomposition space is shared in real-space and reciprocal-space calculations. Other features in SPDYN, such as avoiding concurrent memory access, reducing communication times, and usage of parallel input/output files, also contribute to the performance. We show the REMD simulation results of a mixed (POPC/DMPC) lipid bilayer as a real application using GENESIS. GENESIS is released as free software under the GPLv2 licence and can be easily modified for the development of new algorithms and molecular models. WIREs Comput Mol Sci 2015, 5:310-323. doi: 10.1002/wcms.1220.

  18. Atom Skimmers and Atom Lasers Utilizing Them

    Science.gov (United States)

    Hulet, Randall; Tollett, Jeff; Franke, Kurt; Moss, Steve; Sackett, Charles; Gerton, Jordan; Ghaffari, Bita; McAlexander, W.; Strecker, K.; Homan, D.

    2005-01-01

    Atom skimmers are devices that act as low-pass velocity filters for atoms in thermal atomic beams. An atom skimmer operating in conjunction with a suitable thermal atomic-beam source (e.g., an oven in which cesium is heated) can serve as a source of slow atoms for a magneto-optical trap or other apparatus in an atomic-physics experiment. Phenomena that are studied in such apparatuses include Bose-Einstein condensation of atomic gases, spectra of trapped atoms, and collisions of slowly moving atoms. An atom skimmer includes a curved, low-thermal-conduction tube that leads from the outlet of a thermal atomic-beam source to the inlet of a magneto-optical trap or other device in which the selected low-velocity atoms are to be used. Permanent rare-earth magnets are placed around the tube in a yoke of high-magnetic-permeability material to establish a quadrupole or octupole magnetic field leading from the source to the trap. The atoms are attracted to the locus of minimum magnetic-field intensity in the middle of the tube, and the gradient of the magnetic field provides centripetal force that guides the atoms around the curve along the axis of the tube. The threshold velocity for guiding is dictated by the gradient of the magnetic field and the radius of curvature of the tube. Atoms moving at lesser velocities are successfully guided; faster atoms strike the tube wall and are lost from the beam.

  19. High performance direct gravitational N-body simulations on graphics processing units II: An implementation in CUDA

    NARCIS (Netherlands)

    Belleman, R.G.; Bédorf, J.; Portegies Zwart, S.F.

    2008-01-01

    We present the results of gravitational direct N-body simulations using the graphics processing unit (GPU) on a commercial NVIDIA GeForce 8800GTX designed for gaming computers. The force evaluation of the N-body problem is implemented in "Compute Unified Device Architecture" (CUDA) using the GPU to

  20. A design for a subminiature, low energy scanning electron microscope with atomic resolution

    International Nuclear Information System (INIS)

    Eastham, D. A.; Edmondson, P.; Greene, S.; Donnelly, S.; Olsson, E.; Svensson, K.; Bleloch, A.

    2009-01-01

    We describe a type of scanning electron microscope that works by directly imaging the electron field-emission sites on a nanotip. Electrons are extracted from the nanotip through a nanoscale aperture, accelerated in a high electric field, and focused to a spot using a microscale Einzel lens. If the whole microscope (accelerating section and lens) and the focal length are both restricted in size to below 10 μm, then computer simulations show that the effects of aberration are extremely small and it is possible to have a system with approximately unit magnification at electron energies as low as 300 eV. Thus a typical emission site of 1 nm diameter will produce an image of the same size, and an atomic emission site will give a resolution of 0.1-0.2 nm (1-2 A). Also, because the beam is not allowed to expand beyond 100 nm in diameter, the depth of field is large and the contribution to the beam spot size from chromatic aberrations is less than 0.02 nm (0.2 A) for 500 eV electrons. Since it is now entirely possible to make stable atomic sized emitters (nanopyramids), it is expected that this instrument will have atomic resolution. Furthermore the brightness of the beam is determined only by the field emission and can be up to 1x10 6 times larger than in a typical (high energy) electron microscope. The advantages of this low energy, bright-beam electron microscope with atomic resolution are described and include the possibility of it being used to rapidly sequence the human genome from a single strand of DNA as well as being able to identify atomic species directly from the elastic scattering of electrons