WorldWideScience

Sample records for multimillion atom simulations

  1. 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

  2. SELF-HEALING NANOMATERIALS: MULTIMILLION-ATOM REACTIVE MOLECULAR DYNAMICS SIMULATIONS

    Energy Technology Data Exchange (ETDEWEB)

    Hakamata, Tomoya [Kumamoto Univ., Kumamoto (Japan); Shimamura, Kohei [Kumamoto Univ., Kumamoto (Japan); Univ. of Southern California, Los Angeles, CA (United States); Kobe Univ., Kobe (Japan); Shimojo, Fuyuki [Kumamoto Univ., Kumamoto (Japan); Kalia, Rajiv K. [Univ. of Southern California, Los Angeles, CA (United States); Nakano, Aiichiro [Univ. of Southern California, Los Angeles, CA (United States); Vashishta, Priya [Univ. of Southern California, Los Angeles, CA (United States)

    2017-10-20

    Organometal halide perovskites are attracting great attention as promising material for solar cells because of their high power conversion efficiency. The high performance has been attributed to the existence of free charge carriers and their large diffusion lengths, but the nature of carrier transport at the atomistic level remains elusive. Here, nonadiabatic quantum molecular dynamics simulations elucidate the mechanisms underlying the excellent free-carrier transport in CH3NH3PbI3. Pb and I sublattices act as disjunct pathways for rapid and balanced transport of photoexcited electrons and holes, respectively, while minimizing efficiency-degrading charge recombination. On the other hand, CH3NH3 sublattice quickly screens out electrostatic electron-hole attraction to generate free carriers within 1 ps. Together this nano-architecture lets photoexcited electrons and holes dissociate instantaneously and travel far away to be harvested before dissipated as heat. As a result, this work provides much needed structure-property relationships and time-resolved information that potentially lead to rational design of efficient solar cells.

  3. Structure and Interface Properties of Nanophase Ceramics: Multimillion Particle Molecular-Dynamics Simulations on Parallel Computer

    National Research Council Canada - National Science Library

    Kalia, Rajiv

    1997-01-01

    Large-scale molecular-dynamics (MD) simulations were performed to investigate: (1) sintering process, structural correlations, and mechanical behavior including dynamic fracture in microporous and nanophase Si3N4...

  4. 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.))

  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. 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...

  7. 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

  8. 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

  9. 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 ...

  10. 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

  11. Climateprediction.com: Public Involvement, Multi-Million Member Ensembles and Systematic Uncertainty Analysis

    Science.gov (United States)

    Stainforth, D. A.; Allen, M.; Kettleborough, J.; Collins, M.; Heaps, A.; Stott, P.; Wehner, M.

    2001-12-01

    The climateprediction.com project is preparing to carry out the first systematic uncertainty analysis of climate forecasts using large ensembles of GCM climate simulations. This will be done by involving schools, businesses and members of the public, and utilizing the novel technology of distributed computing. Each participant will be asked to run one member of the ensemble on their PC. The model used will initially be the UK Met Office's Unified Model (UM). It will be run under Windows and software will be provided to enable those involved to view their model output as it develops. The project will use this method to carry out large perturbed physics GCM ensembles and thereby analyse the uncertainty in the forecasts from such models. Each participant/ensemble member will therefore have a version of the UM in which certain aspects of the model physics have been perturbed from their default values. Of course the non-linear nature of the system means that it will be necessary to look not just at perturbations to individual parameters in specific schemes, such as the cloud parameterization, but also to the many combinations of perturbations. This rapidly leads to the need for very large, perhaps multi-million member ensembles, which could only be undertaken using the distributed computing methodology. The status of the project will be presented and the Windows client will be demonstrated. In addition, initial results will be presented from beta test runs using a demo release for Linux PCs and Alpha workstations. Although small by comparison to the whole project, these pilot results constitute a 20-50 member perturbed physics climate ensemble with results indicating how climate sensitivity can be substantially affected by individual parameter values in the cloud scheme.

  12. 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.

  13. 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)

  14. 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

  15. 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.

  16. 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

  17. 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

  18. 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.

  19. 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

  20. 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...

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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

  7. 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

  8. 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.

  9. 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.

  10. 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)

  11. Orientation Dependence in Molecular Dynamics Simulations of Shocked Single Crystals

    International Nuclear Information System (INIS)

    Germann, Timothy C.; Holian, Brad Lee; Lomdahl, Peter S.; Ravelo, Ramon

    2000-01-01

    We use multimillion-atom molecular dynamics simulations to study shock wave propagation in fcc crystals. As shown recently, shock waves along the direction form intersecting stacking faults by slippage along {111} close-packed planes at sufficiently high shock strengths. We find even more interesting behavior of shocks propagating in other low-index directions: for the case, an elastic precursor separates the shock front from the slipped (plastic) region. Shock waves along the direction generate a leading solitary wave train, followed (at sufficiently high shock speeds) by an elastic precursor, and then a region of complex plastic deformation. (c) 2000 The American Physical Society

  12. 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.

  13. 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.

  14. 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.

  15. 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

  16. 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

  17. 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

  18. 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)

  19. 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

  20. 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

  1. 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)

  2. 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)

  3. Atoms

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  4. 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

  5. Time-efficient simulations of tight-binding electronic structures with Intel Xeon PhiTM many-core processors

    Science.gov (United States)

    Ryu, Hoon; Jeong, Yosang; Kang, Ji-Hoon; Cho, Kyu Nam

    2016-12-01

    Modelling of multi-million atomic semiconductor structures is important as it not only predicts properties of physically realizable novel materials, but can accelerate advanced device designs. This work elaborates a new Technology-Computer-Aided-Design (TCAD) tool for nanoelectronics modelling, which uses a sp3d5s∗ tight-binding approach to describe multi-million atomic structures, and simulate electronic structures with high performance computing (HPC), including atomic effects such as alloy and dopant disorders. Being named as Quantum simulation tool for Advanced Nanoscale Devices (Q-AND), the tool shows nice scalability on traditional multi-core HPC clusters implying the strong capability of large-scale electronic structure simulations, particularly with remarkable performance enhancement on latest clusters of Intel Xeon PhiTM coprocessors. A review of the recent modelling study conducted to understand an experimental work of highly phosphorus-doped silicon nanowires, is presented to demonstrate the utility of Q-AND. Having been developed via Intel Parallel Computing Center project, Q-AND will be open to public to establish a sound framework of nanoelectronics modelling with advanced HPC clusters of a many-core base. With details of the development methodology and exemplary study of dopant electronics, this work will present a practical guideline for TCAD development to researchers in the field of computational nanoelectronics.

  6. 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.

  7. 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 ...

  8. 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

  9. 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.

  10. 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...

  11. 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)].

  12. 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.

  13. 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

  14. 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.

  15. Atom

    International Nuclear Information System (INIS)

    Auffray, J.P.

    1997-01-01

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

  16. 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....

  17. Thermodynamics of small clusters of atoms: A molecular dynamics simulation

    DEFF Research Database (Denmark)

    Damgaard Kristensen, W.; Jensen, E. J.; Cotterill, Rodney M J

    1974-01-01

    The thermodynamic properties of clusters containing 55, 135, and 429 atoms have been calculated using the molecular dynamics method. Structural and vibrational properties of the clusters were examined at different temperatures in both the solid and the liquid phase. The nature of the melting...... transition was investigated, and a number of properties, such as melting temperature, latent heat of melting, and premelting phenomena, were found to vary with cluster size. These properties were also found to depend on the structure of the solid phase. In this phase the configuration of lowest free energy...

  18. Computer simulation of liquid cesium using embedded atom model

    International Nuclear Information System (INIS)

    Belashchenko, D K; Nikitin, N Yu

    2008-01-01

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

  19. 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)

  20. Molecular dynamics simulations of lipid vesicle fusion in atomic detail

    NARCIS (Netherlands)

    Knecht, Volker; Marrink, Siewert-Jan

    The fusion of a membrane-bounded vesicle with a target membrane is a key step in intracellular trafficking, exocytosis, and drug delivery. Molecular dynamics simulations have been used to study the fusion of small unilamellar vesicles composed of a dipalmitoyl-phosphatidylcholine (DPPC)/palmitic

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2017-01-06

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

  2. Hierarchical Petascale Simulation Framework for Stress Corrosion Cracking

    Energy Technology Data Exchange (ETDEWEB)

    Vashishta, Priya

    2014-12-01

    Reaction Dynamics in Energetic Materials: Detonation is a prototype of mechanochemistry, in which mechanically and thermally induced chemical reactions far from equilibrium exhibit vastly different behaviors. It is also one of the hardest multiscale physics problems, in which diverse length and time scales play important roles. The CACS group has performed multimillion-atom reactive MD simulations to reveal a novel two-stage reaction mechanism during the detonation of cyclotrimethylenetrinitramine (RDX) crystal. Rapid production of N2 and H2O within ~10 ps is followed by delayed production of CO molecules within ~ 1 ns. They found that further decomposition towards the final products is inhibited by the formation of large metastable C- and O-rich clusters with fractal geometry. The CACS group has also simulated the oxidation dynamics of close-packed aggregates of aluminum nanoparticles passivated by oxide shells. Their simulation results suggest an unexpectedly active role of the oxide shell as a nanoreactor.

  3. 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.

  4. 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

  5. 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.

  6. Computer simulation of atomic collision processes in solids

    International Nuclear Information System (INIS)

    Robinson, M.T.

    1992-11-01

    Computer simulation is a major tool for studying the interactions of swift ions with solids which underlie processes such as particle backscattering, ion implantation, radiation damage, and sputtering. Numerical models are classed as molecular dynamics or binary collision models, along with some intermediate types. Binary collision models are divided into those for crystalline targets and those for structureless ones. The foundations of such models are reviewed, including interatomic potentials, electron excitations, and relationships among the various types of codes. Some topics of current interest are summarized

  7. Beyond Modeling: All-Atom Olfactory Receptor Model Simulations

    Directory of Open Access Journals (Sweden)

    Peter C Lai

    2012-05-01

    Full Text Available Olfactory receptors (ORs are a type of GTP-binding protein-coupled receptor (GPCR. These receptors are responsible for mediating the sense of smell through their interaction with odor ligands. OR-odorant interactions marks the first step in the process that leads to olfaction. Computational studies on model OR structures can validate experimental functional studies as well as generate focused and novel hypotheses for further bench investigation by providing a view of these interactions at the molecular level. Here we have shown the specific advantages of simulating the dynamic environment that is associated with OR-odorant interactions. We present a rigorous methodology that ranges from the creation of a computationally-derived model of an olfactory receptor to simulating the interactions between an OR and an odorant molecule. Given the ubiquitous occurrence of GPCRs in the membranes of cells, we anticipate that our OR-developed methodology will serve as a model for the computational structural biology of all GPCRs.

  8. SIMULATION OF ENERGETIC NEUTRAL ATOMS FROM SOLAR ENERGETIC PARTICLES

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Linghua [Institute of Space Physics and Applied Technology, Peking University, Beijing 100871 (China); Li, Gang [Department of Space Science and CSPAR, University of Alabama in Huntsville, Huntsville, AL 35899 (United States); Shih, Albert Y. [Solar Physics Laboratory, NASA Goddard Space Flight Center, Greenbelt, MD 20770 (United States); Lin, Robert P. [Space Sciences Laboratory, University of California, Berkeley, CA 94720-7450 (United States); Wimmer-Schweingruber, Robert F., E-mail: wanglhwang@gmail.com [Institut fuer Experimentelle und Angewandte Physik, University of Kiel, Leibnizstrasse 11, D-24118 Kiel (Germany)

    2014-10-01

    Energetic neutral atoms (ENAs) provide the only way to observe the acceleration site of coronal-mass-ejection-driven (CME-driven) shock-accelerated solar energetic particles (SEPs). In gradual SEP events, energetic protons can charge exchange with the ambient solar wind or interstellar neutrals to become ENAs. Assuming a CME-driven shock with a constant speed of 1800 km s{sup –1} and compression ratio of 3.5, propagating from 1.5 to 40 R{sub S} , we calculate the accelerated SEPs at 5-5000 keV and the resulting ENAs via various charge-exchange interactions. Taking into account the ENA losses in the interplanetary medium, we obtain the flux-time profiles of these solar ENAs reaching 1 AU. We find that the arriving ENAs at energies above ∼100 keV show a sharply peaked flux-time profile, mainly originating from the shock source below 5 R{sub S} , whereas the ENAs below ∼20 keV have a flat-top time profile, mostly originating from the source beyond 10 R{sub S} . Assuming the accelerated protons are effectively trapped downstream of the shock, we can reproduce the STEREO ENA fluence observations at ∼2-5 MeV/nucleon. We also estimate the flux of ENAs coming from the charge exchange of energetic storm protons, accelerated by the fast CME-driven shock near 1 AU, with interstellar hydrogen and helium. Our results suggest that appropriate instrumentation would be able to detect ENAs from SEPs and to even make ENA images of SEPs at energies above ∼10-20 keV.

  9. 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

  10. 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.

  11. 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.

  12. 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)

  13. 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...

  14. 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 ...

  15. 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

  16. 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.

  17. 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.

  18. 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)

  19. 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)

  20. 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)

  1. 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.

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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)

  8. 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)

  9. 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)

  10. 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

  11. 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.

  12. 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

  13. 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.

  14. 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)

  15. 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)

  16. 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.

  17. 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.

  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. 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.)

  20. 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

  1. 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

  2. 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.

  3. 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)

  4. 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.

  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. 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)

  7. 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.

  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. 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.

  10. 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...

  11. 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)

  12. 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.

  13. 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.).

  14. 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.

  15. 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)

  16. 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)

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. 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.)

  6. 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

  7. 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…

  8. 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

  9. Simulation-based evaluation of a cold atom interferometry gradiometer concept for gravity field recovery

    Science.gov (United States)

    Douch, Karim; Wu, Hu; Schubert, Christian; Müller, Jürgen; Pereira dos Santos, Franck

    2018-03-01

    The prospects of future satellite gravimetry missions to sustain a continuous and improved observation of the gravitational field have stimulated studies of new concepts of space inertial sensors with potentially improved precision and stability. This is in particular the case for cold-atom interferometry (CAI) gradiometry which is the object of this paper. The performance of a specific CAI gradiometer design is studied here in terms of quality of the recovered gravity field through a closed-loop numerical simulation of the measurement and processing workflow. First we show that mapping the time-variable field on a monthly basis would require a noise level below 5mE /√{Hz } . The mission scenarios are therefore focused on the static field, like GOCE. Second, the stringent requirement on the angular velocity of a one-arm gradiometer, which must not exceed 10-6 rad/s, leads to two possible modes of operation of the CAI gradiometer: the nadir and the quasi-inertial mode. In the nadir mode, which corresponds to the usual Earth-pointing satellite attitude, only the gradient Vyy , along the cross-track direction, is measured. In the quasi-inertial mode, the satellite attitude is approximately constant in the inertial reference frame and the 3 diagonal gradients Vxx,Vyy and Vzz are measured. Both modes are successively simulated for a 239 km altitude orbit and the error on the recovered gravity models eventually compared to GOCE solutions. We conclude that for the specific CAI gradiometer design assumed in this paper, only the quasi-inertial mode scenario would be able to significantly outperform GOCE results at the cost of technically challenging requirements on the orbit and attitude control.

  10. 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

  11. 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

  12. 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.

  13. 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.

  14. Molecular dynamics for near melting temperatures simulations of metals using modified embedded-atom method

    Science.gov (United States)

    Etesami, S. Alireza; Asadi, Ebrahim

    2018-01-01

    Availability of a reliable interatomic potential is one of the major challenges in utilizing molecular dynamics (MD) for simulations of metals at near the melting temperatures and melting point (MP). Here, we propose a novel approach to address this challenge in the concept of modified-embedded-atom (MEAM) interatomic potential; also, we apply the approach on iron, nickel, copper, and aluminum as case studies. We propose adding experimentally available high temperature elastic constants and MP of the element to the list of typical low temperature properties used for the development of MD interatomic potential parameters. We show that the proposed approach results in a reasonable agreement between the MD calculations of melting properties such as latent heat, expansion in melting, liquid structure factor, and solid-liquid interface stiffness and their experimental/computational counterparts. Then, we present the physical properties of mentioned elements near melting temperatures using the new MEAM parameters. We observe that the behavior of elastic constants, heat capacity and thermal linear expansion coefficient at room temperature compared to MP follows an empirical linear relation (α±β × MP) for transition metals. Furthermore, a linear relation between the tetragonal shear modulus and the enthalpy change from room temperature to MP is observed for face-centered cubic materials.

  15. All-Atom Molecular Dynamics Simulation of Protein Translocation through an α-Hemolysin Nanopore

    KAUST Repository

    Di Marino, Daniele

    2015-08-06

    © 2015 American Chemical Society. Nanopore sensing is attracting the attention of a large and varied scientific community. One of the main issues in nanopore sensing is how to associate the measured current signals to specific features of the molecule under investigation. This is particularly relevant when the translocating molecule is a protein and the pore is sufficiently narrow to necessarily involve unfolding of the translocating protein. Recent experimental results characterized the cotranslocational unfolding of Thioredoxin (Trx) passing through an α-hemolisin pore, providing evidence for the existence of a multistep process. In this study we report the results of all-atom molecular dynamics simulations of the same system. Our data indicate that Trx translocation involves two main barriers. The first one is an unfolding barrier associated with a translocation intermediate where the N-terminal region of Trx is stuck at the pore entrance in a conformation that strongly resembles the native one. After the abrupt unfolding of the N-terminal region, the Trx enters the α-hemolisin vestibule. During this stage, the constriction is occupied not only by the translocating residue but also by a hairpin-like structure forming a tangle in the constriction. The second barrier is associated with the disentangling of this region.

  16. All-Atom Molecular Dynamics Simulation of Protein Translocation through an α-Hemolysin Nanopore

    KAUST Repository

    Di Marino, Daniele; Bonome, Emma Letizia; Tramontano, Anna; Chinappi, Mauro

    2015-01-01

    © 2015 American Chemical Society. Nanopore sensing is attracting the attention of a large and varied scientific community. One of the main issues in nanopore sensing is how to associate the measured current signals to specific features of the molecule under investigation. This is particularly relevant when the translocating molecule is a protein and the pore is sufficiently narrow to necessarily involve unfolding of the translocating protein. Recent experimental results characterized the cotranslocational unfolding of Thioredoxin (Trx) passing through an α-hemolisin pore, providing evidence for the existence of a multistep process. In this study we report the results of all-atom molecular dynamics simulations of the same system. Our data indicate that Trx translocation involves two main barriers. The first one is an unfolding barrier associated with a translocation intermediate where the N-terminal region of Trx is stuck at the pore entrance in a conformation that strongly resembles the native one. After the abrupt unfolding of the N-terminal region, the Trx enters the α-hemolisin vestibule. During this stage, the constriction is occupied not only by the translocating residue but also by a hairpin-like structure forming a tangle in the constriction. The second barrier is associated with the disentangling of this region.

  17. 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.

  18. 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.

  19. Optimal Ge/SiGe nanofin geometries for hole mobility enhancement: Technology limit from atomic simulations

    Science.gov (United States)

    Vedula, Ravi Pramod; Mehrotra, Saumitra; Kubis, Tillmann; Povolotskyi, Michael; Klimeck, Gerhard; Strachan, Alejandro

    2015-05-01

    We use first principles simulations to engineer Ge nanofins for maximum hole mobility by controlling strain tri-axially through nano-patterning. Large-scale molecular dynamics predict fully relaxed, atomic structures for experimentally achievable nanofins, and orthogonal tight binding is used to obtain the corresponding electronic structure. Hole transport properties are then obtained via a linearized Boltzmann formalism. This approach explicitly accounts for free surfaces and associated strain relaxation as well as strain gradients which are critical for quantitative predictions in nanoscale structures. We show that the transverse strain relaxation resulting from the reduction in the aspect ratio of the fins leads to a significant enhancement in phonon limited hole mobility (7× over unstrained, bulk Ge, and 3.5× over biaxially strained Ge). Maximum enhancement is achieved by reducing the width to be approximately 1.5 times the height and further reduction in width does not result in additional gains. These results indicate significant room for improvement over current-generation Ge nanofins, provide geometrical guidelines to design optimized geometries and insight into the physics behind the significant mobility enhancement.

  20. Optimal Ge/SiGe nanofin geometries for hole mobility enhancement: Technology limit from atomic simulations

    International Nuclear Information System (INIS)

    Vedula, Ravi Pramod; Mehrotra, Saumitra; Kubis, Tillmann; Povolotskyi, Michael; Klimeck, Gerhard; Strachan, Alejandro

    2015-01-01

    We use first principles simulations to engineer Ge nanofins for maximum hole mobility by controlling strain tri-axially through nano-patterning. Large-scale molecular dynamics predict fully relaxed, atomic structures for experimentally achievable nanofins, and orthogonal tight binding is used to obtain the corresponding electronic structure. Hole transport properties are then obtained via a linearized Boltzmann formalism. This approach explicitly accounts for free surfaces and associated strain relaxation as well as strain gradients which are critical for quantitative predictions in nanoscale structures. We show that the transverse strain relaxation resulting from the reduction in the aspect ratio of the fins leads to a significant enhancement in phonon limited hole mobility (7× over unstrained, bulk Ge, and 3.5× over biaxially strained Ge). Maximum enhancement is achieved by reducing the width to be approximately 1.5 times the height and further reduction in width does not result in additional gains. These results indicate significant room for improvement over current-generation Ge nanofins, provide geometrical guidelines to design optimized geometries and insight into the physics behind the significant mobility enhancement

  1. Optimal Ge/SiGe nanofin geometries for hole mobility enhancement: Technology limit from atomic simulations

    Energy Technology Data Exchange (ETDEWEB)

    Vedula, Ravi Pramod; Mehrotra, Saumitra; Kubis, Tillmann; Povolotskyi, Michael; Klimeck, Gerhard [School of Electrical and Computer Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Strachan, Alejandro, E-mail: strachan@purdue.edu [School of Materials Engineering and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907 (United States)

    2015-05-07

    We use first principles simulations to engineer Ge nanofins for maximum hole mobility by controlling strain tri-axially through nano-patterning. Large-scale molecular dynamics predict fully relaxed, atomic structures for experimentally achievable nanofins, and orthogonal tight binding is used to obtain the corresponding electronic structure. Hole transport properties are then obtained via a linearized Boltzmann formalism. This approach explicitly accounts for free surfaces and associated strain relaxation as well as strain gradients which are critical for quantitative predictions in nanoscale structures. We show that the transverse strain relaxation resulting from the reduction in the aspect ratio of the fins leads to a significant enhancement in phonon limited hole mobility (7× over unstrained, bulk Ge, and 3.5× over biaxially strained Ge). Maximum enhancement is achieved by reducing the width to be approximately 1.5 times the height and further reduction in width does not result in additional gains. These results indicate significant room for improvement over current-generation Ge nanofins, provide geometrical guidelines to design optimized geometries and insight into the physics behind the significant mobility enhancement.

  2. Image simulation and surface reconstruction of undercut features in atomic force microscopy

    Science.gov (United States)

    Qian, Xiaoping; Villarrubia, John; Tian, Fenglei; Dixson, Ronald

    2007-03-01

    CD-AFMs (critical dimension atomic force microscopes) are instruments with servo-control of the tip in more than one direction. With appropriately "boot-shaped" or flared tips, such instruments can image vertical or even undercut features. As with any AFM, the image is a dilation of the sample shape with the tip shape. Accurate extraction of the CD requires a correction for the tip effect. Analytical methods to correct images for the tip shape have been available for some time for the traditional (vertical feedback only) AFMs, but were until recently unavailable for instruments with multi-dimensional feedback. Dahlen et al. [J. Vac. Sci. Technol. B23, pp. 2297-2303, (2005)] recently introduced a swept-volume approach, implemented for 2-dimensional (2D) feedback. It permits image simulation and sample reconstruction, techniques previously developed for the traditional instruments, to be extended for the newer tools. We have introduced [X. Qian and J. S. Villarrubia, Ultramicroscopy, in press] an alternative dexel-based method, that does the same in either 2D or 3D. This paper describes the application of this method to sample shapes of interest in semiconductor manufacturing. When the tip shape is known (e.g., by prior measurement using a tip characterizer) a 3D sample surface may be reconstructed from its 3D image. Basing the CD measurement upon such a reconstruction is shown here to remove some measurement artifacts that are not removed (or are incompletely removed) by the existing measurement procedures.

  3. 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)

  4. 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

  5. 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.

  6. Atomic scale numerical simulation study of elementary mechanisms of plasticity in aluminium and copper

    International Nuclear Information System (INIS)

    Aslanides, Antoine

    1998-01-01

    This study deals with elementary mechanisms of plasticity, such as the dissociation of a perfect edge dislocation into Shockley partials, the annihilation of dislocation dipoles and the interaction between a dislocation and an interface (free surface and grain boundary). Dislocation core effects are expected to influence crucially these interactions. A deeper understanding of these situations is thus achieved by resorting to an atomistic numerical approach, the application of the elastic theory of dislocations being no longer justified. Two FCC metals are considered: aluminium and copper, with respectively a small and a large dissociation width. An empirical potential for aluminium was designed to study the perfect as well as the dissociated states of the dislocation. The results are compared to the ones obtained with the interaction model for copper, for both the edge and the screw characters. The obtained core radius value ensures the continuity between the atomic and the elastic treatments. The calculations concerning edge dislocation dipole configurations show that there exists a critical distance between the glide planes of the two constitutive dislocations under which a spontaneous recombination occurs. We then compute the variation of the excess energy associated to the gradual approach of an edge dislocation toward the free surface of a crystal. An estimation of the energy required for the introduction of a dislocation in a thin film is obtained. The study of the interaction between a dislocation and a tilt grain boundary shows that the dislocation is absorbed in the interface, the stress required for its extraction being rather large. Finally, by proceeding to the simulation of a tensile test, we demonstrate that the surface steps constitute favoured sites for the nucleation of the dislocations. (author) [fr

  7. Simulation of N-atom production in dielectric-barrier discharge in nitrogen at atmospheric pressure

    International Nuclear Information System (INIS)

    Tsyganov, Dmitry; Pancheshnyi, Sergey

    2012-01-01

    A plasma-chemical model of atomic nitrogen production in a Townsend dielectric-barrier discharge in nitrogen at atmospheric pressure is presented. On the basis of the comparison with measured densities, a significant discrepancy between the calculated and the measured production rate of nitrogen atoms is observed and discussed. (paper)

  8. 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.

  9. 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

  10. 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

  11. 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.

  12. 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.

  13. 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)

  14. 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)

  15. 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.

  16. Monte Carlo simulation study of the positron contribution to displacements per atom production in YBCO superconductors

    International Nuclear Information System (INIS)

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

    2008-01-01

    The contribution from positrons to the displacements per atom (dpa) distribution induced by the gamma irradiation on YBCO superconducting slabs is presented. The procedure implemented previously by the authors was adapted to take into account the contribution from positrons to dpa induced by the gamma radiation. The results show that, when positrons are considered in the atom displacement process, the total dpa almost doubles at 10 MeV of incident gamma radiation. At that energy positrons contribute 7% more to the total dpa than electrons, although electrons maintain having the highest contribution up to about 8 MeV.

  17. 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

  18. Simulations of quantum transport in nanoscale systems: application to atomic gold and silver wires

    DEFF Research Database (Denmark)

    Mozos, J.L.; Ordejon, P.; Brandbyge, Mads

    2002-01-01

    . The potential drop profile and induced electronic current (and therefore the conductance) are obtained from first principles. The method takes into account the atomic structure of both the nanoscale structure and the semi-infinite electrodes through which the potential is applied. Non-equilibrium Green......'s function techniques are used to calculate the quantum conductance. Here we apply the method to the study of the electronic transport in wires of gold and silver with atomic thickness. We show the results of our calculations, and compare with some of the abundant experimental data on these systems....

  19. 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

  20. Spontaneous emission spectra and simulating multiple spontaneous generation coherence in a five-level atomic medium

    International Nuclear Information System (INIS)

    Li Jiahua; Liu Jibing; Qi Chunchao; Chen Aixi

    2006-01-01

    We investigate the features of the spontaneous emission spectra in a coherently driven cold five-level atomic system by means of a radio frequency (rf) or microwave field driving a hyperfine transition within the ground state. It is shown that a few interesting phenomena such as spectral-line narrowing, spectral-line enhancement, spectral-line suppression, and spontaneous emission quenching can be realized by modulating the frequency and intensity of the rf-driving field in our system. In the dressed-state picture of the coupling and rf-driving fields, we find that this coherently driven atomic system has three close-lying levels so that multiple spontaneously generated coherence (SGC) arises. Our considered atomic model can be found in real atoms, such as rubidium or sodium, so a corresponding experiment can be done to observe the expected phenomena related to SGC reported by Fountoulakis et al. [Phys. Rev. A 73, 033811 (2006)], since no rigorous conditions are required

  1. 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

  2. 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

  3. First-principles simulations on the new hybrid phases of germanene with alkali metal atoms coverage

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Jianmei [Hunan Key Laboratory for Computation and Simulation in Science and Engineering, School of Mathematics and Computational Science, Xiangtan University, Hunan 411105 (China); Tang, Chan; Zhong, Jianxin [Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, School of Physics and Optoelectronic Engineering, Xiangtan University, Hunan 411105 (China); Mao, Yuliang, E-mail: ylmao@xtu.edu.cn [Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, School of Physics and Optoelectronic Engineering, Xiangtan University, Hunan 411105 (China)

    2016-01-01

    Graphical abstract: - Highlights: • The predicted new phase of complete lithiated germanene is more favorable to form than germanane. • Besides ionic interactions, covalent component in some extent leads the complete lithiated germanene into a semiconductor. • 2D phases of Ge{sub 2}X{sub 1} (X = Li, Na, K) are metallic with weak polarization. • Half-lithiated germanene exhibits local magnetic moments on the Ge atoms neighbored with Li adatoms. - Abstract: We present first-principles calculations of a new type hybrid phases composed by buckled germanene with saturated or half-saturated alkali metal atoms adsorption. Our energetics and electronic structure analysis suggests that adsorbed alkali metal atoms (Li, Na, K) can be used as covered adatoms to synthesize germanene-based new phases in two dimensional. The predicted new phases of Ge{sub 2}X{sub 2} and Ge{sub 2}X{sub 1} (X = Li, Na, K) relative to the single germanene sheet could exist at room temperature. The formation energy of Ge{sub 2}Li{sub 2} configuration obtained from complete lithiation is even more favorable than that of germanane. Charge transfer is significant between the alkali metal atoms and Ge, indicating the ionic interactions between them. Furthermore, our charge density analysis indicates that covalent component in some extent exists in Ge{sub 2}X{sub 2} and Ge{sub 2}X{sub 1} (X = Li, Na, K) 2D phases, which even leads the complete lithiated germanene into a semiconductor with an energy gap of 0.14 eV. We report that 2D phases of Ge{sub 2}X{sub 1} (X = Li, Na, K) are metallic with weak polarization on the Fermi level and in unoccupied states. It is found that half-lithiated germanene exhibits local magnetic moments of 0.48 μ{sub B} on the Ge atoms neighbored with Li adatoms.

  4. Computer simulation of interstitial atom loop with vacancies in gamma-iron lattice

    International Nuclear Information System (INIS)

    Golubov, S.I.; Doronina, V.I.; Kaipetskaya, E.N.

    1985-01-01

    The interaction of vacanies and a dislocation loop has been investigated by the mashine stimulation method. The calculations have been performed by the variation method using the Jonson pair potential for gamma-iron. The interaction of a vacancy and a loop of interstitial atoms in the form of a regular hexagon has been investigated. The results obtained are compared with calculations in the elastic approximation

  5. Mechanisms of heterogeneous crystal growth in atomic systems: insights from computer simulations.

    Science.gov (United States)

    Gulam Razul, M S; Hendry, J G; Kusalik, P G

    2005-11-22

    In this paper we analyze the atomic-level structure of solid/liquid interfaces of Lennard-Jones fcc systems. The 001, 011, and 111 faces are examined during steady-state growth and melting of these crystals. The mechanisms of crystallization and melting are explored using averaged configurations generated during these steady-state runs, where subsequent tagging and labeling of particles at the interface provide many insights into the detailed atomic behavior at the freezing and melting interfaces. The interfaces are generally found to be rough and we observe the structure of freezing and melting interfaces to be very similar. Large structural fluctuations with solidlike and liquidlike characteristics are apparent in both the freezing and melting interfaces. The behavior at the interface observed under either growth or melting conditions reflects a competition between ordering and disordering processes. In addition, we observe atom hopping that imparts liquidlike characteristics to the solid side of the interfaces for all three crystal faces. Solid order is observed to extend as rough, three-dimensional protuberances through the interface, particularly for the 001 and 011 faces. We are also able to reconcile our different measures for the interfacial width and address the onset of asymmetry in the growth rates at high rates of crystal growth/melting.

  6. 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.

  7. 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.

  8. 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.

  9. 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.))

  10. 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.))

  11. 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)

  12. Atomic-scale simulation study of some bulk and interfacial properties of iron aluminium ordered alloys

    International Nuclear Information System (INIS)

    Besson, Remy

    1997-01-01

    A semi-empirical potential was designed for B 2 and DO 3 iron aluminides and used to study point defects and grain boundaries in these compounds. At low temperature, departure from B 2 stoichiometry is accommodated with antisite defects; when T increases, iron vacancies appear and defects have a trend to form clusters, the structure of which is very sensitive to this departure. Our calculations, relying on T = 0 K formation energies, predict the nature of major defects, but lead to underestimated quantitative results, which may point out the essential role of atomic vibrations. In the stoichiometric B 2 compound, the diffusion of both species is induced by four-jump cycles involving iron vacancies. Although the agreement between our calculated activation energies and other experiments is good, the calculated diffusion coefficients are below the experimental ones. Here again, this discrepancy may be put down to the overlooking of phonon contributions. The second application concerns the atomic structures of the [001] (310) symmetric tilt grain boundary in the B 2 and DO 3 compounds. At low temperature, in the stoichiometric B 2 compound, we obtain an iron-rich single stable structure (pseudo-symmetric), whose structure is strongly influenced by the bulk composition (with intergranular segregation of the major element). In the stoichiometric DO 3 compound, many energetically equivalent structures exist, all being systematically aluminium-rich. The study of the B 2 grain boundary structure at high temperature shows a phase transition favouring a symmetric structure. Its high excess energy at low temperature emphasizes the influence of atomic vibrations in the interfacial properties of B 2 Fe-Al compounds. (author) [fr

  13. Computer simulations of an oxygen inductively coupled plasma used for plasma-assisted atomic layer deposition

    International Nuclear Information System (INIS)

    Tinck, S; Bogaerts, A

    2011-01-01

    In this paper, an O 2 inductively coupled plasma used for plasma enhanced atomic layer deposition of Al 2 O 3 thin films is investigated by means of modeling. This work intends to provide more information about basic plasma properties such as species densities and species fluxes to the substrate as a function of power and pressure, which might be hard to measure experimentally. For this purpose, a hybrid model developed by Kushner et al is applied to calculate the plasma characteristics in the reactor volume for different chamber pressures ranging from 1 to 10 mTorr and different coil powers ranging from 50 to 500 W. Density profiles of the various oxygen containing plasma species are reported as well as fluxes to the substrate under various operating conditions. Furthermore, different orientations of the substrate, which can be placed vertically or horizontally in the reactor, are taken into account. In addition, special attention is paid to the recombination process of atomic oxygen on the different reactor walls under the stated operating conditions. From this work it can be concluded that the plasma properties change significantly in different locations of the reactor. The plasma density near the cylindrical coil is high, while it is almost negligible in the neighborhood of the substrate. Ion and excited species fluxes to the substrate are found to be very low and negligible. Finally, the orientation of the substrate has a minor effect on the flux of O 2 , while it has a significant effect on the flux of O. In the horizontal configuration, the flux of atomic oxygen can be up to one order of magnitude lower than in the vertical configuration.

  14. 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.

  15. Eigenstates and dynamics of Hooke's atom: Exact results and path integral simulations

    Science.gov (United States)

    Gholizadehkalkhoran, Hossein; Ruokosenmäki, Ilkka; Rantala, Tapio T.

    2018-05-01

    The system of two interacting electrons in one-dimensional harmonic potential or Hooke's atom is considered, again. On one hand, it appears as a model for quantum dots in a strong confinement regime, and on the other hand, it provides us with a hard test bench for new methods with the "space splitting" arising from the one-dimensional Coulomb potential. Here, we complete the numerous previous studies of the ground state of Hooke's atom by including the excited states and dynamics, not considered earlier. With the perturbation theory, we reach essentially exact eigenstate energies and wave functions for the strong confinement regime as novel results. We also consider external perturbation induced quantum dynamics in a simple separable case. Finally, we test our novel numerical approach based on real-time path integrals (RTPIs) in reproducing the above. The RTPI turns out to be a straightforward approach with exact account of electronic correlations for solving the eigenstates and dynamics without the conventional restrictions of electronic structure methods.

  16. 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.

  17. Atomic scale simulations of arsenic ion implantation and annealing in silicon

    International Nuclear Information System (INIS)

    Caturla, M.J.; Diaz de la Rubia, T.; Jaraiz, M.

    1995-01-01

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

  18. Simulation-based Extraction of Key Material Parameters from Atomic Force Microscopy

    Science.gov (United States)

    Alsafi, Huseen; Peninngton, Gray

    Models for the atomic force microscopy (AFM) tip and sample interaction contain numerous material parameters that are often poorly known. This is especially true when dealing with novel material systems or when imaging samples that are exposed to complicated interactions with the local environment. In this work we use Monte Carlo methods to extract sample material parameters from the experimental AFM analysis of a test sample. The parameterized theoretical model that we use is based on the Virtual Environment for Dynamic AFM (VEDA) [1]. The extracted material parameters are then compared with the accepted values for our test sample. Using this procedure, we suggest a method that can be used to successfully determine unknown material properties in novel and complicated material systems. We acknowledge Fisher Endowment Grant support from the Jess and Mildred Fisher College of Science and Mathematics,Towson University.

  19. Atomic Force Microscopy Based Nanorobotics Modelling, Simulation, Setup Building and Experiments

    CERN Document Server

    Xie, Hui; Régnier, Stéphane; Sitti, Metin

    2012-01-01

    The atomic force microscope (AFM) has been successfully used to perform nanorobotic manipulation operations on nanoscale entities such as particles, nanotubes, nanowires, nanocrystals, and DNA since 1990s. There have been many progress on modeling, imaging, teleoperated or automated control, human-machine interfacing, instrumentation, and applications of AFM based nanorobotic manipulation systems in literature. This book aims to include all of such state-of-the-art progress in an organized, structured, and detailed manner as a reference book and also potentially a textbook in nanorobotics and any other nanoscale dynamics, systems and controls related research and education. Clearly written and well-organized, this text introduces designs and prototypes of the nanorobotic systems in detail with innovative principles of three-dimensional manipulation force microscopy and parallel imaging/manipulation force microscopy.

  20. Reparameterization of all-atom dipalmitoylphosphatidylcholine lipid parameters enables simulation of fluid bilayers at zero tension

    DEFF Research Database (Denmark)

    Sonne, Jacob; Jensen, M.Ø.; Hansen, Flemming Yssing

    2007-01-01

    lipid of 60.4 ± 0.1 Å2. Compared to the 48 Å2, the new value of 60.4 Å2 is in fair agreement with the experimental value of 64 Å2. In addition, the simulated order parameter profile and electron density profile are in satisfactory agreement with experimental data. Thus, the biologically more interesting...

  1. The Development of Models to Optimize Selection of Nuclear Fuels through Atomic-Level Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Prof. Simon Phillpot; Prof. Susan B. Sinnott; Prof. Hans Seifert; Prog. James Tulenko

    2009-01-26

    Demonstrated that FRAPCON can be modified to accept data generated from first principles studies, and that the result obtained from the modified FRAPCON make sense in terms of the inputs. Determined the temperature dependence of the thermal conductivity of single crystal UO2 from atomistic simulation.

  2. Atomistic simulations in Si processing: Bridging the gap between atoms and experiments

    International Nuclear Information System (INIS)

    Marques, Luis A.; Pelaz, Lourdes; Lopez, Pedro; Aboy, Maria; Santos, Ivan; Barbolla, Juan

    2005-01-01

    With devices shrinking to nanometric scale, process simulation tools have to shift from continuum models to an atomistic description of the material. However, the limited sizes and time scales accessible for detailed atomistic techniques usually lead to the difficult task of relating the information obtained from simulations to experimental data. The solution consists of the use of a hierarchical simulation scheme: more fundamental techniques are employed to extract parameters and models that are then feed into less detailed simulators which allow direct comparison with experiments. This scheme will be illustrated with the modeling of the amorphization and recrystallization of Si, which has been defined as a key challenge in the last edition of the International Technology Roadmap for Semiconductors. The model is based on the bond defect or IV pair, which is used as the building block of the amorphous phase. The properties of this defect have been studied using ab initio methods and classical molecular dynamics techniques. It is shown that the recombination of this defect depends on the surrounding bond defects, which accounts for the cooperative nature of the amorphization and recrystallization processes. The implementation of this model in a kinetic Monte Carlo code allows extracting data directly comparable with experiments. This approach provides physical insight on the amorphization and recrystallization mechanisms and a tool for the optimization of solid-phase epitaxial-related processes

  3. The Development of Models to Optimize Selection of Nuclear Fuels through Atomic-Level Simulation

    International Nuclear Information System (INIS)

    Phillpot, Simon; Sinnott, Susan B.; Seifert, Hans; Tulenko, James

    2009-01-01

    Demonstrated that FRAPCON can be modified to accept data generated from first principles studies, and that the result obtained from the modified FRAPCON make sense in terms of the inputs. Determined the temperature dependence of the thermal conductivity of single crystal UO2 from atomistic simulation

  4. Multiscale development of a fission gas thermal conductivity model: Coupling atomic, meso and continuum level simulations

    International Nuclear Information System (INIS)

    Tonks, Michael R.; Millett, Paul C.; Nerikar, Pankaj; Du, Shiyu; Andersson, David; Stanek, Christopher R.; Gaston, Derek; Andrs, David; Williamson, Richard

    2013-01-01

    Fission gas production and evolution significantly impact the fuel performance, causing swelling, a reduction in the thermal conductivity and fission gas release. However, typical empirical models of fuel properties treat each of these effects separately and uncoupled. Here, we couple a fission gas release model to a model of the impact of fission gas on the fuel thermal conductivity. To quantify the specific impact of grain boundary (GB) bubbles on the thermal conductivity, we use atomistic and mesoscale simulations. Atomistic molecular dynamic simulations were employed to determine the GB thermal resistance. These values were then used in mesoscale heat conduction simulations to develop a mechanistic expression for the effective GB thermal resistance of a GB containing gas bubbles, as a function of the percentage of the GB covered by fission gas. The coupled fission gas release and thermal conductivity model was implemented in Idaho National Laboratory’s BISON fuel performance code to model the behavior of a 10-pellet LWR fuel rodlet, showing how the fission gas impacts the UO 2 thermal conductivity. Furthermore, additional BISON simulations were conducted to demonstrate the impact of average grain size on both the fuel thermal conductivity and the fission gas release

  5. 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

  6. 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.

  7. 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.

  8. A simple and efficient quasi 3-dimensional viscoelastic model and software for simulation of tapping-mode atomic force microscopy

    Directory of Open Access Journals (Sweden)

    Santiago D. Solares

    2015-11-01

    Full Text Available This paper introduces a quasi-3-dimensional (Q3D viscoelastic model and software tool for use in atomic force microscopy (AFM simulations. The model is based on a 2-dimensional array of standard linear solid (SLS model elements. The well-known 1-dimensional SLS model is a textbook example in viscoelastic theory but is relatively new in AFM simulation. It is the simplest model that offers a qualitatively correct description of the most fundamental viscoelastic behaviors, namely stress relaxation and creep. However, this simple model does not reflect the correct curvature in the repulsive portion of the force curve, so its application in the quantitative interpretation of AFM experiments is relatively limited. In the proposed Q3D model the use of an array of SLS elements leads to force curves that have the typical upward curvature in the repulsive region, while still offering a very low computational cost. Furthermore, the use of a multidimensional model allows for the study of AFM tips having non-ideal geometries, which can be extremely useful in practice. Examples of typical force curves are provided for single- and multifrequency tapping-mode imaging, for both of which the force curves exhibit the expected features. Finally, a software tool to simulate amplitude and phase spectroscopy curves is provided, which can be easily modified to implement other controls schemes in order to aid in the interpretation of AFM experiments.

  9. A simple and efficient quasi 3-dimensional viscoelastic model and software for simulation of tapping-mode atomic force microscopy.

    Science.gov (United States)

    Solares, Santiago D

    2015-01-01

    This paper introduces a quasi-3-dimensional (Q3D) viscoelastic model and software tool for use in atomic force microscopy (AFM) simulations. The model is based on a 2-dimensional array of standard linear solid (SLS) model elements. The well-known 1-dimensional SLS model is a textbook example in viscoelastic theory but is relatively new in AFM simulation. It is the simplest model that offers a qualitatively correct description of the most fundamental viscoelastic behaviors, namely stress relaxation and creep. However, this simple model does not reflect the correct curvature in the repulsive portion of the force curve, so its application in the quantitative interpretation of AFM experiments is relatively limited. In the proposed Q3D model the use of an array of SLS elements leads to force curves that have the typical upward curvature in the repulsive region, while still offering a very low computational cost. Furthermore, the use of a multidimensional model allows for the study of AFM tips having non-ideal geometries, which can be extremely useful in practice. Examples of typical force curves are provided for single- and multifrequency tapping-mode imaging, for both of which the force curves exhibit the expected features. Finally, a software tool to simulate amplitude and phase spectroscopy curves is provided, which can be easily modified to implement other controls schemes in order to aid in the interpretation of AFM experiments.

  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. (113) Facets of Si-Ge/Si Islands; Atomic Scale Simulation

    Science.gov (United States)

    Kassem, Hassan

    We have studied, by computer simulation, some static and vibrationnal proprieties of SiGe/Si islands. We have used a Valence Force Field combined to Monte Carlo technique to study the growth of Ge and SiGe on (001)Si substrates. We have focalised on the case of large pyramidal islands presenting (113) facets on the free (001)Si surface with various non uniform composition inside the islands. The deformation inside the islands and Raman spectroscopy are discussed.

  12. 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.

  13. Atomic structure and thermal stability of interfaces between metallic glass and embedding nano-crystallites revealed by molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Gao, X.Z.; Yang, G.Q.; Xu, B.; Qi, C.; Kong, L.T., E-mail: konglt@sjtu.edu.cn; Li, J.F.

    2015-10-25

    Molecular dynamics simulations were performed to investigate the atomic structure and thermal stability of interfaces formed between amorphous Cu{sub 50}Zr{sub 50} matrix and embedding B2 CuZr nano-crystallites. The interfaces are found to be rather abrupt, and their widths show negligible dependence on the nano-crystallite size. Local atomic configuration in the interfacial region is dominated by geometry characterized by Voronoi polyhedra <0,5,2,6> and <0,4,4,6>, and the contents of these polyhedra also exhibit apparent size dependence, which in turn results in an increasing trend in the interfacial energy against the nano-crystallite size. Annealing of the interface models at elevated temperatures will also enrich these characterizing polyhedra. While when the temperature is as high as the glass transition temperature of the matrix, growth of the nano-crystallites will be appreciable. The growth activation energy also shows size dependence, which is lower for larger nano-crystallites, suggesting that large nano-crystallites are prone to grow upon thermal disturbance. - Highlights: • Special clusters characterizing the local geometry are abundant in the interfaces. • Their content varies with the size of the embedding nano-crystallite. • In turn, size dependences in interfacial thermodynamics and kinetics are observed.

  14. 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.

  15. Experimental and Simulation Analysis of Hot Isostatic Pressing of Gas Atomized Stainless Steel 316L Powder Compacts

    International Nuclear Information System (INIS)

    Lin, Dongguo; Park, Seong Jin; Ha, Sangyul; Shin, Youngho; Park, Dong Yong; Chung, Sung Taek; Bollina, Ravi; See, Seongkyu

    2016-01-01

    In this work, both experimental and numerical studies were conducted to investigate the densification behavior of stainless steel 316L (STS 316L) powders during hot isostatic pressing (HIP), and to characterize the mechanical properties of HIPed specimens. The HIP experiments were conducted with gas atomized STS 316L powders with spherical particle shapes under controlled pressure and temperature conditions. The mechanical properties of HIPed samples were determined based on a series of tensile tests, and the results were compared to a reference STS 316L sample prepared by the conventional process, i.e., extrusion and annealing process. Corresponding microstructures before and after tensile tests were observed using scanning electron microscopy and their relationships to the mechanical properties were addressed. Furthermore, a finite element simulation based on the power-law creep model was carried out to predict the density distribution and overall shape change of the STS316L powder compact during HIP process, which agreed well with the experimental results.

  16. Experimental and Simulation Analysis of Hot Isostatic Pressing of Gas Atomized Stainless Steel 316L Powder Compacts

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Dongguo; Park, Seong Jin [Pohang University of Science and Technology, Pohang (Korea, Republic of); Ha, Sangyul [Samsung Electro-Mechanics, Suwon (Korea, Republic of); Shin, Youngho [Doosan Heavy Industries and Construction Co., Ltd., Changwon (Korea, Republic of); Park, Dong Yong [Korea Institute of Energy Research, Daejeon (Korea, Republic of); Chung, Sung Taek [CetaTech Inc., Sacheon (Korea, Republic of); Bollina, Ravi [Bahadurpally Jeedimetla, Hyderabad (India); See, Seongkyu [POSCO, Pohang (Korea, Republic of)

    2016-10-15

    In this work, both experimental and numerical studies were conducted to investigate the densification behavior of stainless steel 316L (STS 316L) powders during hot isostatic pressing (HIP), and to characterize the mechanical properties of HIPed specimens. The HIP experiments were conducted with gas atomized STS 316L powders with spherical particle shapes under controlled pressure and temperature conditions. The mechanical properties of HIPed samples were determined based on a series of tensile tests, and the results were compared to a reference STS 316L sample prepared by the conventional process, i.e., extrusion and annealing process. Corresponding microstructures before and after tensile tests were observed using scanning electron microscopy and their relationships to the mechanical properties were addressed. Furthermore, a finite element simulation based on the power-law creep model was carried out to predict the density distribution and overall shape change of the STS316L powder compact during HIP process, which agreed well with the experimental results.

  17. A simulation of atomic force microscope microcantilever in the tapping mode utilizing couple stress theory.

    Science.gov (United States)

    Abbasi, Mohammad

    2018-04-01

    The nonlinear vibration behavior of a Tapping mode atomic force microscopy (TM-AFM) microcantilever under acoustic excitation force has been modeled and investigated. In dynamic AFM, the tip-surface interactions are strongly nonlinear, rapidly changing and hysteretic. First, the governing differential equation of motion and boundary conditions for dynamic analysis are obtained using the modified couple stress theory. Afterwards, closed-form expressions for nonlinear frequency and effective nonlinear damping ratio are derived utilizing perturbation method. The effect of tip connection position on the vibration behavior of the microcantilever are also analyzed. The results show that nonlinear frequency is size dependent. According to the results, an increase in the equilibrium separation between the tip and the sample surface reduces the overall effect of van der Waals forces on the nonlinear frequency, but its effect on the effective nonlinear damping ratio is negligible. The results also indicate that both the change in the distance between tip and cantilever free end and the reduction of tip radius have significant effects on the accuracy and sensitivity of the TM-AFM in the measurement of surface forces. The hysteretic behavior has been observed in the near resonance frequency response due to softening and hardening of the forced vibration response. Copyright © 2018 Elsevier Ltd. All rights reserved.

  18. 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

  19. 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

  20. 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.

  1. 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

  2. Inclusion of pH and potential in atomic-scale simulations of the electrochemical interface

    DEFF Research Database (Denmark)

    Björketun, Mårten; Rossmeisl, Jan; Chan, Karen

    2013-01-01

    interest in the development of efficient electrocatalysts for alkaline environments [2]. Consideration of pH is thus a crucial challenge in ab initio simulations. Here we present a generalization of the computational hydrogen electrode to explicitly capture the respective pH and potential effects...... on the interface structure and its corresponding free energy. Using simple thermodynamic arguments, the method determines ground state interface structures as a function of pH and potential. As an example, we apply the method to a set of Pt(111)| water structures and determine the corresponding Pourbaix diagram...

  3. On the impact parameter probability distribution in atomic collisions for Monte Carlo simulations

    International Nuclear Information System (INIS)

    Katardjiev, I.V.; Berg, S.; Nender, C.; Miteva, V.

    1992-01-01

    The collision statistics of ion-solid interactions in Monte Carlo simulations is discussed. The models for structureless targets are shown to be inadequate at low energies and a model for amorphous targets based on the short range ordering in amorphous solids is presented. This model clearly shows the correlation between successive collisions due to the amorphous target structure. It is shown that the new model approximates to a certain extent the collision statistics of the MARLOWE type of programs in the ''amorphous'' mode

  4. Protein folding simulations: from coarse-grained model to all-atom model.

    Science.gov (United States)

    Zhang, Jian; Li, Wenfei; Wang, Jun; Qin, Meng; Wu, Lei; Yan, Zhiqiang; Xu, Weixin; Zuo, Guanghong; Wang, Wei

    2009-06-01

    Protein folding is an important and challenging problem in molecular biology. During the last two decades, molecular dynamics (MD) simulation has proved to be a paramount tool and was widely used to study protein structures, folding kinetics and thermodynamics, and structure-stability-function relationship. It was also used to help engineering and designing new proteins, and to answer even more general questions such as the minimal number of amino acid or the evolution principle of protein families. Nowadays, the MD simulation is still undergoing rapid developments. The first trend is to toward developing new coarse-grained models and studying larger and more complex molecular systems such as protein-protein complex and their assembling process, amyloid related aggregations, and structure and motion of chaperons, motors, channels and virus capsides; the second trend is toward building high resolution models and explore more detailed and accurate pictures of protein folding and the associated processes, such as the coordination bond or disulfide bond involved folding, the polarization, charge transfer and protonate/deprotonate process involved in metal coupled folding, and the ion permeation and its coupling with the kinetics of channels. On these new territories, MD simulations have given many promising results and will continue to offer exciting views. Here, we review several new subjects investigated by using MD simulations as well as the corresponding developments of appropriate protein models. These include but are not limited to the attempt to go beyond the topology based Gō-like model and characterize the energetic factors in protein structures and dynamics, the study of the thermodynamics and kinetics of disulfide bond involved protein folding, the modeling of the interactions between chaperonin and the encapsulated protein and the protein folding under this circumstance, the effort to clarify the important yet still elusive folding mechanism of protein BBL

  5. Simulations of the atomic structure, energetics, and cross slip of screw dislocations in copper

    DEFF Research Database (Denmark)

    Rasmussen, Torben; Jacobsen, Karsten Wedel; Leffers, Torben

    1997-01-01

    Using nanoscale atomistic simulations it has been possible to address the problem of cross slip of a dissociated screw dislocation in an fee metal (Cu) by a method not suffering from the limitations imposed by elasticity theory. The focus has been on different dislocation configurations relevant...... linear-elasticity theory showing recombination or repulsion of the partials near the free surface. Such recombination at the free surface might be important in the context of cross slip because it allows the creation of the above-mentioned energetically favorable constriction alone. In addition we...... to monitor the annihilation process, thereby determining the detailed dislocation reactions during annihilation....

  6. Finite-Element Simulation of Cantilever Vibrations in Atomic Force Acoustic Microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Beltran, F J Espinoza [Centro de Investigacion y Estudios Avanzados del IPN. Unidad Queretaro, Apdo. Postal 1-798, 76001 Queretaro, Qro. (Mexico); Scholz, T [Hamburg University of Technology, Institute of Advanced Ceramics, Denickestrasse 15, D-21073 Hamburg (Germany); Schneider, G A [Hamburg University of Technology, Institute of Advanced Ceramics, Denickestrasse 15, D-21073 Hamburg (Germany); Munoz-Saldana, J [Centro de Investigacion y Estudios Avanzados del IPN. Unidad Queretaro, Apdo. Postal 1-798, 76001 Queretaro, Qro. (Mexico); Rabe, U [Fraunhofer Institute for Non-Destructive Testing (IZFP), Bldg. E3.1, University, D-66123 Saarbruecken (Germany); Arnold, W [Fraunhofer Institute for Non-Destructive Testing (IZFP), Bldg. E3.1, University, D-66123 Saarbruecken (Germany)

    2007-03-15

    Atomic Force Acoustic Microscopy has been proven to be a powerful technique for materials characterization with nanoscale lateral resolution. This technique allows one to obtain images of elastic properties of materials. By means of spectroscopic measurements of the tip-sample contact-resonance frequencies, it is possible to obtain quantitative values of the mechanical stiffness of the sample surface. For quantitative analysis a reliable relation between the spectroscopic data and the contact stiffness is required based on a correct geometrical model of the cantilever vibrations. This model must be precise enough for predicting the resonance frequencies of the tip-sample interaction when excited over a wide range of frequencies. Analytical models have served as a good reference for understanding the vibrational behavior of the AFM cantilever. They have certain limits, however, for reproducing the tip-sample contact-resonances due to the cantilever geometries used. For obtaining the local elastic modulus of samples, it is necessary to know the tip-sample contact area which is usually obtained by a calibration procedure with a reference sample. In this work we show that finiteelement modeling may be used to replace the analytical inversion procedure for AFAM data. First, the three first bending modes of cantilever resonances were used for finding the geometrical dimension of the cantilever employed. Then the normal and in-plane stiffness of the sample were obtained for each measurement on the surface to be measured. A calibration was needed to obtain the tip position of the cantilever by making measurements on a sample with known surface elasticity, here crystalline silicon. The method developed in this work was applied to AFAM measurements on silicon, zerodur, and strontium titanate.

  7. 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)

  8. Spin polarization of {sup 87}Rb atoms with ultranarrow linewidth diode laser: Numerical simulation

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Z. G. [College of OptoElectronic Science and Engineering, National University of Defense Technology, Changsha, 410073 (China); Interdisciplinary Center of Quantum Information, National University of Defense Technology, Changsha, 410073 (China); College of Science, National University of Defense Technology, Changsha, 410073 (China); Jiang, Q. Y.; Zhan, X.; Chen, Y. D.; Luo, H., E-mail: luohui.luo@163.com [College of OptoElectronic Science and Engineering, National University of Defense Technology, Changsha, 410073 (China); Interdisciplinary Center of Quantum Information, National University of Defense Technology, Changsha, 410073 (China)

    2016-08-15

    In order to polarize {sup 87}Rb vapor effectively with ultranarrow linewidth diode laser, we studied the polarization as a function of some parameters including buffer gas pressure and laser power. Moreover, we also discussed the methods which split or modulate the diode laser frequency so as to pump the two ground hyperfine levels efficiently. We obtained some useful results through numerical simulation. If the buffer gas pressure is so high that the hyperfine structure is unresolved, the polarization is insensitive to laser frequency at peak absorption point so frequency splitting and frequency modulation methods do not show improvement. At low pressure and laser power large enough, where the hyperfine structure is clearly resolved, frequency splitting and frequency modulation methods can increase polarization effectively. For laser diodes, frequency modulation is easily realized with current modulation, so this method is attractive since it does not add any other components in the pumping laser system.

  9. 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

  10. Atomic level insights into realistic molecular models of dendrimer-drug complexes through MD simulations

    Science.gov (United States)

    Jain, Vaibhav; Maiti, Prabal K.; Bharatam, Prasad V.

    2016-09-01

    Computational studies performed on dendrimer-drug complexes usually consider 1:1 stoichiometry, which is far from reality, since in experiments more number of drug molecules get encapsulated inside a dendrimer. In the present study, molecular dynamic (MD) simulations were implemented to characterize the more realistic molecular models of dendrimer-drug complexes (1:n stoichiometry) in order to understand the effect of high drug loading on the structural properties and also to unveil the atomistic level details. For this purpose, possible inclusion complexes of model drug Nateglinide (Ntg) (antidiabetic, belongs to Biopharmaceutics Classification System class II) with amine- and acetyl-terminated G4 poly(amidoamine) (G4 PAMAM(NH2) and G4 PAMAM(Ac)) dendrimers at neutral and low pH conditions are explored in this work. MD simulation analysis on dendrimer-drug complexes revealed that the drug encapsulation efficiency of G4 PAMAM(NH2) and G4 PAMAM(Ac) dendrimers at neutral pH was 6 and 5, respectively, while at low pH it was 12 and 13, respectively. Center-of-mass distance analysis showed that most of the drug molecules are located in the interior hydrophobic pockets of G4 PAMAM(NH2) at both the pH; while in the case of G4 PAMAM(Ac), most of them are distributed near to the surface at neutral pH and in the interior hydrophobic pockets at low pH. Structural properties such as radius of gyration, shape, radial density distribution, and solvent accessible surface area of dendrimer-drug complexes were also assessed and compared with that of the drug unloaded dendrimers. Further, binding energy calculations using molecular mechanics Poisson-Boltzmann surface area approach revealed that the location of drug molecules in the dendrimer is not the decisive factor for the higher and lower binding affinity of the complex, but the charged state of dendrimer and drug, intermolecular interactions, pH-induced conformational changes, and surface groups of dendrimer do play an

  11. 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)

  12. 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.

  13. X-ray photoelectron spectroscopy study of pyrolytically coated graphite platforms submitted to simulated electrothermal atomic absorption spectrometry conditions

    International Nuclear Information System (INIS)

    Ruiz, Frine; Benzo, Zully; Quintal, Manuelita; Garaboto, Angel; Albornoz, Alberto; Brito, Joaquin L.

    2006-01-01

    The present work is part of an ongoing project aiming to a better understanding of the mechanisms of atomization on graphite furnace platforms used for electrothermal atomic absorption spectrometry (ETAAS). It reports the study of unused pyrolytic graphite coated platforms of commercial origin, as well as platforms thermally or thermo-chemically treated under simulated ETAAS analysis conditions. X-ray photoelectron spectroscopy (XPS) was employed to study the elements present at the surfaces of the platforms. New, unused platforms showed the presence of molybdenum, of unknown origin, in concentrations up to 1 at.%. Species in two different oxidations states (Mo 6+ and Mo 2+ ) were detected by analyzing the Mo 3d spectral region with high resolution XPS. The analysis of the C 1s region demonstrated the presence of several signals, one of these at 283.3 eV related to the presence of Mo carbide. The O 1s region showed also various peaks, including a signal that can be attributed to the presence of MoO 3 . Some carbon and oxygen signals were consistent with the presence of C=O and C-O- (probably C-OH) groups on the platforms surfaces. Upon thermal treatment up to 2900 deg. C, the intensity of the Mo signal decreased, but peaks due to Mo oxides (Mo 6+ and Mo 5+ ) and carbide (Mo 2+ ) were still apparent. Thermo-chemical treatment with 3 vol.% HCl solutions and heating up to 2900 deg. C resulted in further diminution of the Mo signal, with complete disappearance of Mo carbide species. Depth profiling of unused platforms by Ar + ion etching at increasing time periods demonstrated that, upon removal of several layers of carbonaceous material, the Mo signal disappears suggesting that this contamination is present only at the surface of the pyrolytic graphite platform

  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. 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.

  16. 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.

  17. Atomic simulation of bcc niobium Σ5〈001〉{310} grain boundary under shear deformation

    International Nuclear Information System (INIS)

    Huang, Bo-Wen; Shang, Jia-Xiang; Liu, Zeng-Hui; Chen, Yue

    2014-01-01

    The shear behaviors of grain boundaries are investigated using molecular dynamics simulations. The Σ5〈001〉{310} symmetric tilt grain boundary (GB) of body-centered cubic (bcc) Nb is investigated and the simulations are conducted under a series of shear directions at a wide range of temperatures. The results show that the GB shearing along [13 ¯ 0], which is perpendicular to the tilt axis, has a coupled motion behavior. The coupling factor is predicted using Cahn’s model. The critical stress of the coupling motion is found to decrease exponentially with increasing temperature. The GB under shear deformation along the [001 ¯ ] direction, which is parallel to the tilt axis, has a pure sliding behavior at most of the temperatures investigated. The critical stress of sliding is found to be much larger than that of the coupled motion at the same temperature. At very low temperatures, pure sliding is not observed, and dislocation nucleating and extending is found on GBs. We observed mixed behaviors when the shear direction is between [13 ¯ 0] and [001 ¯ ]. The transition region between GB coupled motion and pure sliding is determined. If the shear angles between the shear direction and the tilt axis are larger than a certain value, the GB has a coupled motion behavior similar to the [13 ¯ 0] direction. A GB with a shear angle smaller than the critical angle exhibits mixed mechanisms at low temperatures, such as dislocation, atomic shuffle and GB distortion, whereas for the [001 ¯ ]-like GB pure sliding is the dominating mechanism at high temperatures. The stresses to activate the coupling and gliding motions are analyzed for shear deformations along different directions at various temperatures

  18. Atomic Scale Simulation on the Anti-Pressure and Friction Reduction Mechanisms of MoS2 Monolayer

    Directory of Open Access Journals (Sweden)

    Yang Liu

    2018-04-01

    Full Text Available MoS2 nanosheets can be used as solid lubricants or additives of lubricating oils to reduce friction and resist wear. However, the atomic scale mechanism still needs to be illustrated. Herein, molecular simulations on the indentation and scratching process of MoS2 monolayer supported by Pt(111 surface were conducted to study the anti-pressure and friction reduction mechanisms of the MoS2 monolayer. Three deformation stages of Pt-supported MoS2 monolayer were found during the indentation process: elastic deformation, plastic deformation and finally, complete rupture. The MoS2 monolayer showed an excellent friction reduction effect at the first two stages, as a result of enhanced load bearing capacity and reduced deformation degree of the substrate. Unlike graphene, rupture of the Pt-supported MoS2 monolayer was related primarily to out-of-plane compression of the monolayer. These results provide a new insight into the relationship between the mechanical properties and lubrication properties of 2D materials.

  19. Simulation Assisted Analysis of the Intrinsic Stiffness for Short DNA Molecules Imaged with Scanning Atomic Force Microscopy.

    Directory of Open Access Journals (Sweden)

    Haowei Wang

    Full Text Available Studying the mechanical properties of short segments of dsDNA can provide insight into various biophysical phenomena, from DNA looping to the organization of nucleosomes. Scanning atomic force microscopy (AFM is able to acquire images of single DNA molecules with near-basepair resolution. From many images, one may use equilibrium statistical mechanics to quantify the intrinsic stiffness (or persistence length of the DNA. However, this approach is highly dependent upon both the correct microscopic polymer model and a correct image analysis of DNA contours. These complications have led to significant debate over the flexibility of dsDNA at short length scales. We first show how to extract accurate measures of DNA contour lengths by calibrating to DNA traces of simulated AFM data. After this calibration, we show that DNA adsorbed on an aminopropyl-mica surface behaves as a worm-like chain (WLC for contour lengths as small as ~20 nm. We also show that a DNA binding protein can modify the mechanics of the DNA from that of a WLC.

  20. Rayleigh-Plesset equation of the bubble stable cavitation in water: A nonequilibrium all-atom molecular dynamics simulation study

    Science.gov (United States)

    Man, Viet Hoang; Li, Mai Suan; Derreumaux, Philippe; Nguyen, Phuong H.

    2018-03-01

    The Rayleigh-Plesset (RP) equation was derived from the first principles to describe the bubble cavitation in liquids in terms of macroscopic hydrodynamics. A number of nonequilibrium molecular dynamics studies have been carried out to validate this equation in describing the bubble inertial cavitation, but their results are contradictory and the applicability of the RP equation still remains to be examined, especially for the stable cavitation. In this work, we carry out nonequilibrium all-atom simulation to validate the applicability of the RP equation in the description of the stable cavitation of nano-sized bubbles in water. We show that although microscopic effects are not explicitly included, this equation still describes the dynamics of subnano-bubbles quite well as long as the contributions of various terms including inertial, surface tension, and viscosity are correctly taken into account. These terms are directly and inversely proportional to the amplitude and period of the cavitation, respectively. Thus, their contributions to the RP equation depend on these two parameters. This may explain the discrepancy between the current results obtained using different parameters. Finally, the accuracy of the RP equation in the current mathematical modeling studies of the ultrasound-induced blood-brain-barrier experiments is discussed in some detail.

  1. 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)

  2. 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.

  3. 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)

  4. 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

  5. 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

  6. 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.

  7. Computer simulation of migration atomic mechanism and substitutional impurity interaction with screw dislocation core in bcc lattice

    International Nuclear Information System (INIS)

    Klyavin, O.V.; Likhodedov, N.P.; Orlov, A.N.

    1986-01-01

    Distribution and migration of substitutional impurity atoms (He and C) in the screw dislocation core of the 1/2 type is studied in α-Fe. The atomic mechanism of impurity atom diffusion over screw dislocation core, consisting in the fact that impurity migration proceeds in a screw trajectory, is discovered and analyzed. It is shown that tubular He diffusion over screw dislocation may proceed at T <= 300 K

  8. Long term simulation of point defect cluster size distributions from atomic displacement cascades in Fe70Cr20Ni10

    International Nuclear Information System (INIS)

    Souidi, A.; Hou, M.; Becquart, C.S.; Domain, C.; De Backer, A.

    2015-01-01

    We have used an Object Kinetic Monte Carlo (OKMC) model to simulate the long term evolution of the primary damage in Fe 70 Cr 20 Ni 10 alloys. The mean number of Frenkel pairs created by different Primary Knocked on Atoms (PKA) was estimated by Molecular Dynamics using a ternary EAM potential developed in the framework of the PERFORM-60 European project. This number was then used to obtain the vacancy–interstitial recombination distance required in the calculation of displacement cascades in the Binary Collision Approximation (BCA) with code MARLOWE (Robinson, 1989). The BCA cascades have been generated in the 10–100 keV range with the MARLOWE code and two different screened Coulomb potentials, namely, the Molière approximation to the Thomas–Fermi potential and the so-called “Universal” potential by Ziegler, Biersack and Littmark (ZBL). These cascades have been used as input to the OKMC code LAKIMOCA (Domain et al., 2004), with a set of parameters for describing the mobility of point defect clusters based on ab initio calculations and experimental data. The cluster size distributions have been estimated for irradiation doses of 0.1 and 1 dpa, and a dose rate of 10 −7 dpa/s at 600 K. We demonstrate that, like in the case of BCC iron, cluster size distributions in the long term are independent of the cascade energy and that the recursive cascade model suggested for BCC iron in Souidi et al. (2011) also applies to FCC Fe 70 Cr 20 Ni 10. The results also show that the influence of the BCA potential is sizeable but the qualitative correspondence in the predicted long term evolution is excellent

  9. 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

  10. 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.

  11. Coupling of atom-by-atom calculations of extended defects with B kick-out equations: application to the simulation of boron ted

    International Nuclear Information System (INIS)

    Lampin, E.; Cristiano, F.; Lamrani, Y.; Colombeau, B.

    2004-01-01

    We present simulations of B TED based on a complete calculation of the extended defect growth/shrinkage during annealing. The Si self-interstitial supersaturation calculated at the extended defect depth is coupled to the set of equations for the B kick-out diffusion through a generation/recombination term in the diffusion equation of the Si self-interstitials. The simulations are compared to the measurements performed on a Si wafer containing several B marker layers, where the amount of TED varies from one peak to the other. The good agreement obtained on this experiment is very promising for the application of these calculations to the case of ultra-shallow B + implants

  12. Simulation of the Atomic and Electronic Structure of Oxygen Vacancies and Polyvacancies in ZrO2

    Science.gov (United States)

    Perevalov, T. V.

    2018-03-01

    Cubic, tetragonal, and monoclinic phases of zirconium oxide with oxygen vacancies and polyvacancies are studied by quantum chemical modeling of the atomic and electronic structure. It is demonstrated that an oxygen vacancy in ZrO2 may act as both an electron trap and a hole one. An electron added to the ZrO2 structure with an oxygen vacancy is distributed between two neighboring Zr atoms and is a bonding orbital by nature. It is advantageous for each subsequent O vacancy to form close to the already existing ones; notably, one Zr atom has no more than two removed O atoms related to it. Defect levels from oxygen polyvacancies are distributed in the bandgap with preferential localization in the vicinity of the oxygen monovacancy level.

  13. Understanding Atom Probe Tomography of Oxide-Supported Metal Nanoparticles by Correlation with Atomic-Resolution Electron Microscopy and Field Evaporation Simulation.

    Science.gov (United States)

    Devaraj, Arun; Colby, Robert; Vurpillot, François; Thevuthasan, Suntharampillai

    2014-04-17

    Oxide-supported metal nanoparticles are widely used in heterogeneous catalysis. The increasingly detailed design of such catalysts necessitates three-dimensional characterization with high spatial resolution and elemental selectivity. Laser-assisted atom probe tomography (APT) is uniquely suited to the task but faces challenges with the evaporation of metal/insulator systems. Correlation of APT with aberration-corrected scanning transmission electron microscopy (STEM), for Au nanoparticles embedded in MgO, reveals preferential evaporation of the MgO and an inaccurate assessment of nanoparticle composition. Finite element field evaporation modeling is used to illustrate the evolution of the evaporation front. Nanoparticle composition is most accurately predicted when the MgO is treated as having a locally variable evaporation field, indicating the importance of considering laser-oxide interactions and the evaporation of various molecular oxide ions. These results demonstrate the viability of APT for analysis of oxide-supported metal nanoparticles, highlighting the need for developing a theoretical framework for the evaporation of heterogeneous materials.

  14. 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.

  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. Chemical Kinetics of Hydrogen Atom Abstraction from Allylic Sites by 3O2; Implications for Combustion Modeling and Simulation.

    Science.gov (United States)

    Zhou, Chong-Wen; Simmie, John M; Somers, Kieran P; Goldsmith, C Franklin; Curran, Henry J

    2017-03-09

    Hydrogen atom abstraction from allylic C-H bonds by molecular oxygen plays a very important role in determining the reactivity of fuel molecules having allylic hydrogen atoms. Rate constants for hydrogen atom abstraction by molecular oxygen from molecules with allylic sites have been calculated. A series of molecules with primary, secondary, tertiary, and super secondary allylic hydrogen atoms of alkene, furan, and alkylbenzene families are taken into consideration. Those molecules include propene, 2-butene, isobutene, 2-methylfuran, and toluene containing the primary allylic hydrogen atom; 1-butene, 1-pentene, 2-ethylfuran, ethylbenzene, and n-propylbenzene containing the secondary allylic hydrogen atom; 3-methyl-1-butene, 2-isopropylfuran, and isopropylbenzene containing tertiary allylic hydrogen atom; and 1-4-pentadiene containing super allylic secondary hydrogen atoms. The M06-2X/6-311++G(d,p) level of theory was used to optimize the geometries of all of the reactants, transition states, products and also the hinder rotation treatments for lower frequency modes. The G4 level of theory was used to calculate the electronic single point energies for those species to determine the 0 K barriers to reaction. Conventional transition state theory with Eckart tunnelling corrections was used to calculate the rate constants. The comparison between our calculated rate constants with the available experimental results from the literature shows good agreement for the reactions of propene and isobutene with molecular oxygen. The rate constant for toluene with O 2 is about an order magnitude slower than that experimentally derived from a comprehensive model proposed by Oehlschlaeger and coauthors. The results clearly indicate the need for a more detailed investigation of the combustion kinetics of toluene oxidation and its key pyrolysis and oxidation intermediates. Despite this, our computed barriers and rate constants retain an important internal consistency. Rate constants

  17. 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

  18. Combination of 2D/3D ligand-based similarity search in rapid virtual screening from multimillion compound repositories. Selection and biological evaluation of potential PDE4 and PDE5 inhibitors.

    Science.gov (United States)

    Dobi, Krisztina; Hajdú, István; Flachner, Beáta; Fabó, Gabriella; Szaszkó, Mária; Bognár, Melinda; Magyar, Csaba; Simon, István; Szisz, Dániel; Lőrincz, Zsolt; Cseh, Sándor; Dormán, György

    2014-05-28

    Rapid in silico selection of target focused libraries from commercial repositories is an attractive and cost effective approach. If structures of active compounds are available rapid 2D similarity search can be performed on multimillion compound databases but the generated library requires further focusing by various 2D/3D chemoinformatics tools. We report here a combination of the 2D approach with a ligand-based 3D method (Screen3D) which applies flexible matching to align reference and target compounds in a dynamic manner and thus to assess their structural and conformational similarity. In the first case study we compared the 2D and 3D similarity scores on an existing dataset derived from the biological evaluation of a PDE5 focused library. Based on the obtained similarity metrices a fusion score was proposed. The fusion score was applied to refine the 2D similarity search in a second case study where we aimed at selecting and evaluating a PDE4B focused library. The application of this fused 2D/3D similarity measure led to an increase of the hit rate from 8.5% (1st round, 47% inhibition at 10 µM) to 28.5% (2nd round at 50% inhibition at 10 µM) and the best two hits had 53 nM inhibitory activities.

  19. 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

  20. Atomic simulations for configurations and solid-liquid interface of Li-Fe and Li-Cu icosahedra

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Jianyu, E-mail: hnieyjy@aliyun.com [Hunan Institute of Engineering (China); Hu, Wangyu [Hunan University, College of Materials Science and Engineering (China); Dai, Xiongying [Hunan Institute of Engineering, College of Science (China)

    2017-04-15

    The melting point of Li is lower than that of Fe (or Cu); thus, solid-liquid interfaces can be easily formed on Li-Fe and Li-Cu nanoalloys. In this work, the configurations and solid-liquid interfaces of Li-Fe and Li-Cu icosahedra are studied using Monte Carlo and molecular dynamics methods. The atomic interactions are described by the analytic embedded-atom method. The dependence of composition, temperature, and nanoparticle size on the configurations and thermal stabilities of nanoalloys is discussed. The behavior of the Li-Fe and Li-Cu nanoalloys in segregation, configuration, and thermal stability is investigated. A different behavior of surface segregation of Li atoms is observed for the two types of nanoalloys. The interface between the Li and Fe atoms is clear. Mixing of Li with Cu at larger nanoparticle sizes is found because of low heat of formation in the system. The configurations of the Li-Fe and Li-Cu nanoalloys are related to the competition between surface segregation and alloying. The thermal stability of Li in the two types of nanoalloys is enhanced by the support of the Fe (or Cu) solid substrate.

  1. 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.

  2. Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations.

    Science.gov (United States)

    Álvarez-Barcia, Sonia; Kästner, Johannes

    2017-06-01

    Taurine/α-ketoglutarate dioxygenase is one of the most studied α-ketoglutarate-dependent dioxygenases (αKGDs), involved in several biotechnological applications. We investigated the key step in the catalytic cycle of the αKGDs, the hydrogen transfer process, by a quantum mechanics/molecular mechanics approach (B3LYP/CHARMM22). Analysis of the charge and spin densities during the reaction demonstrates that a concerted mechanism takes place, where the H atom transfer happens simultaneously with the electron transfer from taurine to the Fe═O cofactor. We found the quantum tunneling of the hydrogen atom to increase the rate constant by a factor of 40 at 5 °C. As a consequence, a quite high kinetic isotope effect close to 60 is obtained, which is consistent with the experimental value.

  3. 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.

  4. 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.

  5. A Simulation Study for Radiation Treatment Planning Based on the Atomic Physics of the Proton-Boron Fusion Reaction

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Sunmi; Yoon, Do-Kun; Shin, Han-Back; Jung, Joo-Young; Kim, Moo-Sub; Kim, Kyeong-Hyeon; Jang, Hong-Seok; Suh, Tae Suk [the Catholic University of Korea, Seoul (Korea, Republic of)

    2017-03-15

    The purpose of this research is to demonstrate, based on a Monte Carlo simulation code, the procedure of radiation treatment planning for proton-boron fusion therapy (PBFT). A discrete proton beam (60 - 120 MeV) relevant to the Bragg peak was simulated using a Monte Carlo particle extended (MCNPX, Ver. 2.6.0, National Laboratory, Los Alamos NM, USA) simulation code. After computed tomography (CT) scanning of a virtual water phantom including air cavities, the acquired CT images were converted using the simulation source code. We set the boron uptake regions (BURs) in the simulated water phantom to achieve the proton-boron fusion reaction. Proton sources irradiated the BUR, in the phantom. The acquired dose maps were overlapped with the original CT image of the phantom to analyze the dose volume histogram (DVH). We successfully confirmed amplifications of the proton doses (average: 130%) at the target regions. From the DVH result for each simulation, we acquired a relatively accurate dose map for the treatment. A simulation was conducted to characterize the dose distribution and verify the feasibility of proton boron fusion therapy (PBFT). We observed a variation in proton range and developed a tumor targeting technique for treatment that was more accurate and powerful than both conventional proton therapy and boron-neutron capture therapy.

  6. Nano-scale study of phase separation in ferrite of long term thermally aged Mo-bearing duplex stainless steels - Atom probe tomography and Monte Carlo simulation

    International Nuclear Information System (INIS)

    Pareige, C.; Emo, J.; Pareige, P.; Saillet, S.; Domain, C.

    2015-01-01

    Duplex stainless steels (DSS), used in primary circuit of Pressurised Water Reactor (PWR), are prone to thermal ageing at service temperature, typically between 286 and 323 C. degrees. This ageing is due to the ferrite decomposition via two kinds of phase transformations: spinodal decomposition into Fe rich α zones and Cr rich α' zones and precipitation of G-phase enriched in Ni, Si, Mn and Mo. It has been shown by atom probe tomography (APT) that the G-phase particles form at the interface between α and α' regions thereby demonstrating that α-α' decomposition and G-phase precipitation are highly dependent. The synergy between the two decomposition processes should be related to both the thermodynamics of the system and the diffusion mechanisms active during ageing. This can be studied by atomistic kinetic Monte Carlo (AKMC) with a model that can reproduce the phase transformations which take place in ferrite of duplex stainless steels. This paper presents the first simulations of the kinetics of spinodal decomposition and G-phase precipitation occurring in ferrite of duplex stainless steels. The kinetics was simulated using a simple but effective atomic kinetic Monte Carlo model in a ternary alloy. The simulations reproduced the α/α' spinodal structure with precipitates at the α/α' interface. The comparison of simulated results with experiments shows that the simulations quantitatively reproduce the kinetics of phase transformation and the synergy observed experimentally between the spinodal decomposition and G-phase precipitation: the time evolution of the wavelength of the spinodal decomposition and the radius of G-phase precipitates were quantitatively reproduced. The simulations endorse the assumption that G-phase precipitation mainly results from the rejection of G-formers from α and α' domains. By following the vacancy pathway during simulation, we show that coarsening of the G-phase precipitates must proceed via

  7. Evaluation of interatomic potentials for noble gas atoms from rainbow scattering under axial channeling at Ag(1 1 1) surface by computer simulations based on binary collision approximation

    Energy Technology Data Exchange (ETDEWEB)

    Takeuchi, Wataru, E-mail: take@sp.ous.ac.jp

    2016-01-01

    The rainbow angles corresponding to pronounced peaks in the angular distributions of scattered projectiles with small angle, attributed to rainbow scattering (RS), under axial surface channeling conditions are strongly dependent on the interatomic potentials between projectiles and target atoms. The dependence of rainbow angles on normal energy of projectile energy to the target surface that has been experimentally obtained by Schüller and Winter (SW) (2007) for RS of He, Ne and Ar atoms from a Ag(1 1 1) surface with projectile energies of 3–60 keV was evaluated by the three-dimensional computer simulations using the ACOCT code based on the binary collision approximation with interatomic pair potentials. Consequently, the ACOCT results employing the Moliere pair potential with screening length correction close to adjustable one of O’Connor and Biersack (OB) formula are almost in agreement with the experimental ones, being self-consistent with the SW’s ones analyzed by computer simulations of classical trajectory calculations as RS from corrugated equipotential planes based on continuum potentials including the Moliere pair potential with screening length correction of the OB formula.

  8. Dynamics of attractively interacting Fermi atoms in one-dimensional optical lattices: Non-equilibrium simulations of fermion superfluidity

    Energy Technology Data Exchange (ETDEWEB)

    Okumura, M., E-mail: okumura.masahiko@jaea.go.j [CCSE, Japan Atomic Energy Agency, 6-9-3 Higashi-Ueno, Taito-ku, Tokyo 110-0015 (Japan); CREST (JST), 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Onishi, H. [Advanced Science Research Center, Japan Atomic Energy Agency, Tokai, Ibaraki 319-1195 (Japan); Yamada, S. [CCSE, Japan Atomic Energy Agency, 6-9-3 Higashi-Ueno, Taito-ku, Tokyo 110-0015 (Japan); CREST (JST), 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Machida, M. [CCSE, Japan Atomic Energy Agency, 6-9-3 Higashi-Ueno, Taito-ku, Tokyo 110-0015 (Japan); CREST (JST), 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan) and JST, TRIP, Sambancho Chiyoda-ku, Tokyo 102-0075 (Japan)

    2010-12-15

    We study center of mass (CoM) motions of attractively interacting fermionic atoms loaded on an one-dimensional optical lattice confined by a harmonic potential at zero temperature by using adaptive time-dependent density-matrix renormalization-group method. We find that the CoM motions in weak and strong attraction show underdamped and overdamped motions, respectively, which are consistent with the experimental results of the CoM motion in the three-dimensional optical lattice. In addition, we find spin-imbalance effects on the CoM motion, which slow the CoM motion down.

  9. Analyses of Non-bonding Length, Partial Atomics Charge and Electrostatic Energy from Molecular Dynamics Simulation of Phospholipase A2 – Substrate

    Directory of Open Access Journals (Sweden)

    Nirwan Syarif

    2016-11-01

    Full Text Available This paper reports molecular dynamics simulation of phospholipase A2 (PLA2– substrate that has been done. Non-bonding length, partial atomic charge and electrostatic energy were used to evaluation the interaction between PLA2 and substrate. The research was subjected for three types of PLA2 of different sources, i.e, homo sapien, bovinus and porcinus, by using computer files of their molecular structures. The files with code 3elo, 1bp2, dan 1y6o were downloaded from protein data bank. Substrate structure can be found in 1y60 and was separated from its enzyme structure and docked into two other PLA2 structures for simulation purpose. Molecular dynamics simulations were done for 30000 steps with constant in number of molecules, volume and temperature (NVT. The results showed the existing of flip-flop mechanism as basic feature of PLA2 – substrate reactions. Interaction length analysis results indicated the presence of water molecules on the structures of 1bp2 and 3elo at the time of the simulation was completed. The existence of aspagine at the reaction site confirmed the theory that this amino acid is responsible for the survival of the reaction. the electrostatic energy increased substantially in the interaction after homo sapien PLA2 (3elo and Bovinus (1bp2 with the substrate. Inverse effect took place in the PLA porcinus (1y6o.

  10. Computer Simulations of Quantum Theory of Hydrogen Atom for Natural Science Education Students in a Virtual Lab

    Science.gov (United States)

    Singh, Gurmukh

    2012-01-01

    The present article is primarily targeted for the advanced college/university undergraduate students of chemistry/physics education, computational physics/chemistry, and computer science. The most recent software system such as MS Visual Studio .NET version 2010 is employed to perform computer simulations for modeling Bohr's quantum theory of…

  11. Boiling point determination using adiabatic Gibbs ensemble Monte Carlo simulations: application to metals described by embedded-atom potentials.

    Science.gov (United States)

    Gelb, Lev D; Chakraborty, Somendra Nath

    2011-12-14

    The normal boiling points are obtained for a series of metals as described by the "quantum-corrected Sutton Chen" (qSC) potentials [S.-N. Luo, T. J. Ahrens, T. Çağın, A. Strachan, W. A. Goddard III, and D. C. Swift, Phys. Rev. B 68, 134206 (2003)]. Instead of conventional Monte Carlo simulations in an isothermal or expanded ensemble, simulations were done in the constant-NPH adabatic variant of the Gibbs ensemble technique as proposed by Kristóf and Liszi [Chem. Phys. Lett. 261, 620 (1996)]. This simulation technique is shown to be a precise tool for direct calculation of boiling temperatures in high-boiling fluids, with results that are almost completely insensitive to system size or other arbitrary parameters as long as the potential truncation is handled correctly. Results obtained were validated using conventional NVT-Gibbs ensemble Monte Carlo simulations. The qSC predictions for boiling temperatures are found to be reasonably accurate, but substantially underestimate the enthalpies of vaporization in all cases. This appears to be largely due to the systematic overestimation of dimer binding energies by this family of potentials, which leads to an unsatisfactory description of the vapor phase. © 2011 American Institute of Physics

  12. All-atom molecular dynamics simulations of spin labelled double and single-strand DNA for EPR studies.

    Science.gov (United States)

    Prior, C; Danilāne, L; Oganesyan, V S

    2018-05-16

    We report the first application of fully atomistic molecular dynamics (MD) simulations to the prediction of electron paramagnetic resonance (EPR) spectra of spin labelled DNA. Models for two structurally different DNA spin probes with either the rigid or flexible position of the nitroxide group in the base pair, employed in experimental studies previously, have been developed. By the application of the combined MD-EPR simulation methodology we aimed at the following. Firstly, to provide a test bed against a sensitive spectroscopic technique for the recently developed improved version of the parmbsc1 force field for MD modelling of DNA. The predicted EPR spectra show good agreement with the experimental ones available from the literature, thus confirming the accuracy of the currently employed DNA force fields. Secondly, to provide a quantitative interpretation of the motional contributions into the dynamics of spin probes in both duplex and single-strand DNA fragments and to analyse their perturbing effects on the local DNA structure. Finally, a combination of MD and EPR allowed us to test the validity of the application of the Model-Free (M-F) approach coupled with the partial averaging of magnetic tensors to the simulation of EPR spectra of DNA systems by comparing the resultant EPR spectra with those simulated directly from MD trajectories. The advantage of the M-F based EPR simulation approach over the direct propagation techniques is that it requires motional and order parameters that can be calculated from shorter MD trajectories. The reported MD-EPR methodology is transferable to the prediction and interpretation of EPR spectra of higher order DNA structures with novel types of spin labels.

  13. A Geant4-based Simulation to Evaluate the Feasibility of Using Nuclear Resonance Fluorescence (NRF) in Determining Atomic Compositions of Body Tissue in Cancer Diagnostics and Irradiation

    Science.gov (United States)

    Gilbo, Yekaterina; Wijesooriya, Krishni; Liyanage, Nilanga

    2017-01-01

    Customarily applied in homeland security for identifying concealed explosives and chemical weapons, NRF (Nuclear Resonance Fluorescence) may have high potential in determining atomic compositions of body tissue. High energy photons incident on a target excite the target nuclei causing characteristic re-emission of resonance photons. As the nuclei of each isotope have well-defined excitation energies, NRF uniquely indicates the isotopic content of the target. NRF radiation corresponding to nuclear isotopes present in the human body is emitted during radiotherapy based on Bremsstrahlung photons generated in a linear electron accelerator. We have developed a Geant4 simulation in order to help assess NRF capabilities in detecting, mapping, and characterizing tumors. We have imported a digital phantom into the simulation using anatomical data linked to known chemical compositions of various tissues. Work is ongoing to implement the University of Virginia's cancer center treatment setup and patient geometry, and to collect and analyze the simulation's physics quantities to evaluate the potential of NRF for medical imaging applications. Preliminary results will be presented.

  14. A comprehensive picture in the view of atomic scale on piezoelectricity of ZnO tunnel junctions: The first principles simulation

    Directory of Open Access Journals (Sweden)

    Genghong Zhang

    2016-06-01

    Full Text Available Piezoelectricity is closely related with the performance and application of piezoelectric devices. It is a crucial issue to understand its detailed fundamental for designing functional devices with more peculiar performances. Basing on the first principles simulations, the ZnO piezoelectric tunnel junction is taken as an example to systematically investigate its piezoelectricity (including the piezopotential energy, piezoelectric field, piezoelectric polarization and piezocharge and explore their correlation. The comprehensive picture of the piezoelectricity in the ZnO tunnel junction is revealed at atomic scale and it is verified to be the intrinsic characteristic of ZnO barrier, independent of its terminated surface but dependent on its c axis orientation and the applied strain. In the case of the ZnO c axis pointing from right to left, an in-plane compressive strain will induce piezocharges (and a piezopotential energy drop with positive and negative signs (negative and positive signs emerging respectively at the left and right terminated surfaces of the ZnO barrier. Meanwhile a piezoelectric polarization (and a piezoelectric field pointing from right to left (from left to right are also induced throughout the ZnO barrier. All these piezoelectric physical quantities would reverse when the applied strain switches from compressive to tensile. This study provides an atomic level insight into the fundamental behavior of the piezoelectricity of the piezoelectric tunnel junction and should have very useful information for future designs of piezoelectric devices.

  15. A comprehensive picture in the view of atomic scale on piezoelectricity of ZnO tunnel junctions: The first principles simulation

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Genghong; Zhu, Jia; Jiang, Gelei; Sheng, Qiang; Zheng, Yue, E-mail: zhengy35@mail.sysu.edu.cn [State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics and Engineering, Sun Yat-sen University, Guangzhou 510275 (China); Micro& Nano Physics and Mechanics Research Laboratory, School of Physics and Engineering, Sun Yat-sen University, Guangzhou 510275 (China); Chen, Weijin [State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics and Engineering, Sun Yat-sen University, Guangzhou 510275 (China); Micro& Nano Physics and Mechanics Research Laboratory, School of Physics and Engineering, Sun Yat-sen University, Guangzhou 510275 (China); Sino-French Institute of Nuclear Engineering and Technology, Sun Yat-Sen University, Zhuhai 519082 (China); Wang, Biao, E-mail: wangbiao@mail.sysu.edu.cn [State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics and Engineering, Sun Yat-sen University, Guangzhou 510275 (China); Sino-French Institute of Nuclear Engineering and Technology, Sun Yat-Sen University, Zhuhai 519082 (China)

    2016-06-15

    Piezoelectricity is closely related with the performance and application of piezoelectric devices. It is a crucial issue to understand its detailed fundamental for designing functional devices with more peculiar performances. Basing on the first principles simulations, the ZnO piezoelectric tunnel junction is taken as an example to systematically investigate its piezoelectricity (including the piezopotential energy, piezoelectric field, piezoelectric polarization and piezocharge) and explore their correlation. The comprehensive picture of the piezoelectricity in the ZnO tunnel junction is revealed at atomic scale and it is verified to be the intrinsic characteristic of ZnO barrier, independent of its terminated surface but dependent on its c axis orientation and the applied strain. In the case of the ZnO c axis pointing from right to left, an in-plane compressive strain will induce piezocharges (and a piezopotential energy drop) with positive and negative signs (negative and positive signs) emerging respectively at the left and right terminated surfaces of the ZnO barrier. Meanwhile a piezoelectric polarization (and a piezoelectric field) pointing from right to left (from left to right) are also induced throughout the ZnO barrier. All these piezoelectric physical quantities would reverse when the applied strain switches from compressive to tensile. This study provides an atomic level insight into the fundamental behavior of the piezoelectricity of the piezoelectric tunnel junction and should have very useful information for future designs of piezoelectric devices.

  16. Effects of spin orbital coupling on atomic and electronic structures in Al2Cu and Al2Au crystal and liquid phases via ab initio molecular dynamics simulations

    International Nuclear Information System (INIS)

    Wang, Y.; Lu, Y.H.; Wang, X.D.; Cao, Q.P.; Zhang, D.X.; Jiang, J.Z.

    2014-01-01

    Highlights: • The SOC effect affects the cohesion energy of crystal phase. • The effect of SOC was reduced due to random local atomic structures in liquids. • The local geometrical structures also affect the melting points. • Both SOC effect and local atomic structures are important for melting point difference. - Abstract: The origin of different melting points between Al 2 Cu and Al 2 Au has been studied using ab initio molecular dynamics simulations. Cohesive energy, electronic structures and structure information of both crystal and liquid phases have been analyzed. It is found that spin orbital coupling (SOC) plays an important role on the cohesive energy of crystal phase, consistent with the different melting points of these two alloys. Whereas, it seems that SOC has no effect on the formation energy and structure of liquid phase. Possible mechanism of reduced SOC effect at liquid phase is proposed. Our results are helpful to understand the glass formation ability difference between Al 2 Cu and Al 2 Au

  17. Simulation of the microstructural evolution under irradiation of dilute Fe-CuNiMnSi alloys by atomic kinetic monte Carlo model based on ab initio data

    International Nuclear Information System (INIS)

    Vincent, E.; Domain, C.; Vincent, E.; Becquart, C.S.

    2008-01-01

    Full text of publication follows. The embrittlement and the hardening of pressure vessel steels under radiation has been correlated with the presence solutes such as Cu, Ni, Mn and Si. Indeed it has been observed that under irradiation, these solutes tend to gather to form more or less dilute clusters. The interactions of these solutes with radiation induced point defects thus need to be characterised properly in order to understand the elementary mechanisms behind the formation of these clusters. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects (vacancies as well as interstitials) with solute atoms in dilute FeX alloys (X Cu, Mn, Ni or Si) in order to build a database used to parameterize an atomic kinetic Monte Carlo model. The model has been applied to simulate thermal ageing as well as irradiation conditions in dilute Fe-CuNiMnSi alloys. Results obtained with this model will be presented. (authors)

  18. Atomic structure of glassy Mg60Cu30Y10 investigated with EXAFS, x-ray and neutron diffraction, and reverse Monte Carlo simulations

    DEFF Research Database (Denmark)

    Jovari, P.; Saksl, K.; Pryds, Nini

    2007-01-01

    Short range order of amorphous Mg60Cu30Y10 was investigated by x-ray and neutron diffraction, Cu and Y K-edge x-ray absorption fine structure measurements, and the reverse Monte Carlo simulation technique. We found that Mg-Mg and Mg-Cu nearest neighbor distances are very similar to values found...... in crystalline Mg2Cu. The Cu-Y coordination number is 1.1 +/- 0.2, and the Cu-Y distance is similar to 4% shorter than the sum of atomic radii, suggesting that attraction between Cu and Y plays an important role in stabilizing the glassy state. Thermal stability and structure evolution upon annealing were also...

  19. Simulations

    CERN Document Server

    Ngada, Narcisse

    2015-06-15

    The complexity and cost of building and running high-power electrical systems make the use of simulations unavoidable. The simulations available today provide great understanding about how systems really operate. This paper helps the reader to gain an insight into simulation in the field of power converters for particle accelerators. Starting with the definition and basic principles of simulation, two simulation types, as well as their leading tools, are presented: analog and numerical simulations. Some practical applications of each simulation type are also considered. The final conclusion then summarizes the main important items to keep in mind before opting for a simulation tool or before performing a simulation.

  20. Atom optics

    International Nuclear Information System (INIS)

    Balykin, V. I.; Jhe, W.

    1999-01-01

    Atom optics, in analogy to neutron and electron optics, deals with the realization of as a traditional elements, such as lenes, mirrors, beam splitters and atom interferometers, as well as a new 'dissipative' elements such as a slower and a cooler, which have no analogy in an another types of optics. Atom optics made the development of atom interferometer with high sensitivity for measurement of acceleration and rotational possible. The practical interest in atom optics lies in the opportunities to create atom microprobe with atom-size resolution and minimum damage of investigated objects. (Cho, G. S.)

  1. Temperature Dependence of the OH- + CH3I Reaction Kinetics. Experimental and Simulation Studies and Atomic-Level Dynamics (Postprint)

    Science.gov (United States)

    2013-11-25

    reaction time, the core of the flow was sampled through a small orifice in a rounded nose cone, while the bulk of the gas was pumped by an oil free...with direct dynamics simulations,6’ 10’ 11’ 13- 17 have provided an atomistic understanding of the dynamics of gas phase x- + CH3Y reactions. In...OH- was mass selected using a quadrupole mass filter, injected into the flow tube through a Venturi inlet, and carried downstream by a helium

  2. Studies of base pair sequence effects on DNA solvation based on all-atom molecular dynamics simulations.

    Science.gov (United States)

    Dixit, Surjit B; Mezei, Mihaly; Beveridge, David L

    2012-07-01

    Detailed analyses of the sequence-dependent solvation and ion atmosphere of DNA are presented based on molecular dynamics (MD) simulations on all the 136 unique tetranucleotide steps obtained by the ABC consortium using the AMBER suite of programs. Significant sequence effects on solvation and ion localization were observed in these simulations. The results were compared to essentially all known experimental data on the subject. Proximity analysis was employed to highlight the sequence dependent differences in solvation and ion localization properties in the grooves of DNA. Comparison of the MD-calculated DNA structure with canonical A- and B-forms supports the idea that the G/C-rich sequences are closer to canonical A- than B-form structures, while the reverse is true for the poly A sequences, with the exception of the alternating ATAT sequence. Analysis of hydration density maps reveals that the flexibility of solute molecule has a significant effect on the nature of observed hydration. Energetic analysis of solute-solvent interactions based on proximity analysis of solvent reveals that the GC or CG base pairs interact more strongly with water molecules in the minor groove of DNA that the AT or TA base pairs, while the interactions of the AT or TA pairs in the major groove are stronger than those of the GC or CG pairs. Computation of solvent-accessible surface area of the nucleotide units in the simulated trajectories reveals that the similarity with results derived from analysis of a database of crystallographic structures is excellent. The MD trajectories tend to follow Manning's counterion condensation theory, presenting a region of condensed counterions within a radius of about 17 A from the DNA surface independent of sequence. The GC and CG pairs tend to associate with cations in the major groove of the DNA structure to a greater extent than the AT and TA pairs. Cation association is more frequent in the minor groove of AT than the GC pairs. In general, the

  3. Modeling the Self-assembly and Stability of DHPC Micelles using Atomic Resolution and Coarse Grained MD Simulations

    DEFF Research Database (Denmark)

    Kraft, Johan Frederik; Vestergaard, Mikkel; Schiøtt, Birgit

    2012-01-01

    Membrane mimics such as micelles and bicelles are widely used in experiments involving membrane proteins. With the aim of being able to carry out molecular dynamics simulations in environments comparable to experimental conditions, we set out to test the ability of both coarse grained and atomistic...... resolution force fields to model the experimentally observed behavior of the lipid 1,2-dihexanoyl-sn-glycero-3-phosphocholine (DHPC), which is a widely used lipid for biophysical characterization of membrane proteins. It becomes clear from our results that a satisfactory modeling of DHPC aggregates...

  4. Atomic scale simulation of H2O2 permeation through aquaporin: toward the understanding of plasma cancer treatment

    Science.gov (United States)

    Yusupov, Maksudbek; Yan, Dayun; Cordeiro, Rodrigo M.; Bogaerts, Annemie

    2018-03-01

    Experiments have demonstrated the potential selective anticancer capacity of cold atmospheric plasmas (CAPs), but the underlying mechanisms remain unclear. Using computer simulations, we try to shed light on the mechanism of selectivity, based on aquaporins (AQPs), i.e. transmembrane protein channels transferring external H2O2 and other reactive oxygen species, created e.g. by CAPs, to the cell interior. Specifically, we perform molecular dynamics simulations for the permeation of H2O2 through AQP1 (one of the members of the AQP family) and the palmitoyl-oleoyl-phosphatidylcholine (POPC) phospholipid bilayer (PLB). The free energy barrier of H2O2 across AQP1 is lower than for the POPC PLB, while the permeability coefficient, calculated using the free energy and diffusion rate profiles, is two orders of magnitude higher. This indicates that the delivery of H2O2 into the cell interior should be through AQP. Our study gives a better insight into the role of AQPs in the selectivity of CAPs for treating cancer cells.

  5. 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)

  6. 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)

  7. Simulant molecules with trivalent or pentavalent phosphorus atoms: bond dissociation energies and other thermodynamic and structural properties from quantum chemical models.

    Science.gov (United States)

    Hahn, David K; RaghuVeer, Krishans S; Ortiz, J V

    2011-08-04

    The CBS-QB3 and G4 thermochemical models have been used to generate energetic, structural, and spectroscopic data on a set of molecules with trivalent or pentavalent phosphorus atoms that can serve as simulants of chemical warfare agents. Based on structural data, the conformational stabilities of these molecules are explained in terms of the anomeric interaction within the OPOC and OPSC fragments. For those cases where experimental data are available, comparisons have been made between calculated and previously reported vibrational frequencies. All varieties of bond dissociation energies have been examined except those for C-H and P═O bonds. In trivalent phosphorus molecules, the O-C and S-C bonds have the lowest dissociation energies. In the pentavalent phosphorus set, the S-C bonds, followed by P-S bonds, have the lowest dissociation energies. In the fluorinated simulant molecules, the P-F bond is strongest, and the P-C or O-C bonds are weakest. © 2011 American Chemical Society

  8. Molecular dynamics simulation for the influence of incident angles of energetic carbon atoms on the structure and properties of diamond-like carbon films

    International Nuclear Information System (INIS)

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

    2014-01-01

    The influence of incident angles of energetic carbon atoms (0–60°) on the structure and properties of diamond-like carbon (DLC) films was investigated by the molecular dynamics simulation using a Tersoff interatomic potential. The present simulation revealed that as the incident angles increased from 0 to 60°, the surface roughness of DLC films increased and the more porous structure was generated. Along the growth direction of DLC films, the whole system could be divided into four regions including substrate region, transition region, stable region and surface region except the case at the incident angle of 60°. When the incident angle was 45°, the residual stress was significantly reduced by 12% with little deterioration of mechanical behavior. The further structure analysis using both the bond angles and bond length distributions indicated that the compressive stress reduction mainly resulted from the relaxation of highly distorted C–C bond length. - Highlights: • The dependence of films properties on different incident angles was investigated. • The change of incident angles reduced the stress without obvious damage of density. • The stress reduction attributed to the relaxation of highly distorted bond length

  9. Modelling the local atomic structure of molybdenum in nuclear waste glasses with ab initio molecular dynamics simulations.

    Science.gov (United States)

    Konstantinou, Konstantinos; Sushko, Peter V; Duffy, Dorothy M

    2016-09-21

    The nature of chemical bonding of molybdenum in high level nuclear waste glasses has been elucidated by ab initio molecular dynamics simulations. Two compositions, (SiO 2 ) 57.5 -(B 2 O 3 ) 10 -(Na 2 O) 15 -(CaO) 15 -(MoO 3 ) 2.5 and (SiO 2 ) 57.3 -(B 2 O 3 ) 20 -(Na 2 O) 6.8 -(Li 2 O) 13.4 -(MoO 3 ) 2.5 , were considered in order to investigate the effect of ionic and covalent components on the glass structure and the formation of the crystallisation precursors (Na 2 MoO 4 and CaMoO 4 ). The coordination environments of Mo cations and the corresponding bond lengths calculated from our model are in excellent agreement with experimental observations. The analysis of the first coordination shell reveals two different types of molybdenum host matrix bonds in the lithium sodium borosilicate glass. Based on the structural data and the bond valence model, we demonstrate that the Mo cation can be found in a redox state and the molybdate tetrahedron can be connected with the borosilicate network in a way that inhibits the formation of crystalline molybdates. These results significantly extend our understanding of bonding in Mo-containing nuclear waste glasses and demonstrate that tailoring the glass composition to specific heavy metal constituents can facilitate incorporation of heavy metals at high concentrations.

  10. Efficient molecular mechanics simulations of the folding, orientation, and assembly of peptides in lipid bilayers using an implicit atomic solvation model

    Science.gov (United States)

    Bordner, Andrew J.; Zorman, Barry; Abagyan, Ruben

    2011-10-01

    Membrane proteins comprise a significant fraction of the proteomes of sequenced organisms and are the targets of approximately half of marketed drugs. However, in spite of their prevalence and biomedical importance, relatively few experimental structures are available due to technical challenges. Computational simulations can potentially address this deficit by providing structural models of membrane proteins. Solvation within the spatially heterogeneous membrane/solvent environment provides a major component of the energetics driving protein folding and association within the membrane. We have developed an implicit solvation model for membranes that is both computationally efficient and accurate enough to enable molecular mechanics predictions for the folding and association of peptides within the membrane. We derived the new atomic solvation model parameters using an unbiased fitting procedure to experimental data and have applied it to diverse problems in order to test its accuracy and to gain insight into membrane protein folding. First, we predicted the positions and orientations of peptides and complexes within the lipid bilayer and compared the simulation results with solid-state NMR structures. Additionally, we performed folding simulations for a series of host-guest peptides with varying propensities to form alpha helices in a hydrophobic environment and compared the structures with experimental measurements. We were also able to successfully predict the structures of amphipathic peptides as well as the structures for dimeric complexes of short hexapeptides that have experimentally characterized propensities to form beta sheets within the membrane. Finally, we compared calculated relative transfer energies with data from experiments measuring the effects of mutations on the free energies of translocon-mediated insertion of proteins into lipid bilayers and of combined folding and membrane insertion of a beta barrel protein.

  11. Nanomaterials under extreme environments: A study of structural and dynamic properties using reactive molecular dynamics simulations

    Science.gov (United States)

    Shekhar, Adarsh

    Nanotechnology is becoming increasingly important with the continuing advances in experimental techniques. As researchers around the world are trying to expand the current understanding of the behavior of materials at the atomistic scale, the limited resolution of equipment, both in terms of time and space, act as roadblocks to a comprehensive study. Numerical methods, in general and molecular dynamics, in particular act as able compliment to the experiments in our quest for understanding material behavior. In this research work, large scale molecular dynamics simulations to gain insight into the mechano-chemical behavior under extreme conditions of a variety of systems with many real world applications. The body of this work is divided into three parts, each covering a particular system: 1) Aggregates of aluminum nanoparticles are good solid fuel due to high flame propagation rates. Multi-million atom molecular dynamics simulations reveal the mechanism underlying higher reaction rate in a chain of aluminum nanoparticles as compared to an isolated nanoparticle. This is due to the penetration of hot atoms from reacting nanoparticles to an adjacent, unreacted nanoparticle, which brings in external heat and initiates exothermic oxidation reactions. 2) Cavitation bubbles readily occur in fluids subjected to rapid changes in pressure. We use billion-atom reactive molecular dynamics simulations on a 163,840-processor BlueGene/P supercomputer to investigate chemical and mechanical damages caused by shock-induced collapse of nanobubbles in water near amorphous silica. Collapse of an empty nanobubble generates high-speed nanojet, resulting in the formation of a pit on the surface. The pit contains a large number of silanol groups and its volume is found to be directly proportional to the volume of the nanobubble. The gas-filled bubbles undergo partial collapse and consequently the damage on the silica surface is mitigated. 3) The structure and dynamics of water confined in

  12. Simulation-extrapolation method to address errors in atomic bomb survivor dosimetry on solid cancer and leukaemia mortality risk estimates, 1950-2003

    Energy Technology Data Exchange (ETDEWEB)

    Allodji, Rodrigue S.; Schwartz, Boris; Diallo, Ibrahima; Vathaire, Florent de [Gustave Roussy B2M, Radiation Epidemiology Group/CESP - Unit 1018 INSERM, Villejuif Cedex (France); Univ. Paris-Sud, Villejuif (France); Agbovon, Cesaire [Pierre and Vacances - Center Parcs Group, L' artois - Espace Pont de Flandre, Paris Cedex 19 (France); Laurier, Dominique [Institut de Radioprotection et de Surete Nucleaire (IRSN), DRPH, SRBE, Laboratoire d' epidemiologie, BP17, Fontenay-aux-Roses Cedex (France)

    2015-08-15

    Analyses of the Life Span Study (LSS) of Japanese atomic bombing survivors have routinely incorporated corrections for additive classical measurement errors using regression calibration. Recently, several studies reported that the efficiency of the simulation-extrapolation method (SIMEX) is slightly more accurate than the simple regression calibration method (RCAL). In the present paper, the SIMEX and RCAL methods have been used to address errors in atomic bomb survivor dosimetry on solid cancer and leukaemia mortality risk estimates. For instance, it is shown that using the SIMEX method, the ERR/Gy is increased by an amount of about 29 % for all solid cancer deaths using a linear model compared to the RCAL method, and the corrected EAR 10{sup -4} person-years at 1 Gy (the linear terms) is decreased by about 8 %, while the corrected quadratic term (EAR 10{sup -4} person-years/Gy{sup 2}) is increased by about 65 % for leukaemia deaths based on a linear-quadratic model. The results with SIMEX method are slightly higher than published values. The observed differences were probably due to the fact that with the RCAL method the dosimetric data were partially corrected, while all doses were considered with the SIMEX method. Therefore, one should be careful when comparing the estimated risks and it may be useful to use several correction techniques in order to obtain a range of corrected estimates, rather than to rely on a single technique. This work will enable to improve the risk estimates derived from LSS data, and help to make more reliable the development of radiation protection standards. (orig.)

  13. Modeling and simulation of the atomization process in the ceramic tile industry; Modelagem e simulacao do processo de atomizacao na industria de revestimento ceramico

    Energy Technology Data Exchange (ETDEWEB)

    Favalli, Renata Cristina

    2002-07-01

    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

  14. Modeling and simulation of the atomization process in the ceramic tile industry; Modelagem e simulacao do processo de atomizacao na industria de revestimento ceramico

    Energy Technology Data Exchange (ETDEWEB)

    Favalli, Renata Cristina

    2002-07-01

    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

  15. Atomic polarizabilities

    International Nuclear Information System (INIS)

    Safronova, M. S.; Mitroy, J.; Clark, Charles W.; Kozlov, M. G.

    2015-01-01

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed

  16. Atomic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Safronova, M. S. [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin NT 0909 (Australia); Clark, Charles W. [Joint Quantum Institute, National Institute of Standards and Technology and the University of Maryland, Gaithersburg, Maryland 20899-8410 (United States); Kozlov, M. G. [Petersburg Nuclear Physics Institute, Gatchina 188300 (Russian Federation)

    2015-01-22

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed.

  17. Atomic physics

    CERN Document Server

    Foot, Christopher J

    2007-01-01

    This text will thoroughly update the existing literature on atomic physics. Intended to accompany an advanced undergraduate course in atomic physics, the book will lead the students up to the latest advances and the applications to Bose-Einstein Condensation of atoms, matter-wave inter-ferometry and quantum computing with trapped ions. The elementary atomic physics covered in the early chapters should be accessible to undergraduates when they are first introduced to the subject. To complement. the usual quantum mechanical treatment of atomic structure the book strongly emphasizes the experimen

  18. 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)

  19. Atomic physics

    International Nuclear Information System (INIS)

    Armbruster, P.; Beyer, H.; Bosch, F.; Dohmann, H.D.; Kozhuharov, C.; Liesen, D.; Mann, R.; Mokler, P.H.

    1984-01-01

    The heavy ion accelerator UNILAC is well suited to experiments in the field of atomic physics because, with the aid of high-energy heavy ions atoms can be produced in exotic states - that is, heavy atoms with only a few electrons. Also, in close collisions of heavy ions (atomic number Z 1 ) and heavy target atoms (Z 2 ) short-lived quasi-atomic 'superheavy' systems will be formed - huge 'atoms', where the inner electrons are bound in the field of the combined charge Z 1 + Z 2 , which exceeds by far the charge of the known elements (Z <= 109). Those exotic or transient superheavy atoms delivered from the heavy ion accelerator make it possible to study for the first time in a terrestrial laboratory exotic, but fundamental, processes, which occur only inside stars. Some of the basic research carried out with the UNILAC is discussed. This includes investigation of highly charged heavy atoms with the beam-foil method, the spectroscopy of highly charged slow-recoil ions, atomic collision studies with highly ionised, decelerated ions and investigations of super-heavy quasi-atoms. (U.K.)

  20. Ultracold atoms on atom chips

    DEFF Research Database (Denmark)

    Krüger, Peter; Hofferberth, S.; Haller, E.

    2005-01-01

    Miniaturized potentials near the surface of atom chips can be used as flexible and versatile tools for the manipulation of ultracold atoms on a microscale. The full scope of possibilities is only accessible if atom-surface distances can be reduced to microns. We discuss experiments in this regime...

  1. 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.

  2. Ubiquitous atom

    International Nuclear Information System (INIS)

    Spruch, G.M.; Spruch, L.

    1974-01-01

    The fundamentals of modern physics, including the basic physics and chemistry of the atom, elementary particles, cosmology, periodicity, and recent advances, are surveyed. The biology and chemistry of the life process is discussed to provide a background for considering the effects of atomic particles on living things. The uses of atomic power in space travel, merchant shipping, food preservation, desalination, and nuclear clocks are explored. (Pollut. Abstr.)

  3. Atomic physics

    International Nuclear Information System (INIS)

    Anon.

    1976-01-01

    Research activities in atomic physics at Lawrence Berkeley Laboratory during 1976 are described. Topics covered include: experiments on stored ions; test for parity violation in neutral weak currents; energy conservation and astrophysics; atomic absorption spectroscopy, atomic and molecular detectors; theoretical studies of quantum electrodynamics and high-z ions; atomic beam magnetic resonance; radiative decay from the 2 3 Po, 2 levels of helium-like argon; quenching of the metastable 2S/sub 1/2/ state of hydrogen-like argon in an external electric field; and lifetime of the 2 3 Po level of helium-like krypton

  4. 3-Dimensional atomic scale structure of the ionic liquid-graphite interface elucidated by AM-AFM and quantum chemical simulations

    Science.gov (United States)

    Page, Alister J.; Elbourne, Aaron; Stefanovic, Ryan; Addicoat, Matthew A.; Warr, Gregory G.; Voïtchovsky, Kislon; Atkin, Rob

    2014-06-01

    In situ amplitude modulated atomic force microscopy (AM-AFM) and quantum chemical simulations are used to resolve the structure of the highly ordered pyrolytic graphite (HOPG)-bulk propylammonium nitrate (PAN) interface with resolution comparable with that achieved for frozen ionic liquid (IL) monolayers using STM. This is the first time that (a) molecular resolution images of bulk IL-solid interfaces have been achieved, (b) the lateral structure of the IL graphite interface has been imaged for any IL, (c) AM-AFM has elucidated molecular level structure immersed in a viscous liquid and (d) it has been demonstrated that the IL structure at solid surfaces is a consequence of both thermodynamic and kinetic effects. The lateral structure of the PAN-graphite interface is highly ordered and consists of remarkably well-defined domains of a rhomboidal superstructure composed of propylammonium cations preferentially aligned along two of the three directions in the underlying graphite lattice. The nanostructure is primarily determined by the cation. Van der Waals interactions between the propylammonium chains and the surface mean that the cation is enriched in the surface layer, and is much less mobile than the anion. The presence of a heterogeneous lateral structure at an ionic liquid-solid interface has wide ranging ramifications for ionic liquid applications, including lubrication, capacitive charge storage and electrodeposition.In situ amplitude modulated atomic force microscopy (AM-AFM) and quantum chemical simulations are used to resolve the structure of the highly ordered pyrolytic graphite (HOPG)-bulk propylammonium nitrate (PAN) interface with resolution comparable with that achieved for frozen ionic liquid (IL) monolayers using STM. This is the first time that (a) molecular resolution images of bulk IL-solid interfaces have been achieved, (b) the lateral structure of the IL graphite interface has been imaged for any IL, (c) AM-AFM has elucidated molecular level

  5. Atomic physics

    CERN Document Server

    Born, Max

    1969-01-01

    The Nobel Laureate's brilliant exposition of the kinetic theory of gases, elementary particles, the nuclear atom, wave-corpuscles, atomic structure and spectral lines, electron spin and Pauli's principle, quantum statistics, molecular structure and nuclear physics. Over 40 appendices, a bibliography, numerous figures and graphs.

  6. 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, ...

  7. Atom spectroscopy

    International Nuclear Information System (INIS)

    Kodling, K.

    1981-01-01

    Experiments on atom photoabsorption spectroscopy using synchrotron radiation in the 10-1000 eV range are reviewed. Properties of the necessary synchrotron radiation and the experiment on absorption spectroscopy are briefly described. Comparison with other spectroscopy methods is conducted. Some data on measuring photoabsorption, photoelectron emission and atom mass spectra are presented [ru

  8. Exotic atoms

    International Nuclear Information System (INIS)

    Horvath, D.; Lambrecht, R.M.

    1984-01-01

    This bibliography on exotic atoms covers the years 1939 till 1982. The annual entries are headed by an introduction describing the state of affairs of the branch of science and listing the main applications in quantum electrodynamics, particle physics, nuclear physics, atomic physics, chemical physics and biological sciences. The bibliography includes an author index and a subject index. (Auth.)

  9. Simulation

    DEFF Research Database (Denmark)

    Gould, Derek A; Chalmers, Nicholas; Johnson, Sheena J

    2012-01-01

    Recognition of the many limitations of traditional apprenticeship training is driving new approaches to learning medical procedural skills. Among simulation technologies and methods available today, computer-based systems are topical and bring the benefits of automated, repeatable, and reliable p...... performance assessments. Human factors research is central to simulator model development that is relevant to real-world imaging-guided interventional tasks and to the credentialing programs in which it would be used....

  10. 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.

  11. Atomic fusion, Gerrard atomic fusion

    International Nuclear Information System (INIS)

    Gerrard, T.H.

    1980-01-01

    In the approach to atomic fusion described here the heat produced in a fusion reaction, which is induced in a chamber by the interaction of laser beams and U.H.F. electromagnetic beams with atom streams, is transferred to a heat exchanger for electricity generation by a coolant flowing through a jacket surrounding the chamber. (U.K.)

  12. Superradiators created atom by atom

    Science.gov (United States)

    Meschede, Dieter

    2018-02-01

    High radiation rates are usually associated with macroscopic lasers. Laser radiation is “coherent”—its amplitude and phase are well-defined—but its generation requires energy inputs to overcome loss. Excited atoms spontaneously emit in a random and incoherent fashion, and for N such atoms, the emission rate simply increases as N. However, if these atoms are in close proximity and coherently coupled by a radiation field, this microscopic ensemble acts as a single emitter whose emission rate increases as N2 and becomes “superradiant,” to use Dicke's terminology (1). On page 662 of this issue, Kim et al. (2) show the buildup of coherent light fields through collective emission from atomic radiators injected one by one into a resonator field. There is only one atom ever in the cavity, but the emission is still collective and superradiant. These results suggest another route toward thresholdless lasing.

  13. Simulation

    CERN Document Server

    Ross, Sheldon

    2006-01-01

    Ross's Simulation, Fourth Edition introduces aspiring and practicing actuaries, engineers, computer scientists and others to the practical aspects of constructing computerized simulation studies to analyze and interpret real phenomena. Readers learn to apply results of these analyses to problems in a wide variety of fields to obtain effective, accurate solutions and make predictions about future outcomes. This text explains how a computer can be used to generate random numbers, and how to use these random numbers to generate the behavior of a stochastic model over time. It presents the statist

  14. Atomic interferometry

    International Nuclear Information System (INIS)

    Baudon, J.; Robert, J.

    2004-01-01

    Since the theoretical works of L. De Broglie (1924) and the famous experiment of Davisson and Germer (1927), we know that a wave is linked with any particle of mass m by the relation λ = h/(mv), where λ is the wavelength, v the particle velocity and h is the Planck constant. The basic principle of the interferometry of any material particle, atom, molecule or aggregate is simple: using a simple incident wave, several mutually consistent waves (with well-defined relative phases) are generated and controllable phase-shifts are introduced between them in order to generate a wave which is the sum of the previous waves. An interference figure is obtained which consists in a succession of dark and bright fringes. The atomic interferometry is based on the same principle but involves different techniques, different wave equations, but also different beams, sources and correlations which are described in this book. Because of the small possible wavelengths and the wide range of possible atomic interactions, atomic interferometers can be used in many domains from the sub-micron lithography to the construction of sensors like: inertial sensors, gravity-meters, accelerometers, gyro-meters etc. The first chapter is a preliminary study of the space and time diffraction of atoms. The next chapters is devoted to the description of slit, light separation and polarization interferometers, and the last chapter treats of the properties of Bose-Einstein condensates which are interesting in atomic interferometry. (J.S.)

  15. Simulations of the azimuthal distribution of low-energy H atoms scattered off Ag(1 1 0) at grazing incidence: DFT many-body versus model pair potentials

    CERN Document Server

    Cafarelli, P; Benazeth, C; Nieuwjaer, N; Lorente, N

    2003-01-01

    We compare the azimuthal distribution of H atoms after scattering off Ag(1 1 0) obtained by molecular dynamics with different H-Ag(1 1 0) potential energy surfaces (PES) and experimental results. We use grazing incident H atoms and low energies (up to 4 keV). Density functional theory (DFT) calculations are performed for the static case of an H atom in front of an Ag(1 1 0) surface. The surface is represented by an 8-atom slab, and the H atoms form 1x1 and 2x2 supercells. The generalized gradient approximation is used. Classical trajectories are evaluated on the obtained PES, and the azimuthal distribution of the scattered atoms is calculated. Good agreement with experiment is obtained which gives us some confidence in the correct description of the system at low energies by the static DFT calculations. These results are also compared with pair-potential calculations. The accuracy of trajectories may be important for the correct evaluation of charge transfer, energy loss and straggling during ion-surface coll...

  16. 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.

  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. 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)

  19. Atomic secrecy

    International Nuclear Information System (INIS)

    Sweet, W.

    1979-01-01

    An article, The H-Bomb Secret: How We Got It, Why We're Telling It, by Howard Morland was to be published in The Progressive magazine in February, 1979. The government, after learning of the author's and the editors' intention to publish the article and failing to persuade them to voluntarily delete about 20% of the text and all of the diagrams showing how an H-bomb works, requested a court injunction against publication. Acting under the Atomic Energy Act of 1954, US District Court Judge Robert W. Warren granted the government's request on March 26. Events dealing with the case are discussed in this publication. Section 1, Progressive Hydrogen Bomb Case, is discussed under the following: Court Order Blocking Magazine Report; Origins of the Howard Morland Article; Author's Motives, Defense of Publication; and Government Arguments Against Disclosure. Section 2, Access to Atomic Data Since 1939, contains information on need for secrecy during World War II; 1946 Atomic Energy Act and its effects; Soviet A-Bomb and the US H-Bomb; and consequences of 1954 Atomic Energy Act. Section 3, Disputed Need for Atomic Secrecy, contains papers entitled: Lack of Studies on H-Bomb Proliferation; Administration's Position on H-Bombs; and National Security Needs vs Free Press

  20. 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

  1. 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

  2. Antimatter atoms

    International Nuclear Information System (INIS)

    Anon.

    1996-01-01

    In january 1996, CERN broadcasted the information of the creation of nine anti-hydrogen atoms, observed through disintegration products. The experimental facility was CERN LEAR ring. An antiproton beam scattered a xenon jet, and the resulting antimatter was first selected by its insensitivity to beam bending magnets. Their disintegration was detected in thin NaI detectors, in which the anti-atoms are at once deprived from their positron. Then, magnetic and time-of-flight spectrometers are used. (D.L.)

  3. Atomic theories

    CERN Document Server

    Loring, FH

    2014-01-01

    Summarising the most novel facts and theories which were coming into prominence at the time, particularly those which had not yet been incorporated into standard textbooks, this important work was first published in 1921. The subjects treated cover a wide range of research that was being conducted into the atom, and include Quantum Theory, the Bohr Theory, the Sommerfield extension of Bohr's work, the Octet Theory and Isotopes, as well as Ionisation Potentials and Solar Phenomena. Because much of the material of Atomic Theories lies on the boundary between experimentally verified fact and spec

  4. Atoms stories

    International Nuclear Information System (INIS)

    Radvanyi, P.; Bordry, M.

    1988-01-01

    Physicists from different countries told each evening during one learning week, to an audience of young people, some great discoveries in evoking the difficulties and problems to which the researchers were confronted. From Antiquity to a more recent history, it is a succession of atoms stories. (N.C.)

  5. Atomic physics

    International Nuclear Information System (INIS)

    Held, B.

    1991-01-01

    This general book describes the change from classical physics to quantum physics. The first part presents atom evolution since antiquity and introduces fundamental quantities and elements of relativity. Experiments which have contributed to the evolution of knowledge on matter are analyzed in the second part. Applications of wave mechanics to the study of matter properties are presented in the third part [fr

  6. Large-Scale Reactive Atomistic Simulation of Shock-induced Initiation Processes in Energetic Materials

    Science.gov (United States)

    Thompson, Aidan

    2013-06-01

    Initiation in energetic materials is fundamentally dependent on the interaction between a host of complex chemical and mechanical processes, occurring on scales ranging from intramolecular vibrations through molecular crystal plasticity up to hydrodynamic phenomena at the mesoscale. A variety of methods (e.g. quantum electronic structure methods (QM), non-reactive classical molecular dynamics (MD), mesoscopic continuum mechanics) exist to study processes occurring on each of these scales in isolation, but cannot describe how these processes interact with each other. In contrast, the ReaxFF reactive force field, implemented in the LAMMPS parallel MD code, allows us to routinely perform multimillion-atom reactive MD simulations of shock-induced initiation in a variety of energetic materials. This is done either by explicitly driving a shock-wave through the structure (NEMD) or by imposing thermodynamic constraints on the collective dynamics of the simulation cell e.g. using the Multiscale Shock Technique (MSST). These MD simulations allow us to directly observe how energy is transferred from the shockwave into other processes, including intramolecular vibrational modes, plastic deformation of the crystal, and hydrodynamic jetting at interfaces. These processes in turn cause thermal excitation of chemical bonds leading to initial chemical reactions, and ultimately to exothermic formation of product species. Results will be presented on the application of this approach to several important energetic materials, including pentaerythritol tetranitrate (PETN) and ammonium nitrate/fuel oil (ANFO). In both cases, we validate the ReaxFF parameterizations against QM and experimental data. For PETN, we observe initiation occurring via different chemical pathways, depending on the shock direction. For PETN containing spherical voids, we observe enhanced sensitivity due to jetting, void collapse, and hotspot formation, with sensitivity increasing with void size. For ANFO, we

  7. Atomic kinetic Monte Carlo model based on ab initio data: Simulation of microstructural evolution under irradiation of dilute Fe-CuNiMnSi alloys

    International Nuclear Information System (INIS)

    Vincent, E.; Becquart, C.S.; Domain, C.

    2007-01-01

    The embrittlement of pressure vessel steels under radiation has been long ago correlated with the presence of Cu solutes. Other solutes such as Ni, Mn and Si are now suspected to contribute also to the embrittlement. The interactions of these solutes with radiation induced point defects thus need to be characterized properly in order to understand the elementary mechanisms behind the formation of the clusters formed upon radiation. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects with solute atoms in dilute FeX alloys (X = Cu, Mn, Ni or Si) in order to build a database used to parameterise an atomic kinetic Monte Carlo model. Some results of irradiation damage in dilute Fe-CuNiMnSi alloys obtained with this model are presented

  8. Atomic kinetic Monte Carlo model based on ab initio data: Simulation of microstructural evolution under irradiation of dilute Fe CuNiMnSi alloys

    Science.gov (United States)

    Vincent, E.; Becquart, C. S.; Domain, C.

    2007-02-01

    The embrittlement of pressure vessel steels under radiation has been long ago correlated with the presence of Cu solutes. Other solutes such as Ni, Mn and Si are now suspected to contribute also to the embrittlement. The interactions of these solutes with radiation induced point defects thus need to be characterized properly in order to understand the elementary mechanisms behind the formation of the clusters formed upon radiation. Ab initio calculations based on the density functional theory have been performed to determine the interactions of point defects with solute atoms in dilute FeX alloys (X = Cu, Mn, Ni or Si) in order to build a database used to parameterise an atomic kinetic Monte Carlo model. Some results of irradiation damage in dilute Fe-CuNiMnSi alloys obtained with this model are presented.

  9. The unified mechanism of aging effects in both martensite and parent phase for shape-memory alloys: atomic-level simulations

    Science.gov (United States)

    Deng, J.; Ding, X.; Suzuki, T.; Otsuka, K.; Lookman, T.; Saxena, A.; Sun, J.; Ren, X.

    2011-03-01

    Most shape-memory alloys (SMAs) subject to the aging effects not only in the martensite phase but also in the parent phase. These aging effects have been attracted much attention as they strongly affect the practical applications of SMAs. So far, the intrinsic mechanism of them has remained controversial due to the difficulty in visualization of what happens in atomic scale. In the present study, by using a combination of molecular dynamics method and Monte-Carlo method [1], we investigate the aging effects in both martensite and parent phase. We successfully reproduced the thermal behaviors of aging effects for SMAs, i.e., the Af temperature increase with aging time in martensite and the Ms temperature decrease with aging time in parent phase, which keep good agreement with the experimental observations [2]. In addition, quantitative analysis of the atomic configurations during aging reveals that the aging effects are not associated with a change in the average structure.

  10. 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....

  11. Numerical simulations for quantitative analysis of electrostatic interaction between atomic force microscopy probe and an embedded electrode within a thin dielectric: meshing optimization, sensitivity to potential distribution and impact of cantilever contribution

    Science.gov (United States)

    Azib, M.; Baudoin, F.; Binaud, N.; Villeneuve-Faure, C.; Bugarin, F.; Segonds, S.; Teyssedre, G.

    2018-04-01

    Recent experimental results demonstrated that an electrostatic force distance curve (EFDC) can be used for space charge probing in thin dielectric layers. A main advantage of the method is claimed to be its sensitivity to charge localization, which, however, needs to be substantiated by numerical simulations. In this paper, we have developed a model which permits us to compute an EFDC accurately by using the most sophisticated and accurate geometry for the atomic force microscopy probe. To avoid simplifications and in order to reproduce experimental conditions, the EFDC has been simulated for a system constituted of a polarized electrode embedded in a thin dielectric layer (SiN x ). The individual contributions of forces on the tip and on the cantilever have been analyzed separately to account for possible artefacts. The EFDC sensitivity to potential distribution is studied through the change in electrode shape, namely the width and the depth. Finally, the numerical results have been compared with experimental data.

  12. 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.

  13. 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)

  14. 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)

  15. 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

  16. A coarse-grained elastic network atom contact model and its use in the simulation of protein dynamics and the prediction of the effect of mutations.

    Directory of Open Access Journals (Sweden)

    Vincent Frappier

    2014-04-01

    Full Text Available Normal mode analysis (NMA methods are widely used to study dynamic aspects of protein structures. Two critical components of NMA methods are coarse-graining in the level of simplification used to represent protein structures and the choice of potential energy functional form. There is a trade-off between speed and accuracy in different choices. In one extreme one finds accurate but slow molecular-dynamics based methods with all-atom representations and detailed atom potentials. On the other extreme, fast elastic network model (ENM methods with Cα-only representations and simplified potentials that based on geometry alone, thus oblivious to protein sequence. Here we present ENCoM, an Elastic Network Contact Model that employs a potential energy function that includes a pairwise atom-type non-bonded interaction term and thus makes it possible to consider the effect of the specific nature of amino-acids on dynamics within the context of NMA. ENCoM is as fast as existing ENM methods and outperforms such methods in the generation of conformational ensembles. Here we introduce a new application for NMA methods with the use of ENCoM in the prediction of the effect of mutations on protein stability. While existing methods are based on machine learning or enthalpic considerations, the use of ENCoM, based on vibrational normal modes, is based on entropic considerations. This represents a novel area of application for NMA methods and a novel approach for the prediction of the effect of mutations. We compare ENCoM to a large number of methods in terms of accuracy and self-consistency. We show that the accuracy of ENCoM is comparable to that of the best existing methods. We show that existing methods are biased towards the prediction of destabilizing mutations and that ENCoM is less biased at predicting stabilizing mutations.

  17. Exotic atoms

    International Nuclear Information System (INIS)

    Kunselman, R.

    1993-01-01

    The experiments use a solid hydrogen layer to form muonic hydrogen isotopes that escape into vacuum. The method relies on transfer of the muon from protium to either a deuteron or a triton. The resulting muonic deuterium or muonic tritium will not immediately thermalize because of the very low elastic cross sections, and may be emitted from the surface of the layer. Measurements which detect decay electrons, muonic x-rays, and fusion products have been used to study the processes. A target has been constructed which exploits muonic atom emission in order to learn more about the energy dependence of transfer and muon molecular formation

  18. Physics and performances of III-V nanowire broken-gap heterojunction TFETs using an efficient tight-binding mode-space NEGF model enabling million-atom nanowire simulations.

    Science.gov (United States)

    Afzalian, A; Vasen, T; Ramvall, P; Shen, T-M; Wu, J; Passlack, M

    2018-06-27

    We report the capability to simulate in a quantum-mechanical atomistic fashion record-large nanowire devices, featuring several hundred to millions of atoms and a diameter up to 18.2 nm. We have employed a tight-binding mode-space NEGF technique demonstrating by far the fastest (up to 10 000  ×  faster) but accurate (error  <  1%) atomistic simulations to date. Such technique and capability opens new avenues to explore and understand the physics of nanoscale and mesoscopic devices dominated by quantum effects. In particular, our method addresses in an unprecedented way the technologically-relevant case of band-to-band tunneling (BTBT) in III-V nanowire broken-gap heterojunction tunnel-FETs (HTFETs). We demonstrate an accurate match of simulated BTBT currents to experimental measurements in a 12 nm diameter InAs NW and in an InAs/GaSb Esaki tunneling diode. We apply our TB MS simulations and report the first in-depth atomistic study of the scaling potential of III-V GAA nanowire HTFETs including the effect of electron-phonon scattering and discrete dopant impurity band tails, quantifying the benefits of this technology for low-power low-voltage CMOS applications.

  19. Effects of atomic-level nano-structured hydroxyapatite on adsorption of bone morphogenetic protein-7 and its derived peptide by computer simulation.

    Science.gov (United States)

    Wang, Qun; Wang, Menghao; Lu, Xiong; Wang, Kefeng; Fang, Liming; Ren, Fuzeng; Lu, Guoming

    2017-11-09

    Hydroxyapatite (HA) is the principal inorganic component of bones and teeth and has been widely used as a bone repair material because of its good biocompatibility and bioactivity. Understanding the interactions between proteins and HA is crucial for designing biomaterials for bone regeneration. In this study, we evaluated the effects of atomic-level nano-structured HA (110) surfaces on the adsorption of bone morphogenetic protein-7 (BMP-7) and its derived peptide (KQLNALSVLYFDD) using molecular dynamics and density functional theory methods. The results indicated that the atomic-level morphology of HA significantly affected the interaction strength between proteins and HA substrates. The interactions of BMP-7 and its derived peptide with nano-concave and nano-pillar HA surfaces were stronger than those with flat or nano-groove HA surfaces. The results also revealed that if the groove size of nano-structured HA surfaces matched that of residues in the protein or peptide, these residues were likely to spread into the grooves of the nano-groove, nano-concave, and nano-pillar HA, further strengthening the interactions. These results are helpful in better understanding the adsorption behaviors of proteins onto nano-structured HA surfaces, and provide theoretical guidance for designing novel bioceramic materials for bone regeneration and tissue engineering.

  20. 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

  1. 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.

  2. Effects of spin orbital coupling on atomic and electronic structures in Al{sub 2}Cu and Al{sub 2}Au crystal and liquid phases via ab initio molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Y. [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Lu, Y.H., E-mail: luyh@zju.edu.cn [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Wang, X.D.; Cao, Q.P. [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Zhang, D.X. [State Key Laboratory of Modern Optical Instrumentation, Zhejiang University, Hangzhou 310027 (China); Jiang, J.Z., E-mail: jiangjz@zju.edu.cn [International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China)

    2014-11-15

    Highlights: • The SOC effect affects the cohesion energy of crystal phase. • The effect of SOC was reduced due to random local atomic structures in liquids. • The local geometrical structures also affect the melting points. • Both SOC effect and local atomic structures are important for melting point difference. - Abstract: The origin of different melting points between Al{sub 2}Cu and Al{sub 2}Au has been studied using ab initio molecular dynamics simulations. Cohesive energy, electronic structures and structure information of both crystal and liquid phases have been analyzed. It is found that spin orbital coupling (SOC) plays an important role on the cohesive energy of crystal phase, consistent with the different melting points of these two alloys. Whereas, it seems that SOC has no effect on the formation energy and structure of liquid phase. Possible mechanism of reduced SOC effect at liquid phase is proposed. Our results are helpful to understand the glass formation ability difference between Al{sub 2}Cu and Al{sub 2}Au.

  3. Atomic reactor thermal engineering

    International Nuclear Information System (INIS)

    Kim, Gwang Ryong

    1983-02-01

    This book starts the introduction of atomic reactor thermal engineering including atomic reaction, chemical reaction, nuclear reaction neutron energy and soon. It explains heat transfer, heat production in the atomic reactor, heat transfer of fuel element in atomic reactor, heat transfer and flow of cooler, thermal design of atomic reactor, design of thermodynamics of atomic reactor and various. This deals with the basic knowledge of thermal engineering for atomic reactor.

  4. Atomic energy

    International Nuclear Information System (INIS)

    Ramanna, R.

    1978-01-01

    Development of nuclear science in India, particularly the research and development work at the Bhabha Atomic Research Centre (BARC), Bombay, is described. Among the wide range of materials developed for specific functions under rigorous conditions are nuclear pure grade uranium, zirconium and beryllium, and conventional materials like aluminium, carbon steel and stainless steels. Radioisotopes are produced and used for tracer studies in various fields. Various types of nuclear gauges and nuclear instruments are produced. Radiations have been used to develop new high yielding groundnut mutants with large kernals. The sterile male technique for pest control and radiosterilization technique to process potatoes, onions and marine foods for storage are ready for exploitation. Processes and equipment have been developed for production of electrolytic hydrogen, electrothermal phosphorus and desalinated water. Indigenously manufactured components and materials are now being used for the nuclear energy programme. Indian nuclear power programme strategy is to build heavy water reactors and to utilise their byproduct plutonium and depleted uranium to feed fast breeder reactors which will produce more fissile material than burnt. Finally a special mention has been made of the manpower development programme of the BARC. BARC has established a training school in 1957 giving advanced training in physics, chemistry and various branches of engineering and metallurgy

  5. 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 ...

  6. 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

  7. Comparison between a finite difference model (PUMA) and a finite element model (DELFIN) for simulation of the reactor of the atomic power plant of Atucha I

    International Nuclear Information System (INIS)

    Grant, C.R.

    1996-01-01

    The reactor code PUMA, developed in CNEA, simulates nuclear reactors discretizing space in finite difference elements. Core representation is performed by means a cylindrical mesh, but the reactor channels are arranged in an hexagonal lattice. That is why a mapping using volume intersections must be used. This spatial treatment is the reason of an overestimation of the control rod reactivity values, which must be adjusted modifying the incremental cross sections. Also, a not very good treatment of the continuity conditions between core and reflector leads to an overestimation of channel power of the peripherical fuel elements between 5 to 8 per cent. Another code, DELFIN, developed also in CNEA, treats the spatial discretization using heterogeneous finite elements, allowing a correct treatment of the continuity of fluxes and current among elements and a more realistic representation of the hexagonal lattice of the reactor. A comparison between results obtained using both methods in done in this paper. (author). 4 refs., 3 figs

  8. Pharmacophore generation, atom-based 3D-QSAR, molecular docking and molecular dynamics simulation studies on benzamide analogues as FtsZ inhibitors.

    Science.gov (United States)

    Tripathy, Swayansiddha; Azam, Mohammed Afzal; Jupudi, Srikanth; Sahu, Susanta Kumar

    2017-10-11

    FtsZ is an appealing target for the design of antimicrobial agent that can be used to defeat the multidrug-resistant bacterial pathogens. Pharmacophore modelling, molecular docking and molecular dynamics (MD) simulation studies were performed on a series of three-substituted benzamide derivatives. In the present study a five-featured pharmacophore model with one hydrogen bond acceptors, one hydrogen bond donors, one hydrophobic and two aromatic rings was developed using 97 molecules having MIC values ranging from .07 to 957 μM. A statistically significant 3D-QSAR model was obtained using this pharmacophore hypothesis with a good correlation coefficient (R 2  = .8319), cross validated coefficient (Q 2  = .6213) and a high Fisher ratio (F = 103.9) with three component PLS factor. A good correlation between experimental and predicted activity of the training (R 2  = .83) and test set (R 2  = .67) molecules were displayed by ADHRR.1682 model. The generated model was further validated by enrichment studies using the decoy test and MAE-based criteria to measure the efficiency of the model. The docking studies of all selected inhibitors in the active site of FtsZ protein showed crucial hydrogen bond interactions with Val 207, Asn 263, Leu 209, Gly 205 and Asn-299 residues. The binding free energies of these inhibitors were calculated by the molecular mechanics/generalized born surface area VSGB 2.0 method. Finally, a 15 ns MD simulation was done to confirm the stability of the 4DXD-ligand complex. On a wider scope, the prospect of present work provides insight in designing molecules with better selective FtsZ inhibitory potential.

  9. Atomic-scale investigation of the interactions between tetrabromobisphenol A, tetrabromobisphenol S and bovine trypsin by spectroscopies and molecular dynamics simulations

    International Nuclear Information System (INIS)

    Ding, Keke; Zhang, Huanxin; Wang, Haifei; Lv, Xuan; Pan, Liumeng; Zhang, Wenjing; Zhuang, Shulin

    2015-01-01

    Highlights: • The interaction of TBBPA/TBBPS with bovine trypsin was deciphered for the first time. • The fluorescence of bovine trypsin was quenched in a concentration-dependent mode. • TBBPA and TBBPS bind at the ANS binding site with distinct binding modes. • TBBPS has a higher binding affinity toward bovine trypsin than TBBPA. • Our in vitro and in silico approach is helpful to assess risk of TBBPA-related BFRs. - Abstract: Tetrabromobisphenol A (TBBPA) and its replacement alternative tetrabromobisphenol S (TBBPS) are used widely as brominated flame retardants (BFRs). However, the potential risk of their effects on bovine trypsin remains largely unknown. We investigated the effects of TBBPA and TBBPS to bovine trypsin by the fluorescence spectroscopy, circular dichroism and molecular dynamics (MD) simulations. They statically quenched the intrinsic fluorescence of bovine trypsin in a concentration-dependent mode and caused slight red-shifted fluorescence. The short and long fluorescence lifetime decay components of bovine trypsin were both affected, partly due to the disturbed microenvironmental changes of Trp215. The β-sheet content of bovine trypsin was significantly reduced from 82.4% to 75.7% and 76.6% by TBBPA and TBBPS, respectively, possibly impairing the physiological function of bovine trypsin. TBBPA and TBBPS bind at the 8-anilinonaphthalene-1-sulfonate (ANS) binding site with an association constant of 1.09 × 10 4 M −1 and 2.41 × 10 4 M −1 at 298 K, respectively. MD simulations revealed that van der Waals interactions and hydrogen bond interactions are dominant for TBBPA, whereas electrostatic interactions are critical for TBBPS. Our in vitro and in silico studies are beneficial to the understanding of risk assessment and future design of environmental benign BFRs.

  10. Atomic weight versus atomic mass controversy

    International Nuclear Information System (INIS)

    Holden, N.E.

    1985-01-01

    A problem for the Atomic Weights Commission for the past decade has been the controversial battle over the names ''atomic weight'' and ''atomic mass''. The Commission has considered the arguments on both sides over the years and it appears that this meeting will see more of the same discussion taking place. In this paper, I review the situation and offer some alternatives

  11. 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.)

  12. 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

  13. 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

  14. Highly excited atoms

    International Nuclear Information System (INIS)

    Kleppner, D.; Littman, M.G.; Zimmerman, M.L.

    1981-01-01

    Highly excited atoms are often called Rydberg atoms. These atoms have a wealth of exotic properties which are discussed. Of special interest, are the effects of electric and magnetic fields on Rydberg atoms. Ordinary atoms are scarcely affected by an applied electric or magnetic field; Rydberg atoms can be strongly distorted and even pulled apart by a relatively weak electric field, and they can be squeezed into unexpected shapes by a magnetic field. Studies of the structure of Rydberg atoms in electric and magnetic fields have revealed dramatic atomic phenomena that had not been observed before

  15. 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)

  16. Code ATOM for calculation of atomic characteristics

    International Nuclear Information System (INIS)

    Vainshtein, L.A.

    1990-01-01

    In applying atomic physics to problems of plasma diagnostics, it is necessary to determine some atomic characteristics, including energies and transition probabilities, for very many atoms and ions. Development of general codes for calculation of many types of atomic characteristics has been based on general but comparatively simple approximate methods. The program ATOM represents an attempt at effective use of such a general code. This report gives a brief description of the methods used, and the possibilities of and limitations to the code are discussed. Characteristics of the following processes can be calculated by ATOM: radiative transitions between discrete levels, radiative ionization and recombination, collisional excitation and ionization by electron impact, collisional excitation and ionization by point heavy particle (Born approximation only), dielectronic recombination, and autoionization. ATOM explores Born (for z=1) or Coulomb-Born (for z>1) approximations. In both cases exchange and normalization can be included. (N.K.)

  17. Binding modes and pathway of RHPS4 to human telomeric G-quadruplex and duplex DNA probed by all-atom molecular dynamics simulations with explicit solvent.

    Science.gov (United States)

    Mulholland, Kelly; Siddiquei, Farzana; Wu, Chun

    2017-07-19

    RHPS4, a potent binder to human telomeric DNA G-quadruplex, shows high efficacy in tumor cell growth inhibition. However, it's preferential binding to DNA G-quadruplex over DNA duplex (about 10 fold) remains to be improved toward its clinical application. A high resolution structure of the single-stranded telomeric DNA G-quadruplexes, or B-DNA duplex, in complex with RHPS4 is not available yet, and the binding nature of this ligand to these DNA forms remains to be elusive. In this study, we carried out 40 μs molecular dynamics binding simulations with a free ligand to decipher the binding pathway of RHPS4 to a DNA duplex and three G-quadruplex folders (parallel, antiparallel and hybrid) of the human telomeric DNA sequence. The most stable binding mode identified for the duplex, parallel, antiparallel and hybrid G-quadruplexes is an intercalation, bottom stacking, top intercalation and bottom intercalation mode, respectively. The intercalation mode with similar binding strength to both the duplex and the G-quadruplexes, explains the lack of binding selectivity of RHPS4 to the G-quadruplex form. Therefore, a ligand modification that destabilizes the duplex intercalation mode but stabilizes the G-quadruplex intercalation mode will improve the binding selectivity toward G-quadruplex. The intercalation mode of RHPS4 to both the duplex and the antiparallel and the hybrid G-quadruplex follows a base flipping-insertion mechanism rather than an open-insertion mechanism. The groove binding, the side binding and the intercalation with flipping out of base were observed to be intermediate states before the full intercalation state with paired bases.

  18. 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.

  19. 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.

  20. 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.

  1. Multimillion Dollar Construction Project Completed in Glenn's Icing Research Tunnel

    Science.gov (United States)

    Kevdzija, Susan L.

    2001-01-01

    Over the last year, the Glenn Research Center's Icing Research Tunnel (IRT) underwent a major $5.2 million rehabilitation project as part of the Construction of Facilities program. The scope of the project included redesign and replacement of the 55-yr-old heat exchanger, the addition of fan outlet guide vanes for flow conditioning downstream of the 25-ft-diameter fan, and redesign and replacement of the C and D corner-turning vanes. The purpose of the rehabilitation was to replace old portions of the infrastructure and to improve the aerodynamic flow quality in the tunnel.

  2. 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)

  3. Atomic fountain and applications

    International Nuclear Information System (INIS)

    Rawat, H.S.

    2000-01-01

    An overview of the development of working of MOT along with the basic principle of laser atom cooling and trapping is given. A technique to separate the cooled and trapped atoms from the MOT using atomic fountain technique will also be covered. The widely used technique for atomic fountain is, first to cool and trap the neutral atoms in MOT and then launch them in the vertical direction, using moving molasses technique. Using 133 Cs atomic fountain clock, time improvement of 2 to 3 order of magnitude over a conventional 133 Cs atomic clock has been observed

  4. Interferometry with atoms

    International Nuclear Information System (INIS)

    Helmcke, J.; Riehle, F.; Witte, A.; Kisters, T.

    1992-01-01

    Physics and experimental results of atom interferometry are reviewed and several realizations of atom interferometers are summarized. As a typical example of an atom interferometer utilizing the internal degrees of freedom of the atom, we discuss the separated field excitation of a calcium atomic beam using four traveling laser fields and demonstrate the Sagnac effect in a rotating interferometer. The sensitivity of this interferometer can be largely increased by use of slow atoms with narrow velocity distribution. We therefore furthermore report on the preparation of a laser cooled and deflected calcium atomic beam. (orig.)

  5. 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

  6. Three-atom clusters

    International Nuclear Information System (INIS)

    Pen'kov, F.M.

    1998-01-01

    The Born-Oppenheimer approximation is used to obtain an equation for the effective interaction in three atoms bound by a single electron. For low binding energies in an 'electron + atom' pair, long-range forces arise between the atoms, leading to bound states when the size of the three-atom cluster is a few tens of angstrom. A system made of alkali-metal atoms is considered as an example

  7. Stable atomic hydrogen: Polarized atomic beam source

    International Nuclear Information System (INIS)

    Niinikoski, T.O.; Penttilae, S.; Rieubland, J.M.; Rijllart, A.

    1984-01-01

    We have carried out experiments with stable atomic hydrogen with a view to possible applications in polarized targets or polarized atomic beam sources. Recent results from the stabilization apparatus are described. The first stable atomic hydrogen beam source based on the microwave extraction method (which is being tested ) is presented. The effect of the stabilized hydrogen gas density on the properties of the source is discussed. (orig.)

  8. Accessing the dynamics of end-grafted flexible polymer chains by atomic force-electrochemical microscopy. Theoretical modeling of the approach curves by the elastic bounded diffusion model and Monte Carlo simulations. Evidence for compression-induced lateral chain escape.

    Science.gov (United States)

    Abbou, Jeremy; Anne, Agnès; Demaille, Christophe

    2006-11-16

    The dynamics of a molecular layer of linear poly(ethylene glycol) (PEG) chains of molecular weight 3400, bearing at one end a ferrocene (Fc) label and thiol end-grafted at a low surface coverage onto a gold substrate, is probed using combined atomic force-electrochemical microscopy (AFM-SECM), at the scale of approximately 100 molecules. Force and current approach curves are simultaneously recorded as a force-sensing microelectrode (tip) is inserted within the approximately 10 nm thick, redox labeled, PEG chain layer. Whereas the force approach curve gives access to the structure of the compressed PEG layer, the tip-current, resulting from tip-to-substrate redox cycling of the Fc head of the chain, is controlled by chain dynamics. The elastic bounded diffusion model, which considers the motion of the Fc head as diffusion in a conformational field, complemented by Monte Carlo (MC) simulations, from which the chain conformation can be derived for any degree of confinement, allows the theoretical tip-current approach curve to be calculated. The experimental current approach curve can then be very satisfyingly reproduced by theory, down to a tip-substrate separation of approximately 2 nm, using only one adjustable parameter characterizing the chain dynamics: the effective diffusion coefficient of the chain head. At closer tip-substrate separations, an unpredicted peak is observed in the experimental current approach curve, which is shown to find its origin in a compression-induced escape of the chain from within the narrowing tip-substrate gap. MC simulations provide quantitative support for lateral chain elongation as the escape mechanism.

  9. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J

    2000-01-01

    This fifth volume of the successful series Advances in Atomic Spectroscopy continues to discuss and investigate the area of atomic spectroscopy.It begins with a description of the use of various atomic spectroscopic methods and applications of speciation studies in atomic spectroscopy. The emphasis is on combining atomic spectroscopy with gas and liquid chromatography. In chapter two the authors describe new developments in tunable lasers and the impact they will have on atomic spectroscopy. The traditional methods of detection, such as photography and the photomultiplier, and how they are being replaced by new detectors is discussed in chapter three. The very active area of glow discharge atomic spectrometry is presented in chapter four where, after a brief introduction and historical review, the use of glow discharge lamps for atomic spectroscopy and mass spectrometry are discussed. Included in this discussion is geometry and radiofrequency power. The future of this source in atomic spectroscopy is also dis...

  10. Atomic and molecular manipulation

    CERN Document Server

    Mayne, Andrew J

    2011-01-01

    Work with individual atoms and molecules aims to demonstrate that miniaturized electronic, optical, magnetic, and mechanical devices can operate ultimately even at the level of a single atom or molecule. As such, atomic and molecular manipulation has played an emblematic role in the development of the field of nanoscience. New methods based on the use of the scanning tunnelling microscope (STM) have been developed to characterize and manipulate all the degrees of freedom of individual atoms and molecules with an unprecedented precision. In the meantime, new concepts have emerged to design molecules and substrates having specific optical, mechanical and electronic functions, thus opening the way to the fabrication of real nano-machines. Manipulation of individual atoms and molecules has also opened up completely new areas of research and knowledge, raising fundamental questions of "Optics at the atomic scale", "Mechanics at the atomic scale", Electronics at the atomic scale", "Quantum physics at the atomic sca...

  11. Microfabricated Waveguide Atom Traps.

    Energy Technology Data Exchange (ETDEWEB)

    Jau, Yuan-Yu [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-09-01

    A nanoscale , microfabricated waveguide structure can in - principle be used to trap atoms in well - defined locations and enable strong photon-atom interactions . A neutral - atom platform based on this microfabrication technology will be prealigned , which is especially important for quantum - control applications. At present, there is still no reported demonstration of evanescent - field atom trapping using a microfabricated waveguide structure. We described the capabilities established by our team for future development of the waveguide atom - trapping technology at SNL and report our studies to overcome the technical challenges of loading cold atoms into the waveguide atom traps, efficient and broadband optical coupling to a waveguide, and the waveguide material for high - power optical transmission. From the atomic - physics and the waveguide modeling, w e have shown that a square nano-waveguide can be utilized t o achieve better atomic spin squeezing than using a nanofiber for first time.

  12. Progress in atomic spectroscopy

    International Nuclear Information System (INIS)

    Beyer, H.J.; Kleinpoppen, H.

    1984-01-01

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

  13. 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)

  14. Atomic Fisher information versus atomic number

    International Nuclear Information System (INIS)

    Nagy, A.; Sen, K.D.

    2006-01-01

    It is shown that the Thomas-Fermi Fisher information is negative. A slightly more sophisticated model proposed by Gaspar provides a qualitatively correct expression for the Fisher information: Gaspar's Fisher information is proportional to the two-third power of the atomic number. Accurate numerical calculations show an almost linear dependence on the atomic number

  15. Atomic-fluorescence spectrophotometry

    International Nuclear Information System (INIS)

    Bakhturova, N.F.; Yudelevich, I.G.

    1975-01-01

    Atomic-fluorescence spectrophotometry, a comparatively new method for the analysis of trace quantities, has developed rapidly in the past ten years. Theoretical and experimental studies by many workers have shown that atomic-fluorescence spectrophotometry (AFS) is capable of achieving a better limit than atomic absorption for a large number of elements. The present review examines briefly the principles of atomic-fluorescence spectrophotometry and the types of fluorescent transition. The excitation sources, flame and nonflame atomizers, used in AFS are described. The limits of detection achieved up to the present, using flame and nonflame methods of atomization are given

  16. 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

  17. A Single Atom Antenna

    International Nuclear Information System (INIS)

    Trinter, Florian; Williams, Joshua B; Weller, Miriam; Waitz, Markus; Pitzer, Martin; Voigtsberger, Jörg; Schober, Carl; Kastirke, Gregor; Müller, Christian; Goihl, Christoph; Burzynski, Phillip; Wiegandt, Florian; Wallauer, Robert; Kalinin, Anton; Schmidt, Lothar Ph H; Schöffler, Markus S; Jahnke, Till; Dörner, Reinhard; Chiang, Ying-Chih; Gokhberg, Kirill

    2015-01-01

    Here we demonstrate the smallest possible implementation of an antenna-receiver complex which consists of a single (helium) atom acting as the antenna and a second (neon) atom acting as a receiver. (paper)

  18. Atom chips: mesoscopic physics with cold atoms

    International Nuclear Information System (INIS)

    Krueger, P.; Wildermuth, S.; Hofferberth, S.; Haller, E.; GAllego Garcia, D.; Schmiedmayer, J.

    2005-01-01

    Full text: Cold neutral atoms can be controlled and manipulated in microscopic potentials near surfaces of atom chips. These integrated micro-devices combine the known techniques of atom optics with the capabilities of well established micro- and nanofabrication technology. In analogy to electronic microchips and integrated fiber optics, the concept of atom chips is suitable to explore the domain of mesoscopic physics with matter waves. We use current and charge carrying structures to form complex potentials with high spatial resolution only microns from the surface. In particular, atoms can be confined to an essentially one-dimensional motion. In this talk, we will give an overview of our experiments studying the manipulation of both thermal atoms and BECs on atom chips. First experiments in the quasi one-dimensional regime will be presented. These experiments profit from strongly reduced residual disorder potentials caused by imperfections of the chip fabrication with respect to previously published experiments. This is due to our purely lithographic fabrication technique that proves to be advantageous over electroplating. We have used one dimensionally confined BECs as an ultra-sensitive probe to characterize these potentials. These smooth potentials allow us to explore various aspects of the physics of degenerate quantum gases in low dimensions. (author)

  19. 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.

  20. Quasi-atoms

    International Nuclear Information System (INIS)

    Armbruster, P.

    1976-01-01

    The concept of a quasi-atom is discussed, and several experiments are described in which molecular or quasi-atomic transitions have been observed. X-ray spectra are shown for these experiments in which heavy ion projectiles were incident on various targets and the resultant combined system behaved as a quasi-atom. This rapidly developing field has already given new insight into atomic collision phenomena. (P.J.S.)

  1. 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

  2. Atomic Energy Control Act

    International Nuclear Information System (INIS)

    1970-01-01

    This act provides for the establishment of the Atomic Energy Control Board. The board is responsible for the control and supervision of the development, application and use of atomic energy. The board is also considered necessary to enable Canada to participate effectively in measures of international control of atomic energy

  3. Atomic Spectra Database (ASD)

    Science.gov (United States)

    SRD 78 NIST Atomic Spectra Database (ASD) (Web, free access)   This database provides access and search capability for NIST critically evaluated data on atomic energy levels, wavelengths, and transition probabilities that are reasonably up-to-date. The NIST Atomic Spectroscopy Data Center has carried out these critical compilations.

  4. Atomic Force Microscopy and MD Simulations Reveal Pore-Like Structures of All-D-Enantiomer of Alzheimer’s β-Amyloid Peptide: Relevance to the Ion Channel Mechanism of AD Pathology

    Science.gov (United States)

    Connelly, Laura; Arce, Fernando Teran; Jang, Hyunbum; Capone, Ricardo; Kotler, Samuel A.; Ramachandran, Srinivasan; Kagan, Bruce L.; Nussinov, Ruth; Lal, Ratnesh

    2012-01-01

    Alzheimer’s disease (AD) is a protein misfolding disease characterized by a build-up of β-amyloid (Aβ) peptide as senile plaques, uncontrolled neurodegeneration, and memory loss. AD pathology is linked to the destabilization of cellular ionic homeostasis and involves Aβ peptide-plasma membrane interactions. In principle, there are two possible ways through which disturbance of the ionic homeostasis can take place: directly, where the Aβ peptide either inserts into the membrane and creates ion-conductive pores or destabilizes the membrane organization; or, indirectly, where the Aβ peptide interacts with existing cell membrane receptors. To distinguish between these two possible types of Aβ-membrane interactions, we took advantage of the biochemical tenet that ligand-receptor interactions are stereospecific; L-amino acid peptides, but not their D-counterparts, bind to cell membrane receptors. However, with respect to the ion channel-mediated mechanism, like L-amino acids, D-amino acid peptides will also form ion channel-like structures. Using atomic force microscopy (AFM) we imaged the structures of both D- and L-enantiomers of the full length Aβ1-42 when reconstituted in lipid bilayers. AFM imaging shows that both L- and D-Aβ isomers form similar channel-like structures. Molecular dynamics (MD) simulations support the AFM imaged 3D structures. Earlier we have shown that D-Aβ1-42 channels conduct ions similarly to their L-counter parts. Taken together, our results support the direct mechanism of Aβ ion channel-mediated destabilization of ionic homeostasis rather than the indirect mechanism through Aβ interaction with membrane receptors. PMID:22217000

  5. Simulating for better exploring

    International Nuclear Information System (INIS)

    Anon.

    2000-01-01

    This short digest dossier gives some examples of the use of modeling and numerical simulation in the civil nuclear activities of the French atomic energy commission (CEA): materials science (radiation effects on materials from the atomic to the macroscopic scale), proteins science (folding up), behaviour of radioactive waste storage matrices (interaction between nuclei and electrons, reorganization of electronic density, defects etc..). (J.S.)

  6. 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)

  7. Atomic collisions research with excited atomic species

    International Nuclear Information System (INIS)

    Hoogerland, M.D.; Gulley, R.J.; Colla, M.; Lu, W.; Milic, D.; Baldwin, K.G.H.; Buckman, S.J.

    1999-01-01

    Measurements and calculations of fundamental atomic collision and spectroscopic properties such as collision cross sections, reaction rates, transition probabilities etc. underpin the understanding and operation of many plasma and gas-discharge-based devices and phenomena, for example plasma processing and deposition. In almost all cases the complex series of reactions which sustains the discharge or plasma, or produces the reactive species of interest, has a precursor electron impact excitation, attachment, dissociation or ionisation event. These processes have been extensively studied in a wide range of atomic and molecular species and an impressive data base of collision cross sections and reaction rates now exists. However, most of these measurements are for collisions with stable atomic or molecular species which are initially in their ground electronic state. Relatively little information is available for scattering from excited states or for scattering from unstable molecular radicals. Examples of such species would be metastable excited rare gases, which are often used as buffer gases, or CF 2 radicals formed by electron impact dissociation in a CF 4 plasma processing discharge. We are interested in developing experimental techniques which will enable the quantitative study of such exotic atomic and molecular species. In this talk I would like to outline one such facility which is being used for studies of collisions with metastable He(2 3 S) atoms

  8. Atoms - molecules - nuclei. Vol. 1

    International Nuclear Information System (INIS)

    Otter, G.; Honecker, R.

    1993-01-01

    This first volume covers the following topics: Wave-particle dualism, classical atomic physics; the Schroedinger equation, angular momentum in quantum physics, one-electron atoms and many-electron atoms with atomic structure, atomic spectra, exotic atoms, influence of electric and magnetic fields

  9. Atomic and molecular sciences

    International Nuclear Information System (INIS)

    Lane, N.F.

    1989-01-01

    The theoretical atomic and molecular physics program at Rice University addresses basic questions about the collision dynamics of electrons, atoms, ions and molecules, emphasizing processes related to possible new energy technologies and other applications. The program focuses on inelastic collision processes that are important in understanding energy and ionization balance in disturbed gases and plasmas. Emphasis is placed on systems and processes where some experimental information is available or where theoretical results may be expected to stimulate new measurements. Examples of current projects include: excitation and charge-transfer processes; orientation and alignment of excited states following collisions; Rydberg atom collisions with atoms and molecules; Penning ionization and ion-pair formation in atom-atom collisions; electron-impact ionization in dense, high-temperature plasmas; electron-molecule collisions; and related topics

  10. Modern atomic physics

    CERN Document Server

    Natarajan, Vasant

    2015-01-01

    Much of our understanding of physics in the last 30-plus years has come from research on atoms, photons, and their interactions. Collecting information previously scattered throughout the literature, Modern Atomic Physics provides students with one unified guide to contemporary developments in the field. After reviewing metrology and preliminary material, the text explains core areas of atomic physics. Important topics discussed include the spontaneous emission of radiation, stimulated transitions and the properties of gas, the physics and applications of resonance fluorescence, coherence, cooling and trapping of charged and neutral particles, and atomic beam magnetic resonance experiments. Covering standards, a different way of looking at a photon, stimulated radiation, and frequency combs, the appendices avoid jargon and use historical notes and personal anecdotes to make the topics accessible to non-atomic physics students. Written by a leader in atomic and optical physics, this text gives a state-of-the...

  11. 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.

  12. Metal atom oxidation laser

    International Nuclear Information System (INIS)

    Jensen, R.J.; Rice, W.W.; Beattie, W.H.

    1975-01-01

    A chemical laser which operates by formation of metal or carbon atoms and reaction of such atoms with a gaseous oxidizer in an optical resonant cavity is described. The lasing species are diatomic or polyatomic in nature and are readily produced by exchange or other abstraction reactions between the metal or carbon atoms and the oxidizer. The lasing molecules may be metal or carbon monohalides or monoxides

  13. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J

    1997-01-01

    This series describes selected advances in the area of atomic spectroscopy. It is primarily intended for the reader who has a background in atmoic spectroscopy; suitable to the novice and expert. Although a widely used and accepted method for metal and non-metal analysis in a variety of complex samples, Advances in Atomic Spectroscopy covers a wide range of materials. Each Chapter will completely cover an area of atomic spectroscopy where rapid development has occurred.

  14. Economical Atomic Layer Deposition

    Science.gov (United States)

    Wyman, Richard; Davis, Robert; Linford, Matthew

    2010-10-01

    Atomic Layer Deposition is a self limiting deposition process that can produce films at a user specified height. At BYU we have designed a low cost and automated atomic layer deposition system. We have used the system to deposit silicon dioxide at room temperature using silicon tetrachloride and tetramethyl orthosilicate. Basics of atomic layer deposition, the system set up, automation techniques and our system's characterization are discussed.

  15. Atomic physics made clear

    International Nuclear Information System (INIS)

    Meinhold, H.

    1980-01-01

    This book is a popular introduction into the foundations of atomic physics und quantum mechanics. Starting from some phenomenological concepts Bohr's model and the construction of the periodic system regarding the shell structure of atoms are introduced. In this framework the selection rules and magnetic moments of atomic electrons are considered. Finally the wave-particle dualism is considered. In the appendix some mathematical methods are described which are useful for a deeper penetration into the considered ideas. (HSI)

  16. Deeply bound pionic atom

    International Nuclear Information System (INIS)

    Toki, Hiroshi; Yamazaki, Toshimitsu

    1989-01-01

    The standard method of pionic atom formation does not produce deeply bound pionic atoms. A study is made on the properties of deeply bound pionic atom states by using the standard pion-nucleus optical potential. Another study is made to estimate the cross sections of the formation of ls pionic atom states by various methods. The pion-nucleus optical potential is determined by weakly bound pionic atom states and pion nucleus scattering. Although this potential may not be valid for deeply bound pionic atoms, it should provide some hint on binding energies and level widths of deeply bound states. The width of the ls state comes out to be 0.3 MeV and is well separated from the rest. The charge dependence of the ls state is investigated. The binding energies and the widths increase linearly with Z azbove a Z of 30. The report then discusses various methods to populate deeply bound pionic atoms. In particular, 'pion exchange' reactions are proposed. (n, pπ) reaction is discussed first. The cross section is calculated by assuming the in- and out-going nucleons on-shell and the produced pion in (n1) pionic atom states. Then, (n, dπ - ) cross sections are estimated. (p, 2 Heπ - ) reaction would have cross sections similar to the cross section of (n, dπ - ) reaction. In conclusion, it seems best to do (n, p) experiment on heavy nuclei for deeply bound pionic atom. (Nogami, K.)

  17. Single atom oscillations

    International Nuclear Information System (INIS)

    Wiorkowski, P.; Walther, H.

    1990-01-01

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

  18. Atomic hydrogen reactor

    International Nuclear Information System (INIS)

    Massip de Turville, C.M.D.

    1982-01-01

    Methods are discussed of generating heat in an atomic hydrogen reactor which involve; the production of atomic hydrogen by an electrical discharge, the capture of nascent neutrons from atomic hydrogen in a number of surrounding steel alloy tubes having a high manganese content to produce 56 Mn, the irradiation of atomic hydrogen by the high energy antineutrinos from the beta decay of 56 Mn to yield nascent neutrons, and the removal of the heat generated by the capture of nascent neutrons by 55 Mn and the beta decay of 56 Mn. (U.K.)

  19. Atom dynamics in laser fields

    International Nuclear Information System (INIS)

    Jang, Su; Mi, No Gin

    2004-12-01

    This book introduces coherent dynamics of internal state, spread of atoms wave speed, semiclassical atoms density matrix such as dynamics equation in both still and moving atoms, excitation of atoms in movement by light, dipole radiating power, quantum statistical mechanics by atoms in movement, semiclassical atoms in movement, atoms in movement in the uniform magnetic field including effects of uniform magnetic field, atom cooling using laser such as Doppler cooling, atom traps using laser and mirrors, radiant heat which particles receive, and near field interactions among atoms in laser light.

  20. A Rutherford Scattering Simulation with Microcomputer Graphics.

    Science.gov (United States)

    Calle, Carlos I.; Wright, Lavonia F.

    1989-01-01

    Lists a program for a simulation of Rutherford's gold foil experiment in BASIC for both Apple II and IBM compatible computers. Compares Rutherford's model of the atom with Thompson's plum pudding model of the atom. (MVL)

  1. Atoms stories; Histoire d`atomes

    Energy Technology Data Exchange (ETDEWEB)

    Radvanyi, P; Bordry, M [Centre National de la Recherche Scientifique (CNRS), 75 - Paris (France)

    1988-12-31

    Physicists from different countries told each evening during one learning week, to an audience of young people, some great discoveries in evoking the difficulties and problems to which the researchers were confronted. From Antiquity to a more recent history, it is a succession of atoms stories. (N.C.)

  2. Low energy atom-atom collisions

    International Nuclear Information System (INIS)

    Child, M.S.

    1980-01-01

    The semiclassical theory of atom-atom potential scattering and of low energy inelastic atom-atom scattering is reviewed. Particular attention is given to the origin and interpretation of rainbow structure, diffraction oscillations and exchange oscillations in the potential scattering differential cross-section, and to the glory structure and symmetry oscillations in the integral cross-section. Available methods for direct inversion of the cross-section data to recover the potential are reviewed in some detail. The theory of non-adiabatic transitions is introduced by a short discussion of interaction mechanisms and of diabetic and adiabatic representations. Analytical S matrix elements are presented for two state curve-crossing (Landau-Zener-Stuckelberg), Demkov and Nikitin models. The relation between Stuckelberg oscillations in the S matrix and in the differential cross-section is discussed in terms of interference between trajectories belonging to two different classical deflection functions. The energy dependences of the inelastic integral cross-section for curve-crossing and Demkov type transitions are also discussed. Finally the theory is reviewed in relation to a recent close-coupled study of fine structure transitions in F( 2 P) + Xe( 2 S) scattering

  3. Atoms, Molecules, and Compounds

    CERN Document Server

    Manning, Phillip

    2007-01-01

    Explores the atoms that govern chemical processes. This book shows how the interactions between simple substances such as salt and water are crucial to life on Earth and how those interactions are predestined by the atoms that make up the molecules.

  4. Atomic Energy Control Board

    International Nuclear Information System (INIS)

    Blackman, N.S.; Gummer, W.K.

    1982-02-01

    This paper has been prepared to provide an overview of the responsibilities and activities of the Atomic Energy Control Board. It is designed to address questions that are often asked concerning the establishment of the Atomic Energy Control Board, its enabling legislation, licensing and compliance activities, federal-provincial relationships, international obligations, and communications with the public

  5. mu. -nucleon atoms

    Energy Technology Data Exchange (ETDEWEB)

    Dobretsov, Yu; Dolgoshein, B; Kirillov-Ugryumov, V

    1980-12-01

    The properties and formation are described of ..mu..-nucleon atoms, the Larmor method of muon spin precession is discussed and the experimental confirmation of the existence of ..mu..-nucleon atoms is shown. The prospects of their use are indicated.

  6. μ-nucleon atoms

    International Nuclear Information System (INIS)

    Dobretsov, Yu.; Dolgoshejn, B.; Kirillov-Ugryumov, V.

    1980-01-01

    The properties and formation are described of μ-nucleon atoms, the Larmor method of muon spin precession is discussed and the experimental confirmation of the existence of μ-nucleon atoms is shown. The prospects of their use are indicated. (J.P.)

  7. Atomic Ferris wheel beams

    Science.gov (United States)

    Lembessis, Vasileios E.

    2017-07-01

    We study the generation of atom vortex beams in the case where a Bose-Einstein condensate, released from a trap and moving in free space, is diffracted from a properly tailored light mask with a spiral transverse profile. We show how such a diffraction scheme could lead to the production of an atomic Ferris wheel beam.

  8. Atom lithography of Fe

    NARCIS (Netherlands)

    Sligte, te E.; Smeets, B.; van der Stam, K.M.R.; Herfst, R.W.; Straten, van der P.; Beijerinck, H.C.W.; Leeuwen, van K.A.H.

    2004-01-01

    Direct write atom lithography is a technique in which nearly resonant light is used to pattern an atom beam. Nanostructures are formed when the patterned beam falls onto a substrate. We have applied this lithography scheme to a ferromagnetic element, using a 372 nm laser light standing wave to

  9. Beyond the Atom

    Science.gov (United States)

    Cox, John

    2011-08-01

    1. Introduction - the atom in the seventies; 2. The vacuum tube; 3. The new rays; 4. The new substances; 5. Disintegration; 6. A family tree; 7. Verifications and results; 8. The objective reality of molecules; 9. The new atom; Bibliography; Index.

  10. When Atoms Want

    Science.gov (United States)

    Talanquer, Vicente

    2013-01-01

    Chemistry students and teachers often explain the chemical reactivity of atoms, molecules, and chemical substances in terms of purposes or needs (e.g., atoms want or need to gain, lose, or share electrons in order to become more stable). These teleological explanations seem to have pedagogical value as they help students understand and use…

  11. Atom electron scattering

    International Nuclear Information System (INIS)

    Santoso, B.

    1976-01-01

    Green Lippmann-Schwinger functions operator representations, derivation of perturbation method using Green function and atom electron scattering, are discussed. It is concluded that by using complex coordinate places where resonances occur, can be accurately identified. The resonance can be processed further for practical purposes, for example for the separation of atom. (RUW)

  12. Atomic energy for progress

    International Nuclear Information System (INIS)

    1974-01-01

    The film discusses the functions and activities of the Philippine Atomic Energy Commission. Shown are the applications of atomic energy in research, agriculture, engineering, industry and medicine, as well as the construction of the research reactor and its inauguration by President Marcos

  13. Zeeman atomic absorption spectroscopy

    International Nuclear Information System (INIS)

    Loos-Vollebregt, M.T.C. de.

    1980-01-01

    A new method of background correction in atomic absorption spectroscopy has recently been introduced, based on the Zeeman splitting of spectral lines in a magnetic field. A theoretical analysis of the background correction capability observed in such instruments is presented. A Zeeman atomic absorption spectrometer utilizing a 50 Hz sine wave modulated magnetic field is described. (Auth.)

  14. Isotopes and atomic weights

    International Nuclear Information System (INIS)

    Zhang Qinglian

    1990-01-01

    A review of the chemical and mass spectrometric methods of determining the atomic weights of elements is presented. A, special discussion is devoted to the calibration of the mass spectrometer with highly enriched isotopes. It is illustrated by the recent work on europium. How to choose the candidate element for new atomic weight determination forms the last section of the article

  15. Atomic diffusion in stars

    CERN Document Server

    Michaud, Georges; Richer, Jacques

    2015-01-01

    This book gives an overview of atomic diffusion, a fundamental physical process, as applied to all types of stars, from the main sequence to neutron stars. The superficial abundances of stars as well as their evolution can be significantly affected. The authors show where atomic diffusion plays an essential role and how it can be implemented in modelling.  In Part I, the authors describe the tools that are required to include atomic diffusion in models of stellar interiors and atmospheres. An important role is played by the gradient of partial radiative pressure, or radiative acceleration, which is usually neglected in stellar evolution. In Part II, the authors systematically review the contribution of atomic diffusion to each evolutionary step. The dominant effects of atomic diffusion are accompanied by more subtle effects on a large number of structural properties throughout evolution. One of the goals of this book is to provide the means for the astrophysicist or graduate student to evaluate the importanc...

  16. Theoretical atomic physics

    CERN Document Server

    Friedrich, Harald

    2017-01-01

    This expanded and updated well-established textbook contains an advanced presentation of quantum mechanics adapted to the requirements of modern atomic physics. It includes topics of current interest such as semiclassical theory, chaos, atom optics and Bose-Einstein condensation in atomic gases. In order to facilitate the consolidation of the material covered, various problems are included, together with complete solutions. The emphasis on theory enables the reader to appreciate the fundamental assumptions underlying standard theoretical constructs and to embark on independent research projects. The fourth edition of Theoretical Atomic Physics contains an updated treatment of the sections involving scattering theory and near-threshold phenomena manifest in the behaviour of cold atoms (and molecules). Special attention is given to the quantization of weakly bound states just below the continuum threshold and to low-energy scattering and quantum reflection just above. Particular emphasis is laid on the fundamen...

  17. Antiprotonic-hydrogen atoms

    International Nuclear Information System (INIS)

    Batty, C.J.

    1989-07-01

    Experimental studies of antiprotonic-hydrogen atoms have recently made great progress following the commissioning of the low energy antiproton facility (LEAR) at CERN in 1983. At the same time our understanding of the atomic cascade has increased considerably through measurements of the X-ray spectra. The life history of the p-bar-p atom is considered in some detail, from the initial capture of the antiproton when stopping in hydrogen, through the atomic cascade with the emission of X-rays, to the final antiproton annihilation and production of mesons. The experiments carried out at LEAR are described and the results compared with atomic cascade calculations and predictions of strong interaction effects. (author)

  18. Experimental atomic physics

    International Nuclear Information System (INIS)

    Anon.

    1985-01-01

    The experimental atomic physics program within the physics division is carried out by two groups, whose reports are given in this section. Work of the accelerator atomic physics group is centered around the 6.5-MV EN tandem accelerator; consequently, most of its research is concerned with atomic processes occurring to, or initiated by, few MeV/amu heavy ions. Other activities of this group include higher energy experiments at the Holifield Heavy Ion Research Facility (HHIRF), studies of electron and positron channeling radiation, and collaborative experiments at other institutions. The second experimental group concerns itself with lower energy atomic collision physics in support of the Fusion Energy Program. During the past year, the new Electron Cyclotron Resonance Source has been completed and some of the first data from this facility is presented. In addition to these two activities in experimental atomic physics, other chapters of this report describe progress in theoretical atomic physics, experimental plasma diagnostic development, and atomic data center compilation activities

  19. Atomic mass spectrometry

    International Nuclear Information System (INIS)

    Sanz-Medel, A.

    1997-01-01

    The elemental inorganic analysis seems to be dominated today by techniques based on atomic spectrometry. After an evaluation of advantages and limitations of using mass analysers (ion detectors) versus conventional photomultipliers (photon detector) a brief review of the more popular techniques of the emerging Atomic Mass spectrometry is carried out. Their huge potential for inorganic trace analysis is such that in the future we could well witness how this end of the century and millennium marked the fall of the photons empire in Analytical Atomic Spectrometry. (Author)

  20. Physics of the atom

    CERN Document Server

    Wehr, Russell M; Adair, Thomas W

    1984-01-01

    The fourth edition of Physics of the Atom is designed to meet the modern need for a better understanding of the atomic age. It is an introduction suitable for students with a background in university physics and mathematical competence at the level of calculus. This book is designed to be an extension of the introductory university physics course into the realm of atomic physics. It should give students a proficiency in this field comparable to their proficiency in mechanics, heat, sound, light, and electricity.

  1. Atom trap trace analysis

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Z.-T.; Bailey, K.; Chen, C.-Y.; Du, X.; Li, Y.-M.; O' Connor, T. P.; Young, L.

    2000-05-25

    A new method of ultrasensitive trace-isotope analysis has been developed based upon the technique of laser manipulation of neutral atoms. It has been used to count individual {sup 85}Kr and {sup 81}Kr atoms present in a natural krypton sample with isotopic abundances in the range of 10{sup {minus}11} and 10{sup {minus}13}, respectively. The atom counts are free of contamination from other isotopes, elements,or molecules. The method is applicable to other trace-isotopes that can be efficiently captured with a magneto-optical trap, and has a broad range of potential applications.

  2. Division of atomic physics

    International Nuclear Information System (INIS)

    Kroell, S.

    1994-01-01

    The Division of Atomic Physics, Lund Institute of Technology (LTH), is responsible for the basic physics teaching in all subjects at LTH and for specialized teaching in Optics, Atomic Physics, Atomic and Molecular Spectroscopy and Laser Physics. The Division has research activities in basic and applied optical spectroscopy, to a large extent based on lasers. It is also part of the Physics Department, Lund University, where it forms one of eight divisions. Since the beginning of 1980 the research activities of our division have been centred around the use of lasers. The activities during the period 1991-1992 is described in this progress reports

  3. Atom trap trace analysis

    International Nuclear Information System (INIS)

    Lu, Z.-T.; Bailey, K.; Chen, C.-Y.; Du, X.; Li, Y.-M.; O'Connor, T. P.; Young, L.

    2000-01-01

    A new method of ultrasensitive trace-isotope analysis has been developed based upon the technique of laser manipulation of neutral atoms. It has been used to count individual 85 Kr and 81 Kr atoms present in a natural krypton sample with isotopic abundances in the range of 10 -11 and 10 -13 , respectively. The atom counts are free of contamination from other isotopes, elements,or molecules. The method is applicable to other trace-isotopes that can be efficiently captured with a magneto-optical trap, and has a broad range of potential applications

  4. 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

  5. History of early atomic clocks

    International Nuclear Information System (INIS)

    Ramsey, N.F.

    2005-01-01

    This review of the history of early atomic clocks includes early atomic beam magnetic resonance, methods of separated and successive oscillatory fields, microwave absorption, optical pumping and atomic masers. (author)

  6. Atomic Energy Authority Bill

    International Nuclear Information System (INIS)

    Gray, J.H.N.; Stoddart, D.L.; Sinclair, R.M.; Ezra, D.

    1985-01-01

    The House, in Committee, discussed the following matters in relation to the Atomic Energy Authority Bill; financing; trading; personnel conditions of employment; public relations; organization; research programmes; fuels; energy sources; information dissemination. (U.K.)

  7. Atomic and Molecular Interactions

    International Nuclear Information System (INIS)

    2002-01-01

    The Gordon Research Conference (GRC) on Atomic and Molecular Interactions was held at Roger Williams University, Bristol, RI. Emphasis was placed on current unpublished research and discussion of the future target areas in this field

  8. Zeeman atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Hadeishi, T.; McLaughlin, R.

    1978-08-01

    The design and development of a Zeeman atomic absorption spectrometer for trace element analysis are described. An instruction manual is included which details the operation, adjustment, and maintenance. Specifications and circuit diagrams are given

  9. Optics With Cold Atoms

    National Research Council Canada - National Science Library

    Hau, Lene

    2004-01-01

    .... And to test the novel atom sensor, we have built a moving-molasses magneto-optical trap in a geometry tailor-suited to the nanotube detector geometry, involving construction of a highly stable laser...

  10. Atomic Energy Control Regulations

    International Nuclear Information System (INIS)

    1992-01-01

    This is the consolidated text of the Atomic Energy Control Regulations of 17 March 1960, with amendments to 27 August 1992. The Regulations cover the licensing of nuclear facilities, radiation sources, including uranium mining, radiation protection questions, etc. (NEA)

  11. The atomic conflict

    International Nuclear Information System (INIS)

    Mez, L.

    1981-01-01

    This book provides a general view at the atomic programmes of several countries and makes an attempt to unmask the atomic industrial combines with their interlockings. The governments role is analysed as well as the atomic policy of the parties, union-trades and associations. Then, the anti-atomic movements in those countries, their forms of resistance, the resonance and the alternative proposals are presented. The countries concerned are Australia, the FRG, COMECON, Danmark, the EG, Finland, France, Great Britain, Ireland, Japan, the Netherlands, Norway, Austria, Sweden, Switzerland, Spain and the USA. For the pocket book version, Lutz Mez adds an updating epilogue which continues with the developments until springtime 1981. (orig./HP) [de

  12. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J

    1998-01-01

    This volume continues the series'' cutting-edge reviews on developments in this field. Since its invention in the 1920s, electrostatic precipitation has been extensively used in industrial hygiene to remove dust and particulate matter from gases before entering the atmosphere. This combination of electrostatic precipitation is reported upon in the first chapter. Following this, chapter two reviews recent advances in the area of chemical modification in electrothermal atomization. Chapter three consists of a review which deal with advances and uses of electrothermal atomization atomic absorption spectrometry. Flow injection atomic spectroscopy has developed rapidly in recent years and after a general introduction, various aspects of this technique are looked at in chapter four. Finally, in chapter five the use of various spectrometric techniques for the determination of mercury are described.

  13. Atom chip gravimeter

    Science.gov (United States)

    Schubert, Christian; Abend, Sven; Gebbe, Martina; Gersemann, Matthias; Ahlers, Holger; Müntinga, Hauke; Matthias, Jonas; Sahelgozin, Maral; Herr, Waldemar; Lämmerzahl, Claus; Ertmer, Wolfgang; Rasel, Ernst

    2016-04-01

    Atom interferometry has developed into a tool for measuring rotations [1], accelerations [2], and testing fundamental physics [3]. Gravimeters based on laser cooled atoms demonstrated residual uncertainties of few microgal [2,4] and were simplified for field applications [5]. Atomic gravimeters rely on the interference of matter waves which are coherently manipulated by laser light fields. The latter can be interpreted as rulers to which the position of the atoms is compared. At three points in time separated by a free evolution, the light fields are pulsed onto the atoms. First, a coherent superposition of two momentum states is produced, then the momentum is inverted, and finally the two trajectories are recombined. Depending on the acceleration the atoms experienced, the number of atoms detected in the output ports will change. Consequently, the acceleration can be determined from the output signal. The laser cooled atoms with microkelvin temperatures used in state-of-the-art gravimeters impose limits on the accuracy [4]. Therefore, ultra-cold atoms generated by Bose-Einstein condensation and delta-kick collimation [6,7] are expected to be the key for further improvements. These sources suffered from a low flux implying an incompatible noise floor, but a competitive performance was demonstrated recently with atom chips [8]. In the compact and robust setup constructed for operation in the drop tower [6] we demonstrated all steps necessary for an atom chip gravimeter with Bose-Einstein condensates in a ground based operation. We will discuss the principle of operation, the current performance, and the perspectives to supersede the state of the art. The authors thank the QUANTUS cooperation for contributions to the drop tower project in the earlier stages. This work is supported by the German Space Agency (DLR) with funds provided by the Federal Ministry for Economic Affairs and Energy (BMWi) due to an enactment of the German Bundestag under grant numbers DLR 50WM

  14. Atoms at work

    International Nuclear Information System (INIS)

    1982-07-01

    This illustrated booklet discusses the following: atoms; fission of uranium; nuclear power plants; reactor types; plutonium (formation, properties, uses); radioactive waste (fuel cycle, reprocessing, waste management); nuclear fusion; fusion reactors; radiation; radioisotopes and their uses. (U.K.)

  15. Topics in atomic physics

    CERN Document Server

    Burkhardt, Charles E

    2006-01-01

    The study of atomic physics propelled us into the quantum age in the early twentieth century and carried us into the twenty-first century with a wealth of new and, in some cases, unexplained phenomena. Topics in Atomic Physics provides a foundation for students to begin research in modern atomic physics. It can also serve as a reference because it contains material that is not easily located in other sources. A distinguishing feature is the thorough exposition of the quantum mechanical hydrogen atom using both the traditional formulation and an alternative treatment not usually found in textbooks. The alternative treatment exploits the preeminent nature of the pure Coulomb potential and places the Lenz vector operator on an equal footing with other operators corresponding to classically conserved quantities. A number of difficult to find proofs and derivations are included as is development of operator formalism that permits facile solution of the Stark effect in hydrogen. Discussion of the classical hydrogen...

  16. Atomic Interferometry, Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — Vertical cavity surface emitting lasers (VCSELs) is a new technology which can be used for developing high performance laser components for atom-based sensors...

  17. Atomic bomb cataracts

    International Nuclear Information System (INIS)

    Shiraeda, Kanji

    1992-01-01

    Eye disturbance caused by atomic bomb radiation can be divided into three groups: direct injury immediately after exposure, eye lesions associated with radiation syndrome, and delayed disturbance. The crystalline lens of the eye is the most radiosensitive. Atomic bomb cataract has been investigated in a number of studies. The first section of this chapter discusses radiation cataract in terms of the incidence and characteristics. The second section deals with atomic bomb cataract, which can be diagnosed based on the four criteria: (1) opacity of the crystalline lens, (2) a history of proximal exposure, (3) lack of eye disease complicating cataract, and (4) non-exposure to radiation other than atomic bombing. The prevalence of cataract and severity of opacity are found to correlate with exposure doses and age at the time of exposure. Furthermore, it is found to correlate with distance from the hypocenter, the condition of shielding, epilation, and the presence or absence or degree of radiation syndrome. (N.K.)

  18. Fidelity imaging for atomic force microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ghosal, Sayan, E-mail: ghos0087@umn.edu; Salapaka, Murti, E-mail: murtis@umn.edu [Nanodynamics Systems Laboratory, Department of Electrical and Computer Engineering, University of Minnesota, Minneapolis, Minnesota 55455 (United States)

    2015-01-05

    Atomic force microscopy is widely employed for imaging material at the nanoscale. However, real-time measures on image reliability are lacking in contemporary atomic force microscopy literature. In this article, we present a real-time technique that provides an image of fidelity for a high bandwidth dynamic mode imaging scheme. The fidelity images define channels that allow the user to have additional authority over the choice of decision threshold that facilitates where the emphasis is desired, on discovering most true features on the sample with the possible detection of high number of false features, or emphasizing minimizing instances of false detections. Simulation and experimental results demonstrate the effectiveness of fidelity imaging.

  19. The Atomic Energy Control Board

    International Nuclear Information System (INIS)

    Doern, G.B.

    1976-01-01

    This study describes and assesses the regulatory and administrative processes and procedures of the Atomic Energy Control Board, the AECB. The Atomic Energy Control Act authorized the AECB to control atomic energy materials and equipment in the national interest and to participate in measures for the international control of atomic energy. The AECB is authorized to make regulations to control atomic energy materials and equipment and to make grants in support of atomic energy research. (author)

  20. Energy flux of hot atoms

    International Nuclear Information System (INIS)

    Wotzak, G.P.; Kostin, M.D.

    1976-01-01

    The process in which hot atoms collide with thermal atoms of a gas, transfer kinetic energy to them, and produce additional hot atoms is investigated. A stochastic method is used to obtain numerical results for the spatial and time dependent energy flux of hot atoms in a gas. The results indicate that in hot atom systems a front followed by an intense energy flux of hot atoms may develop

  1. Harnessing the atom

    International Nuclear Information System (INIS)

    1999-01-01

    Splitting the atom has had a major impact on the history of the latter part of the 20th century. This film depicts the many benefits - and also drawbacks - of nuclear technology, and describes how the International Atomic Energy Agency performs its various tasks. It touches on challenges such as the choice between major energy sources, growing concerns about the global climate, and prospects for nuclear arms control and disarmament

  2. 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

  3. Hirshfeld atom refinement.

    Science.gov (United States)

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

    2014-09-01

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

  4. Manipulating atoms with photons

    International Nuclear Information System (INIS)

    Cohen-Tannoudji, C.N.

    1998-01-01

    The article is a translation of the lecture delivered on the occasion of the 1997 Nobel Prize awarding ceremony. The physical mechanisms which allow manipulating of neutral atoms with laser photons are described. A remark is also made concerning several possible applications of ultra-cool atoms and streams of future research. The article is completed by Prof. Cohen-Tannoudji's autobiography. (Z.J.)

  5. Atoms, molecules & elements

    CERN Document Server

    Graybill, George

    2007-01-01

    Young scientists will be thrilled to explore the invisible world of atoms, molecules and elements. Our resource provides ready-to-use information and activities for remedial students using simplified language and vocabulary. Students will label each part of the atom, learn what compounds are, and explore the patterns in the periodic table of elements to find calcium (Ca), chlorine (Cl), and helium (He) through hands-on activities.

  6. Atomic bomb and leukemia

    Energy Technology Data Exchange (ETDEWEB)

    Ichimaru, M; Tomonaga, M; Amenomori, T; Matsuo, T [Nagasaki Univ. (Japan). School of Medicine

    1991-12-01

    Characteristic features of the leukemia among atomic bomb survivors were studied. Dose estimates of atomic bomb radiation were based on T65D, but the new dosimetry system DS86 was used for some analyses. The ratio of a single leukemia type to all leukemias was highest for chronic myelogenous leukemia (CML) in Hiroshima, and the occurrence of CML was thought to be most characteristic to atomic bomb radiation induced leukemia. The threshold of CML occurrence in Hiroshima is likely to be between 0.5{approx}0.09 Gy. However, the threshold of acute leukemia appears to be nearly 1 Gy. In the distribution of acute myeloid leukemia (AML) subtypes by French-American-British classification, there was no M3 case in 1 Gy or more group, although several atypical AML cases of survivors were observed. Although aplastic anemia has not increased as a late effect of the atomic bomb radiation exposure, many atypical leukemia or other myeloproliferative diseases who had been diagnosed as aplastic anemia or its related diseases have been experienced among atomic bomb survivors. Chromosome study was conducted using colony forming cells induced by hemopoietic stem cells of peripheral blood of proximal survivors. Same chromosome aberrations were observed in colony forming cells and peripheral T-cells in several atomic bomb survivors. (author).

  7. On the bosonic atoms

    Science.gov (United States)

    Amusia, M. Ya.; Chernysheva, L. V.

    2018-01-01

    We investigate ground state properties of atoms, in which substitute fermions - electrons by bosons, namely π --mesons. We perform some calculations in the frame of modified Hartree-Fock (HF) equation. The modification takes into account symmetry, instead of anti-symmetry of the pair identical bosons wave function. The modified HF approach thus enhances (doubles) the effect of self-action for the boson case. Therefore, we accordingly modify the HF equations by eliminating the self-action terms "by hand". The contribution of meson-meson and meson-nucleon non-Coulomb interaction is inessential at least for atoms with low and intermediate nuclear charge, which is our main subject. We found that the binding energy of pion negative ions A π - , pion atoms A π , and the number of extra bound pions ΔN π increases with the growth of nuclear charge Z. For e.g. Xe ΔN π = 4. As an example of a simple process with a pion atom, we consider photoionization that differs essentially from that for electron atoms. Namely, it is not monotonic decreasing from the threshold but has instead a prominent maximum above threshold. We study also elastic scattering of pions by pion atoms.

  8. Electron - atom bremsstrahlung

    International Nuclear Information System (INIS)

    Kim, L.

    1986-01-01

    Features of bremsstrahlung radiation from neutral atoms and atoms in hot dense plasmas are studied. Predictions for the distributions of electron-atom bremsstrahlung radiation for both the point-Coulomb potential and screened potentials are obtained using a classical numerical method. Results agree with exact quantum-mechanical partial-wave results for low incident electron energies in both the point-Coulomb and screened potentials. In the screened potential, the asymmetry parameter of a spectrum is reduced from the Coulomb values. The difference increases with decreasing energy and begins to oscillate at very low energies. The scaling properties of bremsstrahlung spectra and energy losses were also studied. It was found that the ratio of the radiative energy loss for positrons to that for electrons obeys a simple scaling law, being expressible fairly accurately as a function only of the quantity T 1 /Z 2 . This scaling is exact in the case of the point-Coulomb potential, both for classical bremsstrahlung and for the nonrelativistic dipole Sommerfeld formula. Bremsstrahlung from atoms in hot dense plasmas were also studied describing the atomic potentials by the temperature-and-density dependent Thomas-Fermi mode. Gaunt factors were obtained with the relativistic partial-wave method for atoms in plasmas of various densities and temperatures

  9. FAO and atomic energy

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1960-07-15

    During the past six years FAO has become more engaged in work concerned with atomic energy. In 1957 it established an Atomic Energy Branch. The new forces and new tools which have become available for use in the fight against poverty, disease and malnutrition can be of the greatest assistance in FAO's work in nearly all phases of the production, storage and distribution of food and other agricultural products. The Organization promotes their use to improve the standards of feeding, clothing and housing throughout the world. Another side of work related to atomic energy is concerned with combating contamination from the use of atomic energy for power production and other purposes. This raises considerable problems for food and agriculture, so that FAO also has a responsibility for assisting Governments in safeguarding their food and food-producing resources from contamination. FAO is essentially concerned with fostering wider knowledge of the many contributions that atomic science can make to agriculture, forestry, fisheries and nutrition. It is also concerned in assisting governments to establish sound programmes for applying atomic science in food and agriculture. One way of spreading such knowledge is through the publication of documents and reports

  10. Atomic clocks for geodesy

    Science.gov (United States)

    Mehlstäubler, Tanja E.; Grosche, Gesine; Lisdat, Christian; Schmidt, Piet O.; Denker, Heiner

    2018-06-01

    We review experimental progress on optical atomic clocks and frequency transfer, and consider the prospects of using these technologies for geodetic measurements. Today, optical atomic frequency standards have reached relative frequency inaccuracies below 10‑17, opening new fields of fundamental and applied research. The dependence of atomic frequencies on the gravitational potential makes atomic clocks ideal candidates for the search for deviations in the predictions of Einstein’s general relativity, tests of modern unifying theories and the development of new gravity field sensors. In this review, we introduce the concepts of optical atomic clocks and present the status of international clock development and comparison. Besides further improvement in stability and accuracy of today’s best clocks, a large effort is put into increasing the reliability and technological readiness for applications outside of specialized laboratories with compact, portable devices. With relative frequency uncertainties of 10‑18, comparisons of optical frequency standards are foreseen to contribute together with satellite and terrestrial data to the precise determination of fundamental height reference systems in geodesy with a resolution at the cm-level. The long-term stability of atomic standards will deliver excellent long-term height references for geodetic measurements and for the modelling and understanding of our Earth.

  11. FAO and atomic energy

    International Nuclear Information System (INIS)

    1960-01-01

    During the past six years FAO has become more engaged in work concerned with atomic energy. In 1957 it established an Atomic Energy Branch. The new forces and new tools which have become available for use in the fight against poverty, disease and malnutrition can be of the greatest assistance in FAO's work in nearly all phases of the production, storage and distribution of food and other agricultural products. The Organization promotes their use to improve the standards of feeding, clothing and housing throughout the world. Another side of work related to atomic energy is concerned with combating contamination from the use of atomic energy for power production and other purposes. This raises considerable problems for food and agriculture, so that FAO also has a responsibility for assisting Governments in safeguarding their food and food-producing resources from contamination. FAO is essentially concerned with fostering wider knowledge of the many contributions that atomic science can make to agriculture, forestry, fisheries and nutrition. It is also concerned in assisting governments to establish sound programmes for applying atomic science in food and agriculture. One way of spreading such knowledge is through the publication of documents and reports

  12. Atomic bomb and leukemia

    International Nuclear Information System (INIS)

    Ichimaru, M.; Tomonaga, M.; Amenomori, T.; Matsuo, T.

    1991-01-01

    Characteristic features of the leukemia among atomic bomb survivors were studied. Dose estimates of atomic bomb radiation were based on T65D, but the new dosimetry system DS86 was used for some analyses. The ratio of a single leukemia type to all leukemias was highest for chronic myelogenous leukemia (CML) in Hiroshima, and the occurrence of CML was thought to be most characteristic to atomic bomb radiation induced leukemia. The threshold of CML occurrence in Hiroshima is likely to be between 0.5∼0.09 Gy. However, the threshold of acute leukemia appears to be nearly 1 Gy. In the distribution of acute myeloid leukemia (AML) subtypes by French-American-British classification, there was no M3 case in 1 Gy or more group, although several atypical AML cases of survivors were observed. Although aplastic anemia has not increased as a late effect of the atomic bomb radiation exposure, many atypical leukemia or other myeloproliferative diseases who had been diagnosed as aplastic anemia or its related diseases have been experienced among atomic bomb survivors. Chromosome study was conducted using colony forming cells induced by hemopoietic stem cells of peripheral blood of proximal survivors. Same chromosome aberrations were observed in colony forming cells and peripheral T-cells in several atomic bomb survivors. (author)

  13. Atomic phenomena in dense plasmas

    International Nuclear Information System (INIS)

    Weisheit, J.C.

    1981-03-01

    The following chapters are included: (1) the plasma environment, (2) perturbations of atomic structure, (3) perturbations of atomic collisions, (4) formation of spectral lines, and (5) dielectronic recombination

  14. 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)

  15. 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

  16. 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.

  17. Atomic mobility in liquid and fcc Al-Si-Mg-RE (RE = Ce, Sc) alloys and its application to the simulation of solidification processes in RE-containing A357 alloys

    International Nuclear Information System (INIS)

    Lu, Zhao; Zhang, Lijun

    2017-01-01

    This paper first provides a critical review of experimental and theoretically-predicted diffusivities in both liquid and fcc Al-Si-Mg-RE (RE = Ce, Sc) alloys as-reported by previous researchers. The modified Sutherland equation is then employed to predict self- and impurity diffusivities in Al-Si-Mg-RE melts. The self-diffusivity of metastable fcc Sc is evaluated via the first-principles computed activation energy and semi-empirical relations. Based on the critically-reviewed and presently evaluated diffusivity information, atomic mobility descriptions for liquid and fcc phases in the Al-Si-Mg-RE systems are established by means of the Diffusion-Controlled TRAnsformation (DICTRA) software package. Comprehensive comparisons show that most of the measured and theoretically-predicted diffusivities can be reasonably reproduced by the present atomic mobility descriptions. The atomic mobility descriptions for liquid and fcc Al-Si-Mg-RE alloys are further validated by comparing the model-predicted differential scanning calorimetry curves for RE-containing A357 alloys during solidification against experimental data. Detailed analysis of the curves and microstructures in RE-free and RE-containing A357 alloys indicates that both Ce and Sc can serve as the grain refiner for A357 alloys, and that the grain refinement efficiency of Sc is much higher.

  18. Atomic mobility in liquid and fcc Al-Si-Mg-RE (RE = Ce, Sc) alloys and its application to the simulation of solidification processes in RE-containing A357 alloys

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Zhao; Zhang, Lijun [Central South Univ., Changsha (China). State Key Lab of Powder Metallurgy; Tang, Ying [Thermo-Calc Software AB, Solna (Sweden)

    2017-06-15

    This paper first provides a critical review of experimental and theoretically-predicted diffusivities in both liquid and fcc Al-Si-Mg-RE (RE = Ce, Sc) alloys as-reported by previous researchers. The modified Sutherland equation is then employed to predict self- and impurity diffusivities in Al-Si-Mg-RE melts. The self-diffusivity of metastable fcc Sc is evaluated via the first-principles computed activation energy and semi-empirical relations. Based on the critically-reviewed and presently evaluated diffusivity information, atomic mobility descriptions for liquid and fcc phases in the Al-Si-Mg-RE systems are established by means of the Diffusion-Controlled TRAnsformation (DICTRA) software package. Comprehensive comparisons show that most of the measured and theoretically-predicted diffusivities can be reasonably reproduced by the present atomic mobility descriptions. The atomic mobility descriptions for liquid and fcc Al-Si-Mg-RE alloys are further validated by comparing the model-predicted differential scanning calorimetry curves for RE-containing A357 alloys during solidification against experimental data. Detailed analysis of the curves and microstructures in RE-free and RE-containing A357 alloys indicates that both Ce and Sc can serve as the grain refiner for A357 alloys, and that the grain refinement efficiency of Sc is much higher.

  19. Quantum network with individual atoms and photons

    International Nuclear Information System (INIS)

    Rempe, G.

    2013-01-01

    Quantum physics allows a new approach to information processing. A grand challenge is the realization of a quantum network for long-distance quantum communication and large-scale quantum simulation. This paper highlights a first implementation of an elementary quantum network with two fibre-linked high-finesse optical resonators, each containing a single quasi-permanently trapped atom as a stationary quantum node. Reversible quantum state transfer between the two atoms and entanglement of the two atoms are achieved by the controlled exchange of a time-symmetric single photon. This approach to quantum networking is efficient and offers a clear perspective for scalability. It allows for arbitrary topologies and features controlled connectivity as well as, in principle, infinite-range interactions. Our system constitutes the largest man-made material quantum system to date and is an ideal test bed for fundamental investigations, e.g. quantum non-locality. (authors)

  20. Electron excitation of alkali atoms

    International Nuclear Information System (INIS)

    Ormonde, S.

    1979-02-01

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

  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. 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

  3. 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

  4. Accelerators for atomic energy research

    International Nuclear Information System (INIS)

    Shibata, Tokushi

    1999-01-01

    The research and educational activities accomplished using accelerators for atomic energy research were studied. The studied items are research subjects, facility operation, the number of master theses and doctor theses on atomic energy research using accelerators and the future role of accelerators in atomic energy research. The strategy for promotion of the accelerator facility for atomic energy research is discussed. (author)

  5. Atomic nucleus and elementary particles

    International Nuclear Information System (INIS)

    Zakrzewski, J.

    1976-01-01

    Negatively charged leptons and hadrons can be incorporated into atomic shells forming exotic atoms. Nucleon resonances and Λ hyperons can be considered as constituents of atomic nuclei. Information derived from studies of such exotic systems enriches our knowledge of both the interactions of elementary particles and of the structure of atomic nuclei. (author)

  6. Compilation of data from hadronic atoms

    International Nuclear Information System (INIS)

    Poth, H.

    1979-01-01

    This compilation is a survey of the existing data of hadronic atoms (pionic-atoms, kaonic-atoms, antiprotonic-atoms, sigmonic-atoms). It collects measurements of the energies, intensities and line width of X-rays from hadronic atoms. Averaged values for each hadronic atom are given and the data are summarized. The listing contains data on 58 pionic-atoms, on 54 kaonic-atoms, on 23 antiprotonic-atoms and on 20 sigmonic-atoms. (orig./HB) [de

  7. CP violation in atoms

    International Nuclear Information System (INIS)

    Barr, S.M.

    1992-01-01

    Electric dipole moments of large atoms are an excellent tool to search for CP violation beyond the Standard Model. These tell us about the electron EDM but also about CP-violating electron-nucleon dimension-6 operators that arise from Higgs-exchange. Rapid strides are being made in searches for atomic EDMs. Limits on the electron EDM approaching the values which would be expected from Higgs-exchange mediated CP violation have been achieved. It is pointed out that in this same kind of model if tan β is large the effects in atoms of the dimension-6 e - n operators may outweigh the effect of the electron EDM. (author) 21 refs

  8. 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

  9. Atomic profits, no thanks

    International Nuclear Information System (INIS)

    Bartels, W.; Dietrich, K.; Moeller, H.; Speier, C.

    1980-01-01

    The authors deal with the following topics: The secret of nuclear energy; the atom programmes of Bonn; on some arguments of the present nuclear energy discussion; how socialist countries solve the problems of nuclear energy. From the socialist point of view they discuss sociological, ideological and moral reasons for a peaceful utilization of nuclear energy. Nevertheless they refuse Bonn's atom programme because the high finance's interests concerning profit and power make it a danger. The biggest danger is said to lie in the creation of a plutonium-industry and the militaristic abuse which would be connected with it. The socialist way of utilizing atomic energy is seen by them as a way with a high feeling of responsibility towards all people and towards a guaranteed energy supply. (HSCH) [de

  10. Controlling the atom

    International Nuclear Information System (INIS)

    Mazuzan, G.T.; Walker, J.S.

    1984-01-01

    The authors trace the early history of nuclear power regulation in the US. Focusing on the Atomic Energy Commission, they describe the role of other groups that figured in the development of regulatory policies, including the Congressional Joint Committee on Atomic Energy, other federal agencies, state governments, the nuclear industry, and scientific organizations. They consider changes in public perceptions of and attitudes toward atomic energy and the dangers of radiation exposure. The basic purpose of the book is to provide the Nuclear Regulatory Commission and the general public with information on the historical antecedents and background of regulatory issues so that there will be continuity in policy decisions. The book concludes with an annotated bibliography of selected references. 19 figures

  11. Rydberg atoms in strong fields

    International Nuclear Information System (INIS)

    Kleppner, D.; Tsimmerman, M.

    1985-01-01

    Experimental and theoretical achievements in studying Rydberg atoms in external fields are considered. Only static (or quasistatic) fields and ''one-electron'' atoms, i.e. atoms that are well described by one-electron states, are discussed. Mainly behaviour of alkali metal atoms in electric field is considered. The state of theoretical investigations for hydrogen atom in magnetic field is described, but experimental data for atoms of alkali metals are presented as an illustration. Results of the latest experimental and theoretical investigations into the structure of Rydberg atoms in strong fields are presented

  12. Atoms in Slovakia

    International Nuclear Information System (INIS)

    Danis, D.; Feik, K.; Florek, M.; Kmosena, J.; Chrapan, J.; Morovic, M.; Slugen, V.; Seliga, M.; Valovic, J.

    2006-01-01

    In this book the history of development of using of nuclear energy in the Slovak Republic as well as in the Czechoslovakia (before 1993 year) is presented. The aim of the book is to preserve the memory of the period when the creation and development of nuclear physics, technology, nuclear medicine, radioecology and energetics in Slovakia occurred - as witnessed by people who experienced this period and to adapt it to future generations. The Editorial board of the SNUS collected the views of 60 contributors and distinguished workers - Slovakian experts in nuclear science, education and technology. Calling upon a wide spectrum of experts ensured an objective historical description of the period. A huge amount of subjective views on recent decades were collected and supported by a wealth of photographic documentation. This created a synthesised reflection on the history of the 'atoms' in Slovakia. The book contains 15 tables, 192 black and white and 119 colour pictures from around the world and from places involved in the compilation of the study and with the study of atomic science in Slovakia. The main chapters are as follows: Atoms in the world, Atoms in Slovakia, Atoms in the educational system, Atoms in health services (Radiology, Nuclear medicine, Radiation protection, the Cyclotron centre of the Slovak Republic), Radioecology, Other applications of irradiation, Nuclear energetics (Electric energy in the second half of the 20 th century, NPP Bohunice, NPP Mochovce, the back-end of Nuclear energetics, Big names in Nuclear energetics in Slovakia), Chronology and an Appendix entitled 'Slovak companies in nuclear energetics'

  13. Production of hyperthermal hydrogen atoms by an arc discharge

    International Nuclear Information System (INIS)

    Samano, E.C.

    1993-01-01

    A magnetically confined thermal electric arc gas heater has been designed and built as a suitable source of heat for dissociating hydrogen molecules with energy in the range of a few eV. Specifically, the average beam kinetic energy is determined to be 1.5 eV, the dissociation rate is 0.5 atoms per molecule and the atom beam intensity in the forward direction is 1018 atoms/sr-sec. The working pressure in the arc discharge region is from 15 to 25 torr. This novel atom source has been successfully ignited and operated with pure hydrogen during several hours of continuous performance, maintaining its characteristics. The hyperthermal hydrogen atom beam, which is obtained from this source is analyzed and characterized in a high vacuum system, the characterization of the atom beam is accomplished by two different methods: calorimetry and surface ionization. Calorimetic sensor were used for detecting the atom beam by measuring the delivered power of the impinging atoms on the sensor surface. In the second approach an H-surface production backscattering experiment from a low work function surface was conducted. The validity of these two methods is discussed, and the results are compared. The different collision mechanisms to dissociate and ionize hydrogen molecules in the arch discharge are reviewed, as well as the physics of electric arcs. Finally, a Monte Carlo simulation program is used to calculate the ionization probability of low energy atoms perpendicularly reflected from a surface converter, as a model for atom surface ionization

  14. Positron-atom collisions

    International Nuclear Information System (INIS)

    Drachman, R.J.

    1984-01-01

    The past decade has seen the field of positron-atom collisions mature into an important sub-field of atomic physics. Increasingly intense positron sources are leading towards a situation in which electron and positron collision experiments will be on almost an equal footing, challenging theory to analyze their similarities and differences. The author reviews the advances made in theory, including dispersion theory, resonances, and inelastic processes. A survey of experimental progress and a brief discussion of astrophysical positronics is also included. (Auth.)

  15. Atomic Force Microscope

    Energy Technology Data Exchange (ETDEWEB)

    Day, R.D.; Russell, P.E.

    1988-12-01

    The Atomic Force Microscope (AFM) is a recently developed instrument that has achieved atomic resolution imaging of both conducting and non- conducting surfaces. Because the AFM is in the early stages of development, and because of the difficulty of building the instrument, it is currently in use in fewer than ten laboratories worldwide. It promises to be a valuable tool for obtaining information about engineering surfaces and aiding the .study of precision fabrication processes. This paper gives an overview of AFM technology and presents plans to build an instrument designed to look at engineering surfaces.

  16. Optically pumped atoms

    CERN Document Server

    Happer, William; Walker, Thad

    2010-01-01

    Covering the most important knowledge on optical pumping of atoms, this ready reference is backed by numerous examples of modelling computation for optical pumped systems. The authors show for the first time that modern scientific computing software makes it practical to analyze the full, multilevel system of optically pumped atoms. To make the discussion less abstract, the authors have illustrated key points with sections of MATLAB codes. To make most effective use of contemporary mathematical software, it is especially useful to analyze optical pumping situations in the Liouville spa

  17. Atomic cluster collisions

    Science.gov (United States)

    Korol, Andrey V.; Solov'yov, Andrey

    2013-01-01

    Atomic cluster collisions are a field of rapidly emerging research interest by both experimentalists and theorists. The international symposium on atomic cluster collisions (ISSAC) is the premier forum to present cutting-edge research in this field. It was established in 2003 and the most recent conference was held in Berlin, Germany in July of 2011. This Topical Issue presents original research results from some of the participants, who attended this conference. This issues specifically focuses on two research areas, namely Clusters and Fullerenes in External Fields and Nanoscale Insights in Radiation Biodamage.

  18. Pulsed atomic soliton laser

    International Nuclear Information System (INIS)

    Carr, L.D.; Brand, J.

    2004-01-01

    It is shown that simultaneously changing the scattering length of an elongated, harmonically trapped Bose-Einstein condensate from positive to negative and inverting the axial portion of the trap, so that it becomes expulsive, results in a train of self-coherent solitonic pulses. Each pulse is itself a nondispersive attractive Bose-Einstein condensate that rapidly self-cools. The axial trap functions as a waveguide. The solitons can be made robustly stable with the right choice of trap geometry, number of atoms, and interaction strength. Theoretical and numerical evidence suggests that such a pulsed atomic soliton laser can be made in present experiments

  19. Understanding ensemble protein folding at atomic detail

    International Nuclear Information System (INIS)

    Wallin, Stefan; Shakhnovich, Eugene I

    2008-01-01

    Although far from routine, simulating the folding of specific short protein chains on the computer, at a detailed atomic level, is starting to become a reality. This remarkable progress, which has been made over the last decade or so, allows a fundamental aspect of the protein folding process to be addressed, namely its statistical nature. In order to make quantitative comparisons with experimental kinetic data a complete ensemble view of folding must be achieved, with key observables averaged over the large number of microscopically different folding trajectories available to a protein chain. Here we review recent advances in atomic-level protein folding simulations and the new insight provided by them into the protein folding process. An important element in understanding ensemble folding kinetics are methods for analyzing many separate folding trajectories, and we discuss techniques developed to condense the large amount of information contained in an ensemble of trajectories into a manageable picture of the folding process. (topical review)

  20. 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.

  1. Polarized atomic beams for targets

    International Nuclear Information System (INIS)

    Grueebler, W.

    1984-01-01

    The basic principle of the production of polarized atomic hydrogen and deuterium beams are reviewed. The status of the present available polarization, density and intensity are presented. The improvement of atomic beam density by cooling the hydrogen atoms to low velocity is discussed. The possible use of polarized atomic beams as targets in storage rings is shown. It is proposed that polarized atomic beams can be used to produce polarized gas targets with high polarization and greatly improved density

  2. 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.

  3. 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

  4. Atomic collisions related to atomic laser isotope separation

    International Nuclear Information System (INIS)

    Shibata, Takemasa

    1995-01-01

    Atomic collisions are important in various places in atomic vapor laser isotope separation (AVLIS). At a vaporization zone, many atomic collisions due to high density have influence on the atomic beam characteristics such as velocity distribution and metastable states' populations at a separation zone. In the separation zone, a symmetric charge transfer between the produced ions and the neutral atoms may degrade selectivity. We have measured atomic excitation temperatures of atomic beams and symmetric charge transfer cross sections for gadolinium and neodymium. Gadolinium and neodymium are both lanthanides. Nevertheless, results for gadolinium and neodymium are very different. The gadolinium atom has one 5d electron and neodymium atom has no 5d electron. It is considered that the differences are due to existence of 5d electron. (author)

  5. Spatially resolved photoionization of ultracold atoms on an atom chip

    International Nuclear Information System (INIS)

    Kraft, S.; Guenther, A.; Fortagh, J.; Zimmermann, C.

    2007-01-01

    We report on photoionization of ultracold magnetically trapped Rb atoms on an atom chip. The atoms are trapped at 5 μK in a strongly anisotropic trap. Through a hole in the chip with a diameter of 150 μm, two laser beams are focused onto a fraction of the atomic cloud. A first laser beam with a wavelength of 778 nm excites the atoms via a two-photon transition to the 5D level. With a fiber laser at 1080 nm the excited atoms are photoionized. Ionization leads to depletion of the atomic density distribution observed by absorption imaging. The resonant ionization spectrum is reported. The setup used in this experiment is suitable not only to investigate mixtures of Bose-Einstein condensates and ions but also for single-atom detection on an atom chip

  6. ATOM - Accelerating therapeutics through opportunities in medicine

    Energy Technology Data Exchange (ETDEWEB)

    Mcmahon, Benjamin Hamilton [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Dotson, Paul Jeffrey [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-11-16

    Create a new paradigm of drug discovery that would reduce the time from an identified drug target to clinical candidate from the current ~6 years to just 12 months. ATOM will develop, test, and validate a multidisciplinary approach to drug discovery in which modern science, technology and engineering, supercomputing, simulations, data science, and artificial intelligence are highly integrated into a single drug-discovery platform that can ultimately be shared with the drug development community at-large.

  7. Electric Dipole Echoes in Rydberg Atoms

    International Nuclear Information System (INIS)

    Yoshida, S.; Reinhold, C. O.; Burgdoerfer, J.; Zhao, W.; Mestayer, J. J.; Lancaster, J. C.; Dunning, F. B.

    2007-01-01

    We report the first observation of echoes in the electric dipole moment of an ensemble of Rydberg atoms precessing in an external electric field F. Rapid reversal of the field direction is shown to play a role similar to that of a π pulse in NMR in rephasing a dephased ensemble of electric dipoles resulting in the buildup of an echo. The mechanisms responsible for this are discussed with the aid of classical trajectory Monte Carlo simulations

  8. Atom-resolving x-ray holography

    International Nuclear Information System (INIS)

    Adams, B.; Hiort, T.; Materlik, G.; Nishino, Y.; Novikov, D. V.

    2000-01-01

    The current state of atomic resolution x-ray holography is discussed on the basis of theory and experimental results. X-ray holography is theoretically described in quantum theory. Presently-used experimental implementations are shown together with the data analysis used. Reconstructions of experimental and simulated holograms are compared for a Cu 3 Au crystal structure. Rigorous experimental realizations of pure direct and reciprocal x-ray holography methods are demonstrated, and future developments and applications of the method are suggested

  9. Molecular dynamics simulation of defect formation during energetic Cu deposition

    International Nuclear Information System (INIS)

    Gilmore, Charles M.; Sprague, James A.

    2002-01-01

    The deposition of energetic Cu atoms from 5 to 80 eV onto (0 0 1) Cu was simulated with molecular dynamics. The Cu-Cu interaction potential was a spline of the embedded atom potential developed from equilibrium data, and the universal scattering potential. Incident Cu atoms substituted for first layer substrate atoms by an exchange process at energies as low as 5 eV. Incident Cu atoms of 20 eV penetrated to the second substrate layer, and 20 eV was sufficient energy to produce interstitial defects. Incident atoms of 80 eV penetrated to the third atomic layer, produced interstitials 12 atomic layers into the substrate by focused replacement collision sequences, and produced sputtered atoms with a 16% yield. Interstitial clusters of up to 7 atoms were observed. The observed mechanisms of film growth included: the direct deposition of atoms into film equilibrium atom positions, the exchange of substrate atoms to equilibrium film atoms positions, and the migration of interstitials to equilibrium film atom positions. The relative frequency of each process was a function of incident energy. Since all observed growth mechanisms resulted in film atoms in equilibrium atomic positions, these simulations suggest that stresses in homoepitaxial Cu thin films are due to point defects. Vacancies would produce tensile strain and interstitial atoms would produce compressive strain in the films. It is proposed that immobile interstitial clusters could be responsible for retaining interstitial atoms and clusters in growing metal thin films

  10. Atomic physics through astrophysics

    International Nuclear Information System (INIS)

    Dalgarno, A.

    1987-01-01

    Astronomical environments encompass an extreme range of physical conditions of temperature, density, pressure and radiation fields and unusual situations abound. In this lecture, the author describes some of the objects found in the Universe and discussed the atomic processes that occur. 45 references, 8 figures

  11. Rutherford-Bohr atom

    Science.gov (United States)

    Heilbron, J. L.

    1981-03-01

    Bohr used to introduce his attempts to explain clearly the principles of the quantum theory of the atom with an historical sketch, beginning invariably with the nuclear model proposed by Rutherford. That was sound pedagogy but bad history. The Rutherford-Bohr atom stands in the middle of a line of work initiated by J.J. Thomson and concluded by the invention of quantum mechanics. Thompson's program derived its inspiration from the peculiar emphasis on models characteristic of British physics of the 19th century. Rutherford's atom was a late product of the goals and conceptions of Victorian science. Bohr's modifications, although ultimately fatal to Thomson's program, initially gave further impetus to it. In the early 1920s the most promising approach to an adequate theory of the atom appeared to be the literal and detailed elaboration of the classical mechanics of multiply periodic orbits. The approach succeeded, demonstrating in an unexpected way the force of an argument often advanced by Thomson: because a mechanical model is richer in implications than the considerations for which it was advanced, it can suggest new directions of research that may lead to important discoveries.

  12. Deep diode atomic battery

    International Nuclear Information System (INIS)

    Anthony, T.R.; Cline, H.E.

    1977-01-01

    A deep diode atomic battery is made from a bulk semiconductor crystal containing three-dimensional arrays of columnar and lamellar P-N junctions. The battery is powered by gamma rays and x-ray emission from a radioactive source embedded in the interior of the semiconductor crystal

  13. Atoms in Astronomy.

    Science.gov (United States)

    Blanchard, Paul A.

    This booklet is part of an American Astronomical Society curriculum project designed to provide teaching materials to teachers of secondary school chemistry, physics, and earth science. A Basic Topics section discusses atomic structure, emphasizing states of matter at high temperature and spectroscopic analysis of light from the stars. A section…

  14. Atomic energy and you

    International Nuclear Information System (INIS)

    1975-01-01

    The film discusses the peaceful applications of atomic energy in agriculture, engineering, industry and medicine. Shows exploration, prospecting and mining of uraninum ores at Larap, Camarines Norte and the study of geographical conditions of the site for the proposed Nuclear Power Plant in Bataan

  15. Discovery and the atom

    International Nuclear Information System (INIS)

    1989-01-01

    ''Discovery and the Atom'' tells the story of the founding of nuclear physics. This programme looks at nuclear physics up to the discovery of the neutron in 1932. Animation explains the science of the classic experiments, such as the scattering of alpha particles by Rutherford and the discovery of the nucleus. Archive film shows the people: Lord Rutherford, James Chadwick, Marie Curie. (author)

  16. Atomically resolved tissue integration.

    Science.gov (United States)

    Karlsson, Johan; Sundell, Gustav; Thuvander, Mattias; Andersson, Martin

    2014-08-13

    In the field of biomedical technology, a critical aspect is the ability to control and understand the integration of an implantable device in living tissue. Despite the technical advances in the development of biomaterials, the elaborate interplay encompassing materials science and biology on the atomic level is not very well understood. Within implantology, anchoring a biomaterial device into bone tissue is termed osseointegration. In the most accepted theory, osseointegration is defined as an interfacial bonding between implant and bone; however, there is lack of experimental evidence to confirm this. Here we show that atom probe tomography can be used to study the implant-tissue interaction, allowing for three-dimensional atomic mapping of the interface region. Interestingly, our analyses demonstrated that direct contact between Ca atoms and the implanted titanium oxide surface is formed without the presence of a protein interlayer, which means that a pure inorganic interface is created, hence giving experimental support to the current theory of osseointegration. We foresee that this result will be of importance in the development of future biomaterials as well as in the design of in vitro evaluation techniques.

  17. Experimental atomic physics

    International Nuclear Information System (INIS)

    Sellin, I.A.; Elston, S.B.; Forester, J.P.; Liao, K.H.; Pegg, D.J.; Peterson, R.S.; Thoe, R.S.; Hayden, H.C.; Griffin, P.M.

    1976-01-01

    The atomic structure and collision phenomena of highly stripped ions in the range Z = 6 to 35 were studied. Charge-transfer and multiple-electron-loss cross sections were determined. Absolute x-ray-production cross sections for incident heavy ions were measured. 10 figures, 1 table

  18. Transition probabilities for atoms

    International Nuclear Information System (INIS)

    Kim, Y.K.

    1980-01-01

    Current status of advanced theoretical methods for transition probabilities for atoms and ions is discussed. An experiment on the f values of the resonance transitions of the Kr and Xe isoelectronic sequences is suggested as a test for the theoretical methods

  19. Ludwig Boltzmann: Atomic genius

    Energy Technology Data Exchange (ETDEWEB)

    Cercignani, C. [Department of Mathematics, Politecnico di Milano (Italy)]. E-mail: carcer@mate.polimi.it

    2006-09-15

    On the centenary of the death of Ludwig Boltzmann, Carlo Cercignani examines the immense contributions of the man who pioneered our understanding of the atomic nature of matter. The man who first gave a convincing explanation of the irreversibility of the macroscopic world and the symmetry of the laws of physics was the Austrian physicist Ludwig Boltzmann, who tragically committed suicide 100 years ago this month. One of the key figures in the development of the atomic theory of matter, Boltzmann's fame will be forever linked to two fundamental contributions to science. The first was his interpretation of 'entropy' as a mathematically well-defined measure of the disorder of atoms. The second was his derivation of what is now known as the Boltzmann equation, which describes the statistical properties of a gas as made up of molecules. The equation, which described for the first time how a probability can evolve with time, allowed Boltzmann to explain why macroscopic phenomena are irreversible. The key point is that while microscopic objects like atoms can behave reversibly, we never see broken coffee cups reforming because it would involve a long series of highly improbable interactions - and not because it is forbidden by the laws of physics. (U.K.)

  20. Observational Evidence for Atoms.

    Science.gov (United States)

    Jones, Edwin R., Jr.; Childers, Richard L.

    1984-01-01

    Discusses the development of the concept of atomicity and some of the many which can be used to establish its validity. Chemical evidence, evidence from crystals, Faraday's law of electrolysis, and Avogadro's number are among the areas which show how the concept originally developed from a purely philosophical idea. (JN)

  1. Coherent atomic spectroscopy

    International Nuclear Information System (INIS)

    Garton, W.R.S.

    1988-01-01

    The Argonne Spectroscopy Laboratory, initiated and advanced over several decades by F.S. Tomkins and M. Fred, has been a major international facility. A range of collaborative work in atomic spectroscopy is selected to illustrate advances in experimental physics which have been made possible by combination of the talents of Tomkins and Fred with the unique facilities of the Argonne Laboratory. (orig.)

  2. Spectra of alkali atoms

    International Nuclear Information System (INIS)

    Santoso, Budi; Arumbinang, Haryono.

    1981-01-01

    Emission spectra of alkali atoms has been determined by using spectrometer at the ultraviolet to infra red waves range. The spectra emission can be obtained by absorption spectrophotometric analysis. Comparative evaluations between experimental data and data handbook obtained by spark method were also presented. (author tr.)

  3. Atomic Particle Detection

    Energy Technology Data Exchange (ETDEWEB)

    Hellman, Hal

    1970-01-01

    This booklet tells how scientists observe the particles and electromagnetic radiation that emerges from an atomic nucleus. The equipment used falls into two general categories: counters which count each particle as it passes by, and track detectors, which make a photographic record of the particle's track.

  4. Atomic Physics 16: Sixteenth International Conference on Atomic Physics. Proceedings

    International Nuclear Information System (INIS)

    Baylis, W.E.; Drake, G.W.

    1999-01-01

    These proceedings represent papers presented at the 16th International Conference on Atomic Physics held in Windsor, Ontario, Canada, in August, 1998. The topics discussed included a wide array of subjects in atomic physics such as atom holography, alignment in atomic collisions, coulomb-interacting particles, muon experiments, x-rays from comets, atomic electron collisions in intense laser fields, spectroscopy of trapped ions, and Bose-Einstein condensates. This conference represents the single most important meeting world wide on fundamental advances in atomic physics. There were 30 papers presented at the conference,out of which 4 have been abstracted for the Energy, Science and Technology database

  5. Synthetic Unruh effect in cold atoms

    Science.gov (United States)

    Rodríguez-Laguna, Javier; Tarruell, Leticia; Lewenstein, Maciej; Celi, Alessio

    2017-01-01

    We propose to simulate a Dirac field near an event horizon using ultracold atoms in an optical lattice. Such a quantum simulator allows for the observation of the celebrated Unruh effect. Our proposal involves three stages: (1) preparation of the ground state of a massless two-dimensional Dirac field in Minkowski space-time; (2) quench of the optical lattice setup to simulate how an accelerated observer would view that state; (3) measurement of the local quantum fluctuation spectra by one-particle excitation spectroscopy in order to simulate a De Witt detector. According to Unruh's prediction, fluctuations measured in such a way must be thermal. Moreover, following Takagi's inversion theorem, they will obey the Bose-Einstein distribution, which will smoothly transform into the Fermi-Dirac as one of the dimensions of the lattice is reduced.

  6. 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

  7. First-principles study on silicon atom doped monolayer graphene

    Science.gov (United States)

    Rafique, Muhammad; Shuai, Yong; Hussain, Nayyar

    2018-01-01

    This paper illustrates the structural, electronic and optical properties of individual silicon (Si) atom-doped single layer graphene using density functional theory method. Si atom forms tight bonding with graphene layer. The effect of doping has been investigated by varying the concentration of Si atoms from 3.125% to 9.37% (i.e. From one to three Si atoms in 4 × 4 pure graphene supercell containing 32 carbon atoms), respectively. Electronic structure, partial density of states (PDOS) and optical properties of pure and Si atom-doped graphene sheet were calculated using VASP (Vienna ab-initio Simulation Package). The calculated results for pure graphene sheet were then compared with Si atom doped graphene. It is revealed that upon Si doping in graphene, a finite band gap appears at the high symmetric K-point, thereby making graphene a direct band gap semiconductor. Moreover, the band gap value is directly proportional to the concentration of impurity Si atoms present in graphene lattice. Upon analyzing the optical properties of Si atom-doped graphene structures, it is found that, there is significant change in the refractive index of the graphene after Si atom substitution in graphene. In addition, the overall absorption spectrum of graphene is decreased after Si atom doping. Although a significant red shift in absorption is found to occur towards visible range of radiation when Si atom is substituted in its lattice. The reflectivity of graphene improves in low energy region after Si atom substitution in graphene. These results can be useful for tuning the electronic structure and to manipulate the optical properties of graphene layer in the visible region.

  8. Atomic bomb injury: radiation

    Energy Technology Data Exchange (ETDEWEB)

    Dunham, C L; Cronkite, E P; Le Roy, G V; Warren, S

    1959-01-01

    This document contains 3 reports. In the first report, the clinical diagnosis and treatment of radiation syndrome in survivors of the atomic explosions in Hiroshima and Nagasaki are described. The syndrome of acute radiation injury is applied to the symptom complex, or diseased state, which results from exposure of the whole body to the initial nuclear radiation of an atomic bomb. It is applied to injuries of the skin and subcutaneous tissues resulting from x-radiation or from contact with radioactive material. Internal radiation injury may result from the selective deposition, such as in bone or thyroid, of radioactive material that has been inhaled or absorbed through the gastrointestinal tract or wounds. Radiation syndrome is classified as very severe, severe, and mild. In the second report, a brief discussion is presented on the question of genetic effects in atomic bomb survivors in Hiroshima and Nagasaki. In the third report, a study was carried out on 205 4-1/2 year old children who had been exposed to the atomic bomb blast during the first half of intra-uterine life. Correlation between head size and mental development of the child with distance from the hypocenter, symptoms of radiation effect and type of shielding of the mother is discussed. The conclusion drawn from the present study is that central nervous system defects can be produced in the fetus by atomic bomb radiation, provided that exposure occurs within approximately 1200 meters of the hypocenter and that no effective shielding, such as concrete, protects the fetus from direct irradiation.

  9. Trapped atoms along nanophotonic resonators

    Science.gov (United States)

    Fields, Brian; Kim, May; Chang, Tzu-Han; Hung, Chen-Lung

    2017-04-01

    Many-body systems subject to long-range interactions have remained a very challenging topic experimentally. Ultracold atoms trapped in extreme proximity to the surface of nanophotonic structures provides a dynamic system combining the strong atom-atom interactions mediated by guided mode photons with the exquisite control implemented with trapped atom systems. The hybrid system promises pair-wise tunability of long-range interactions between atomic pseudo spins, allowing studies of quantum magnetism extending far beyond nearest neighbor interactions. In this talk, we will discuss our current status developing high quality nanophotonic ring resonators, engineered on CMOS compatible optical chips with integrated nanostructures that, in combination with a side illuminating beam, can realize stable atom traps approximately 100nm above the surface. We will report on our progress towards loading arrays of cold atoms near the surface of these structures and studying atom-atom interaction mediated by photons with high cooperativity.

  10. 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

  11. Ionization of highly excited atoms by atomic particle impact

    International Nuclear Information System (INIS)

    Smirnov, B.M.

    1976-01-01

    The ionization of a highly excited atom by a collision with an atom or molecule is considered. The theory of these processes is presented and compared with experimental data. Cross sections and ionization potential are discussed. 23 refs

  12. Dislocation glide in Ni-Al solid solutions from the atomic scale up: a molecular dynamics study; Etude du glissement des dislocations dans la solution solide Ni-Al par simulation a l'echelle atomique

    Energy Technology Data Exchange (ETDEWEB)

    Rodary, E

    2003-01-01

    The glide of an edge dislocation in solid solutions is studied by molecular dynamics, at fixed temperature and imposed external stress. We have optimized an EAM potential for Ni(1 a 8% A1): it well reproduces the lattice expansion, local atomic order, stacking fault energy as a function of composition, as well as the elastic properties of the {gamma}' phase with L1{sub 2} structure. On increasing the stress, the dislocation is first immobile, then glides with a velocity proportional to the stress and the velocity saturates on reaching the transverse sound velocity. However, only beyond a static threshold stress, {sigma}{sub s}, does the dislocation glide a distance large enough to allow macroscopic shear; the linear part of the velocity-stress curve extrapolates to zero at a dynamical threshold stress, {sigma}{sub d}, The friction coefficient, and the threshold stresses ({sigma}{sub s} and {sigma}{sub d}), increase with the A1 concentration and decrease with temperature (300 and 500 K). Close to the critical shear stress, {sigma}{sub s}, the dislocation glide is analysed with a 'stop and go' model. The latter yields the flight velocity between obstacles, the mean obstacle density and the distribution of the waiting time on each obstacle as a function of stress, composition and temperature. The obstacle to the glide is proposed to be the strong repulsion between Al atoms brought into nearest neighbour position by the glide process, and not the dislocation-solute interaction. The microscopic parameters so defined are introduced into a micro-mechanical model, which well reproduces the known behaviour of nickel base solid solutions. (author)

  13. Angular momentum coupling in atom-atom collisions

    International Nuclear Information System (INIS)

    Grosser, J.

    1986-01-01

    The coupling between the electronic angular momentum and the rotating atom-atom axis in the initial or the final phase of an atom-atom collision is discussed, making use of the concepts of radial and rotational (Coriolis) coupling between different molecular states. The description is based on a limited number of well-understood approximations, and it allows an illustrative geometric representation of the transition from the body fixed to the space fixed motion of the electrons. (orig.)

  14. Hot atom chemistry of monovalent atoms in organic condensed phases

    International Nuclear Information System (INIS)

    Stoecklin, G.

    1975-01-01

    The advantages and disadvantages of hot atom studies in condensed organic phases are considered, and recent advances in condensed phase organic hot atom chemistry of recoil tritium and halogen atoms are discussed. Details are presented of the present status and understanding of liquid phase hot atom chemistry and also that of organic solids. The consequences of the Auger effect in condensed organic systems are also considered. (author)

  15. Absorption imaging of ultracold atoms on atom chips

    DEFF Research Database (Denmark)

    Smith, David A.; Aigner, Simon; Hofferberth, Sebastian

    2011-01-01

    Imaging ultracold atomic gases close to surfaces is an important tool for the detailed analysis of experiments carried out using atom chips. We describe the critical factors that need be considered, especially when the imaging beam is purposely reflected from the surface. In particular we present...... methods to measure the atom-surface distance, which is a prerequisite for magnetic field imaging and studies of atom surface-interactions....

  16. The Atomic energy basic law

    International Nuclear Information System (INIS)

    1979-01-01

    The law aims to secure future energy resources, push forward progress of science and advancement of industry for welfare of the mankind and higher standard of national life by helping research, development and utilization of atomic power. Research, development and utilization of atomic power shall be limited to the peaceful purpose with emphasis laid on safety and carried on independently under democratic administration. Basic concepts and terms are defined, such as: atomic power; nuclear fuel material; nuclear raw material; reactor and radiation. The Atomic Energy Commission and the Atomic Energy Safety Commission shall be set up at the Prime Minister's Office deliberately to realize national policy of research, development and utilization of atomic power and manage democratic administration for atomic energy. The Atomic Energy Commission shall plan, consider and decide matters concerning research, development and utilization of atomic energy. The Atomic Energy Safety Commission shall plan, consider and decide issues particularly concerning safety securing among such matters. The Atomic Energy Research Institute shall be founded under the governmental supervision to perform research, experiment and other necessary affairs for development of atomic energy. The Power Reactor and Nuclear Fuel Development Corporation shall be established likewise to develop fast breeding reactor, advanced thermal reactor and nuclear fuel materials. Development of radioactive minerals, control of nuclear fuel materials and reactors and measures for patent and invention concerning atomic energy, etc. are stipulated respectively. (Okada, K.)

  17. Atomic Absorption, Atomic Fluorescence, and Flame Emission Spectrometry.

    Science.gov (United States)

    Horlick, Gary

    1984-01-01

    This review is presented in six sections. Sections focus on literature related to: (1) developments in instrumentation, measurement techniques, and procedures; (2) performance studies of flames and electrothermal atomizers; (3) applications of atomic absorption spectrometry; (4) analytical comparisons; (5) atomic fluorescence spectrometry; and (6)…

  18. Atomic Act amended

    International Nuclear Information System (INIS)

    Drabova, D.

    2002-01-01

    In the paper by the chairwoman of the Czech nuclear regulatory authority, the history of Czech nuclear legislation is outlined, the reasons for the amendment of the Atomic Act (Act No. 18/1997) are explained, and the amendments themselves are highlighted. The Act No. 13/2002 of 18 December 2001 is reproduced from the official Collection of Acts of the Czech Republic in the facsimile form. The following acts were thereby amended: Atomic Act No. 18/1997, Metrology Act No. 505/1990, Public Health Protection Act No. 258/2000, and Act No. 2/1969 on the Establishment of Ministries and Other Governmental Agencies of the Czech Republic. (P.A.)

  19. Atomic absorption spectrometry

    International Nuclear Information System (INIS)

    Haswell, S.J.

    1991-01-01

    Atomic absorption spectroscopy is now well established and widely used technique for the determination of trace and major elements in a wide range analyte types. There have been many advances in the atomic spectroscopy over the last decade and for this reason and to meet the demand, it was felt that there was a need for an updated book. Whilst interest in instrumental design has tended to dominate the minds of the spectrocopist, the analyst concerned with obtaining reliable and representative data, in diverse areas of application, has been diligently modifying and developing sample treatment and instrumental introduction techniques. Such methodology is de fundamental part of analysis and form the basis of the fourteen application chapters of this book. The text focuses in the main on AAS; however, the sample handling techniques described are in many cases equally applicable to ICP-OES and ICP-MS analysis. (author). refs.; figs.; tabs

  20. Elementary relativistic atoms

    International Nuclear Information System (INIS)

    Nemenov, L.

    2001-01-01

    The Coulomb interaction which occurs in the final state between two particles with opposite charges allows for creation of the bound state of these particles. In the case when particles are generated with large momentum in lab frame, the Lorentz factors of the bound state will also be much larger than one. The relativistic velocity of the atoms provides the opportunity to observe bound states of (π + μ - ), (π + π - ) and (π + K - ) with a lifetime as short as 10 -16 s, and to measure their parameters. The ultrarelativistic positronium atoms (A 2e ) allow us to observe the e.ect of superpenetration in matter, to study the effects caused by the formation time of A 2e from virtual e + e - pairs and to investigate the process of transformation of two virtual particles into the bound state