Algorithms and physical parameters involved in the calculation of model stellar atmospheres

NASA Astrophysics Data System (ADS)

Merlo, D. C.

This contribution summarizes the Doctoral Thesis presented at Facultad de Matemática, Astronomía y Física, Universidad Nacional de Córdoba for the degree of PhD in Astronomy. We analyze some algorithms and physical parameters involved in the calculation of model stellar atmospheres, such as atomic partition functions, functional relations connecting gaseous and electronic pressure, molecular formation, temperature distribution, chemical compositions, Gaunt factors, atomic cross-sections and scattering sources, as well as computational codes for calculating models. Special attention is paid to the integration of hydrostatic equation. We compare our results with those obtained by other authors, finding reasonable agreement. We make efforts on the implementation of methods that modify the originally adopted temperature distribution in the atmosphere, in order to obtain constant energy flux throughout. We find limitations and we correct numerical instabilities. We integrate the transfer equation solving directly the integral equation involving the source function. As a by-product, we calculate updated atomic partition functions of the light elements. Also, we discuss and enumerate carefully selected formulae for the monochromatic absorption and dispersion of some atomic and molecular species. Finally, we obtain a flexible code to calculate model stellar atmospheres.

Implementation of a 3D halo neutral model in the TRANSP code and application to projected NSTX-U plasmas

NASA Astrophysics Data System (ADS)

Medley, S. S.; Liu, D.; Gorelenkova, M. V.; Heidbrink, W. W.; Stagner, L.

2016-02-01

A 3D halo neutral code developed at the Princeton Plasma Physics Laboratory and implemented for analysis using the TRANSP code is applied to projected National Spherical Torus eXperiment-Upgrade (NSTX-U plasmas). The legacy TRANSP code did not handle halo neutrals properly since they were distributed over the plasma volume rather than remaining in the vicinity of the neutral beam footprint as is actually the case. The 3D halo neutral code uses a ‘beam-in-a-box’ model that encompasses both injected beam neutrals and resulting halo neutrals. Upon deposition by charge exchange, a subset of the full, one-half and one-third beam energy components produce first generation halo neutrals that are tracked through successive generations until an ionization event occurs or the descendant halos exit the box. The 3D halo neutral model and neutral particle analyzer (NPA) simulator in the TRANSP code have been benchmarked with the Fast-Ion D-Alpha simulation (FIDAsim) code, which provides Monte Carlo simulations of beam neutral injection, attenuation, halo generation, halo spatial diffusion, and photoemission processes. When using the same atomic physics database, TRANSP and FIDAsim simulations achieve excellent agreement on the spatial profile and magnitude of beam and halo neutral densities and the NPA energy spectrum. The simulations show that the halo neutral density can be comparable to the beam neutral density. These halo neutrals can double the NPA flux, but they have minor effects on the NPA energy spectrum shape. The TRANSP and FIDAsim simulations also suggest that the magnitudes of beam and halo neutral densities are relatively sensitive to the choice of the atomic physics databases.

Implementation of a 3D halo neutral model in the TRANSP code and application to projected NSTX-U plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Medley, S. S.; Liu, D.; Gorelenkova, M. V.

2016-01-12

A 3D halo neutral code developed at the Princeton Plasma Physics Laboratory and implemented for analysis using the TRANSP code is applied to projected National Spherical Torus eXperiment-Upgrade (NSTX-U plasmas). The legacy TRANSP code did not handle halo neutrals properly since they were distributed over the plasma volume rather than remaining in the vicinity of the neutral beam footprint as is actually the case. The 3D halo neutral code uses a 'beam-in-a-box' model that encompasses both injected beam neutrals and resulting halo neutrals. Upon deposition by charge exchange, a subset of the full, one-half and one-third beam energy components producemore » first generation halo neutrals that are tracked through successive generations until an ionization event occurs or the descendant halos exit the box. The 3D halo neutral model and neutral particle analyzer (NPA) simulator in the TRANSP code have been benchmarked with the Fast-Ion D-Alpha simulation (FIDAsim) code, which provides Monte Carlo simulations of beam neutral injection, attenuation, halo generation, halo spatial diffusion, and photoemission processes. When using the same atomic physics database, TRANSP and FIDAsim simulations achieve excellent agreement on the spatial profile and magnitude of beam and halo neutral densities and the NPA energy spectrum. The simulations show that the halo neutral density can be comparable to the beam neutral density. These halo neutrals can double the NPA flux, but they have minor effects on the NPA energy spectrum shape. The TRANSP and FIDAsim simulations also suggest that the magnitudes of beam and halo neutral densities are relatively sensitive to the choice of the atomic physics databases.« less

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

NASA Astrophysics Data System (ADS)

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.

The GBS code for tokamak scrape-off layer simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Halpern, F.D., E-mail: federico.halpern@epfl.ch; Ricci, P.; Jolliet, S.

2016-06-15

We describe a new version of GBS, a 3D global, flux-driven plasma turbulence code to simulate the turbulent dynamics in the tokamak scrape-off layer (SOL), superseding the code presented by Ricci et al. (2012) [14]. The present work is driven by the objective of studying SOL turbulent dynamics in medium size tokamaks and beyond with a high-fidelity physics model. We emphasize an intertwining framework of improved physics models and the computational improvements that allow them. The model extensions include neutral atom physics, finite ion temperature, the addition of a closed field line region, and a non-Boussinesq treatment of the polarizationmore » drift. GBS has been completely refactored with the introduction of a 3-D Cartesian communicator and a scalable parallel multigrid solver. We report dramatically enhanced parallel scalability, with the possibility of treating electromagnetic fluctuations very efficiently. The method of manufactured solutions as a verification process has been carried out for this new code version, demonstrating the correct implementation of the physical model.« less

The Los Alamos suite of relativistic atomic physics codes

DOE PAGES

Fontes, C. J.; Zhang, H. L.; Jr, J. Abdallah; ...

2015-05-28

The Los Alamos SuitE of Relativistic (LASER) atomic physics codes is a robust, mature platform that has been used to model highly charged ions in a variety of ways. The suite includes capabilities for calculating data related to fundamental atomic structure, as well as the processes of photoexcitation, electron-impact excitation and ionization, photoionization and autoionization within a consistent framework. These data can be of a basic nature, such as cross sections and collision strengths, which are useful in making predictions that can be compared with experiments to test fundamental theories of highly charged ions, such as quantum electrodynamics. The suitemore » can also be used to generate detailed models of energy levels and rate coefficients, and to apply them in the collisional-radiative modeling of plasmas over a wide range of conditions. Such modeling is useful, for example, in the interpretation of spectra generated by a variety of plasmas. In this work, we provide a brief overview of the capabilities within the Los Alamos relativistic suite along with some examples of its application to the modeling of highly charged ions.« less

Thermal-hydraulic interfacing code modules for CANDU reactors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, W.S.; Gold, M.; Sills, H.

1997-07-01

The approach for CANDU reactor safety analysis in Ontario Hydro Nuclear (OHN) and Atomic Energy of Canada Limited (AECL) is presented. Reflecting the unique characteristics of CANDU reactors, the procedure of coupling the thermal-hydraulics, reactor physics and fuel channel/element codes in the safety analysis is described. The experience generated in the Canadian nuclear industry may be useful to other types of reactors in the areas of reactor safety analysis.

The fully relativistic implementation of the convergent close-coupling method

NASA Astrophysics Data System (ADS)

Bostock, Christopher James

2011-04-01

The calculation of accurate excitation and ionization cross sections for electron collisions with atoms and ions plays a fundamental role in atomic and molecular physics, laser physics, x-ray spectroscopy, plasma physics and chemistry. Within the veil of plasma physics lie important research areas affiliated with the lighting industry, nuclear fusion and astrophysics. For high energy projectiles or targets with a large atomic number it is presently understood that a scattering formalism based on the Dirac equation is required to incorporate relativistic effects. This tutorial outlines the development of the relativistic convergent close-coupling (RCCC) method and highlights the following three main accomplishments. (i) The inclusion of the Breit interaction, a relativistic correction to the Coulomb potential, in the RCCC method. This led to calculations that resolved a discrepancy between theory and experiment for the polarization of x-rays emitted by highly charged hydrogen-like ions excited by electron impact (Bostock et al 2009 Phys. Rev. A 80 052708). (ii) The extension of the RCCC method to accommodate two-electron and quasi-two-electron targets. The method was applied to electron scattering from mercury. Accurate plasma physics modelling of mercury-based fluorescent lamps requires detailed information on a large number of electron impact excitation cross sections involving transitions between various states (Bostock et al 2010 Phys. Rev. A 82 022713). (iii) The third accomplishment outlined in this tutorial is the restructuring of the RCCC computer code to utilize a hybrid OpenMP-MPI parallelization scheme which now enables the RCCC code to run on the latest high performance supercomputer architectures.

Optimized atom position and coefficient coding for matching pursuit-based image compression.

PubMed

Shoa, Alireza; Shirani, Shahram

2009-12-01

In this paper, we propose a new encoding algorithm for matching pursuit image coding. We show that coding performance is improved when correlations between atom positions and atom coefficients are both used in encoding. We find the optimum tradeoff between efficient atom position coding and efficient atom coefficient coding and optimize the encoder parameters. Our proposed algorithm outperforms the existing coding algorithms designed for matching pursuit image coding. Additionally, we show that our algorithm results in better rate distortion performance than JPEG 2000 at low bit rates.

Spray combustion model improvement study, 1

NASA Technical Reports Server (NTRS)

Chen, C. P.; Kim, Y. M.; Shang, H. M.

1993-01-01

This study involves the development of numerical and physical modeling in spray combustion. These modeling efforts are mainly motivated to improve the physical submodels of turbulence, combustion, atomization, dense spray effects, and group vaporization. The present mathematical formulation can be easily implemented in any time-marching multiple pressure correction methodologies such as MAST code. A sequence of validation cases includes the nonevaporating, evaporating and_burnin dense_sprays.

REU in Physics at Kansas State University--- an Evolving Program

NASA Astrophysics Data System (ADS)

Corwin, Kristan; Glymour, Bruce; Lara, Amy; Weaver, Larry; Zollman, Dean

2009-03-01

The REU site in the Physics Department at Kansas State University, funded by NSF for 13 years between 1992 and 2007, originally focused on atomic collision physics. Now the theme has broadened to include laser-matter interactions on atomic and nanoscales, and an ethics component is incorporated. Students study how atoms and molecules interact with ultra-fast optical and x-ray pulses, reveal the structure of nanoparticle crystallization and gel formation with scattered laser light, and develop computer codes for atomic interactions in Bose-Einstein condensates and nanoparticle self-assembly from lattices to gels; some have traveled to Japan for neutrino experiments. The students we select come primarily from smaller colleges and universities in the Midwest where research opportunities are limited. Prof. Weaver, who has served as PI since 1992, facilitates their transition from a teaching to research environment through lectures and individual interactions. Our program is in a period of transition. While Prof. Weaver continues to be the ``impedance match'' between students and mentors, other leadership roles are gradually being assumed by a team of faculty members who strive to preserve the intimacy and excellence of the program.

GPU acceleration of the Locally Selfconsistent Multiple Scattering code for first principles calculation of the ground state and statistical physics of materials

NASA Astrophysics Data System (ADS)

Eisenbach, Markus; Larkin, Jeff; Lutjens, Justin; Rennich, Steven; Rogers, James H.

2017-02-01

The Locally Self-consistent Multiple Scattering (LSMS) code solves the first principles Density Functional theory Kohn-Sham equation for a wide range of materials with a special focus on metals, alloys and metallic nano-structures. It has traditionally exhibited near perfect scalability on massively parallel high performance computer architectures. We present our efforts to exploit GPUs to accelerate the LSMS code to enable first principles calculations of O(100,000) atoms and statistical physics sampling of finite temperature properties. We reimplement the scattering matrix calculation for GPUs with a block matrix inversion algorithm that only uses accelerator memory. Using the Cray XK7 system Titan at the Oak Ridge Leadership Computing Facility we achieve a sustained performance of 14.5PFlop/s and a speedup of 8.6 compared to the CPU only code.

GPU acceleration of the Locally Selfconsistent Multiple Scattering code for first principles calculation of the ground state and statistical physics of materials

DOE PAGES

Eisenbach, Markus; Larkin, Jeff; Lutjens, Justin; ...

2016-07-12

The Locally Self-consistent Multiple Scattering (LSMS) code solves the first principles Density Functional theory Kohn–Sham equation for a wide range of materials with a special focus on metals, alloys and metallic nano-structures. It has traditionally exhibited near perfect scalability on massively parallel high performance computer architectures. In this paper, we present our efforts to exploit GPUs to accelerate the LSMS code to enable first principles calculations of O(100,000) atoms and statistical physics sampling of finite temperature properties. We reimplement the scattering matrix calculation for GPUs with a block matrix inversion algorithm that only uses accelerator memory. Finally, using the Craymore » XK7 system Titan at the Oak Ridge Leadership Computing Facility we achieve a sustained performance of 14.5PFlop/s and a speedup of 8.6 compared to the CPU only code.« less

A Web 2.0 Interface to Ion Stopping Power and Other Physics Routines for High Energy Density Physics Applications

NASA Astrophysics Data System (ADS)

Stoltz, Peter; Veitzer, Seth

2008-04-01

We present a new Web 2.0-based interface to physics routines for High Energy Density Physics applications. These routines include models for ion stopping power, sputtering, secondary electron yields and energies, impact ionization cross sections, and atomic radiated power. The Web 2.0 interface allows users to easily explore the results of the models before using the routines within other codes or to analyze experimental results. We discuss how we used various Web 2.0 tools, including the Python 2.5, Django, and the Yahoo User Interface library. Finally, we demonstrate the interface by showing as an example the stopping power algorithms researchers are currently using within the Hydra code to analyze warm, dense matter experiments underway at the Neutralized Drift Compression Experiment facility at Lawrence Berkeley National Laboratory.

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

NASA Astrophysics Data System (ADS)

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.

PlasmaPy: initial development of a Python package for plasma physics

NASA Astrophysics Data System (ADS)

Murphy, Nicholas; Leonard, Andrew J.; Stańczak, Dominik; Haggerty, Colby C.; Parashar, Tulasi N.; Huang, Yu-Min; PlasmaPy Community

2017-10-01

We report on initial development of PlasmaPy: an open source community-driven Python package for plasma physics. PlasmaPy seeks to provide core functionality that is needed for the formation of a fully open source Python ecosystem for plasma physics. PlasmaPy prioritizes code readability, consistency, and maintainability while using best practices for scientific computing such as version control, continuous integration testing, embedding documentation in code, and code review. We discuss our current and planned capabilities, including features presently under development. The development roadmap includes features such as fluid and particle simulation capabilities, a Grad-Shafranov solver, a dispersion relation solver, atomic data retrieval methods, and tools to analyze simulations and experiments. We describe several ways to contribute to PlasmaPy. PlasmaPy has a code of conduct and is being developed under a BSD license, with a version 0.1 release planned for 2018. The success of PlasmaPy depends on active community involvement, so anyone interested in contributing to this project should contact the authors. This work was partially supported by the U.S. Department of Energy.

Study of premixing phase of steam explosion with JASMINE code in ALPHA program

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moriyama, Kiyofumi; Yamano, Norihiro; Maruyama, Yu

Premixing phase of steam explosion has been studied in ALPHA Program at Japan Atomic Energy Research Institute (JAERI). An analytical model to simulate the premixing phase, JASMINE (JAERI Simulator for Multiphase Interaction and Explosion), has been developed based on a multi-dimensional multi-phase thermal hydraulics code MISTRAL (by Fuji Research Institute Co.). The original code was extended to simulate the physics in the premixing phenomena. The first stage of the code validation was performed by analyzing two mixing experiments with solid particles and water: the isothermal experiment by Gilbertson et al. (1992) and the hot particle experiment by Angelini et al.more » (1993) (MAGICO). The code predicted reasonably well the experiments. Effectiveness of the TVD scheme employed in the code was also demonstrated.« less

78 FR 16921 - Physical Protection of Byproduct Material

Federal Register 2010, 2011, 2012, 2013, 2014

2013-03-19

... 1 and category 2 thresholds are based on the quantities established by the International Atomic... orders that were issued to licensees using a graded approach based on the relative risk and quantity of... 5,400 Ytterbium-169 300 8,100 3 81.0 These materials and thresholds are based on the IAEA Code of...

Measurement of neutron spectra in the AWE workplace using a Bonner sphere spectrometer.

PubMed

Danyluk, Peter

2010-12-01

A Bonner sphere spectrometer has been used to measure the neutron spectra in eight different workplace areas at AWE (Atomic Weapons Establishment). The spectra were analysed by the National Physical Laboratory using their principal unfolding code STAY'SL and the results were also analysed by AWE using a bespoke parametrised unfolding code. The bespoke code was designed specifically for the AWE workplace and is very simple to use. Both codes gave results, in good agreement. It was found that the measured fluence rate varied from 2 to 70 neutrons cm⁻² s⁻¹ (± 10%) and the ambient dose equivalent H*(10) varied from 0.5 to 57 µSv h⁻¹ (± 20%). A detailed description of the development and use of the bespoke code is presented.

TORUS: Radiation transport and hydrodynamics code

NASA Astrophysics Data System (ADS)

Harries, Tim

2014-04-01

TORUS is a flexible radiation transfer and radiation-hydrodynamics code. The code has a basic infrastructure that includes the AMR mesh scheme that is used by several physics modules including atomic line transfer in a moving medium, molecular line transfer, photoionization, radiation hydrodynamics and radiative equilibrium. TORUS is useful for a variety of problems, including magnetospheric accretion onto T Tauri stars, spiral nebulae around Wolf-Rayet stars, discs around Herbig AeBe stars, structured winds of O supergiants and Raman-scattered line formation in symbiotic binaries, and dust emission and molecular line formation in star forming clusters. The code is written in Fortran 2003 and is compiled using a standard Gnu makefile. The code is parallelized using both MPI and OMP, and can use these parallel sections either separately or in a hybrid mode.

Cretin Memory Flow on Sierra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Langer, S. H.; Scott, H. A.

2016-08-05

The Cretin iCOE project has a goal of enabling the efficient generation of Non-LTE opacities for use in radiation-hydrodynamic simulation codes using the Nvidia boards on LLNL’s upcoming Sierra system. Achieving the desired level of accuracy for some simulations require the use of a vary large number of atomic configurations (a configuration includes the atomic level for all electrons and how they are coupled together). The NLTE rate matrix needs to be solved separately in each zone. Calculating NLTE opacities can consume more time than all other physics packages used in a simulation.

Abstract ID: 176 Geant4 implementation of inter-atomic interference effect in small-angle coherent X-ray scattering for materials of medical interest.

PubMed

Paternò, Gianfranco; Cardarelli, Paolo; Contillo, Adriano; Gambaccini, Mauro; Taibi, Angelo

2018-01-01

Advanced applications of digital mammography such as dual-energy and tomosynthesis require multiple exposures and thus deliver higher dose compared to standard mammograms. A straightforward manner to reduce patient dose without affecting image quality would be removal of the anti-scatter grid, provided that the involved reconstruction algorithms are able to take the scatter figure into account [1]. Monte Carlo simulations are very well suited for the calculation of X-ray scatter distribution and can be used to integrate such information within the reconstruction software. Geant4 is an open source C++ particle tracking code widely used in several physical fields, including medical physics [2,3]. However, the coherent scattering cross section used by the standard Geant4 code does not take into account the influence of molecular interference. According to the independent atomic scattering approximation (the so-called free-atom model), coherent radiation is indistinguishable from primary radiation because its angular distribution is peaked in the forward direction. Since interference effects occur between x-rays scattered by neighbouring atoms in matter, it was shown experimentally that the scatter distribution is affected by the molecular structure of the target, even in amorphous materials. The most important consequence is that the coherent scatter distribution is not peaked in the forward direction, and the position of the maximum is strongly material-dependent [4]. In this contribution, we present the implementation of a method to take into account inter-atomic interference in small-angle coherent scattering in Geant4, including a dedicated data set of suitable molecular form factor values for several materials of clinical interest. Furthermore, we present scatter images of simple geometric phantoms in which the Rayleigh contribution is rigorously evaluated. Copyright © 2017.

Making Ordered DNA and Protein Structures from Computer-Printed Transparency Film Cut-Outs

ERIC Educational Resources Information Center

Jittivadhna, Karnyupha; Ruenwongsa, Pintip; Panijpan, Bhinyo

2009-01-01

Instructions are given for building physical scale models of ordered structures of B-form DNA, protein [alpha]-helix, and parallel and antiparallel protein [beta]-pleated sheets made from colored computer printouts designed for transparency film sheets. Cut-outs from these sheets are easily assembled. Conventional color coding for atoms are used…

Development of a New System for Transport Simulation and Analysis at General Atomics

NASA Astrophysics Data System (ADS)

St. John, H. E.; Peng, Q.; Freeman, J.; Crotinger, J.

1997-11-01

General Atomics has begun a long term program to improve all aspects of experimental data analysis related to DIII--D. The object is to make local and visiting physicists as productive as possible, with only a small investment in training, by developing intuitive, sophisticated interfaces to existing and newly created computer programs. Here we describe our initial work and results of a pilot project in this program. The pilot project is a collaboratory effort between LLNL and GA which will ultimately result in the merger of Corsica and ONETWO (and selected modules from other codes) into a new advanced transport code system. The initial goal is to produce a graphical user interface to the transport code ONETWO which will couple to a programmable (steerable) front end designed for the transport system. This will be an object oriented scheme written primarily in python. The programmable application will integrate existing C, C^++, and Fortran methods in a single computational paradigm. Its most important feature is the use of plug in physics modules which will allow a high degree of customization.

molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters

DOE PAGES

Bruneval, Fabien; Rangel, Tonatiuh; Hamed, Samia M.; ...

2016-07-12

Here, we summarize the MOLGW code that implements density-functional theory and many-body perturbation theory in a Gaussian basis set. The code is dedicated to the calculation of the many-body self-energy within the GW approximation and the solution of the Bethe–Salpeter equation. These two types of calculations allow the user to evaluate physical quantities that can be compared to spectroscopic experiments. Quasiparticle energies, obtained through the calculation of the GW self-energy, can be compared to photoemission or transport experiments, and neutral excitation energies and oscillator strengths, obtained via solution of the Bethe–Salpeter equation, are measurable by optical absorption. The implementation choicesmore » outlined here have aimed at the accuracy and robustness of calculated quantities with respect to measurements. Furthermore, the algorithms implemented in MOLGW allow users to consider molecules or clusters containing up to 100 atoms with rather accurate basis sets, and to choose whether or not to apply the resolution-of-the-identity approximation. Finally, we demonstrate the parallelization efficacy of the MOLGW code over several hundreds of processors.« less

Bayesian data analysis tools for atomic physics

NASA Astrophysics Data System (ADS)

Trassinelli, Martino

2017-10-01

We present an introduction to some concepts of Bayesian data analysis in the context of atomic physics. Starting from basic rules of probability, we present the Bayes' theorem and its applications. In particular we discuss about how to calculate simple and joint probability distributions and the Bayesian evidence, a model dependent quantity that allows to assign probabilities to different hypotheses from the analysis of a same data set. To give some practical examples, these methods are applied to two concrete cases. In the first example, the presence or not of a satellite line in an atomic spectrum is investigated. In the second example, we determine the most probable model among a set of possible profiles from the analysis of a statistically poor spectrum. We show also how to calculate the probability distribution of the main spectral component without having to determine uniquely the spectrum modeling. For these two studies, we implement the program Nested_fit to calculate the different probability distributions and other related quantities. Nested_fit is a Fortran90/Python code developed during the last years for analysis of atomic spectra. As indicated by the name, it is based on the nested algorithm, which is presented in details together with the program itself.

Recent Progress in the Development of a Multi-Layer Green's Function Code for Ion Beam Transport

NASA Technical Reports Server (NTRS)

Tweed, John; Walker, Steven A.; Wilson, John W.; Tripathi, Ram K.

2008-01-01

To meet the challenge of future deep space programs, an accurate and efficient engineering code for analyzing the shielding requirements against high-energy galactic heavy radiation is needed. To address this need, a new Green's function code capable of simulating high charge and energy ions with either laboratory or space boundary conditions is currently under development. The computational model consists of combinations of physical perturbation expansions based on the scales of atomic interaction, multiple scattering, and nuclear reactive processes with use of the Neumann-asymptotic expansions with non-perturbative corrections. The code contains energy loss due to straggling, nuclear attenuation, nuclear fragmentation with energy dispersion and downshifts. Previous reports show that the new code accurately models the transport of ion beams through a single slab of material. Current research efforts are focused on enabling the code to handle multiple layers of material and the present paper reports on progress made towards that end.

GPU Acceleration of the Locally Selfconsistent Multiple Scattering Code for First Principles Calculation of the Ground State and Statistical Physics of Materials

NASA Astrophysics Data System (ADS)

Eisenbach, Markus

The Locally Self-consistent Multiple Scattering (LSMS) code solves the first principles Density Functional theory Kohn-Sham equation for a wide range of materials with a special focus on metals, alloys and metallic nano-structures. It has traditionally exhibited near perfect scalability on massively parallel high performance computer architectures. We present our efforts to exploit GPUs to accelerate the LSMS code to enable first principles calculations of O(100,000) atoms and statistical physics sampling of finite temperature properties. Using the Cray XK7 system Titan at the Oak Ridge Leadership Computing Facility we achieve a sustained performance of 14.5PFlop/s and a speedup of 8.6 compared to the CPU only code. This work has been sponsored by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Material Sciences and Engineering Division and by the Office of Advanced Scientific Computing. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.

Lanthanide/Actinide Opacities

NASA Astrophysics Data System (ADS)

Hungerford, Aimee; Fontes, Christopher J.

2018-06-01

Gravitational wave observations benefit from accompanying electromagnetic signals in order to accurately determine the sky positions of the sources. The ejecta of neutron star mergers are expected to produce such electromagnetic transients, called macronovae (e.g. the recent and unprecedented observation of GW170817). Characteristics of the ejecta include large velocity gradients and the presence of heavy r-process elements, which pose significant challenges to the accurate calculation of radiative opacities and radiation transport. Opacities include a dense forest of bound-bound features arising from near-neutral lanthanide and actinide elements. Here we present an overview of current theoretical opacity determinations that are used by neutron star merger light curve modelers. We will touch on atomic physics and plasma modeling codes that are used to generate these opacities, as well as the limited body of laboratory experiments that may serve as points of validation for these complex atomic physics calculations.

Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

NASA Astrophysics Data System (ADS)

Ghiringhelli, Luca M.; Carbogno, Christian; Levchenko, Sergey; Mohamed, Fawzi; Huhs, Georg; Lüders, Martin; Oliveira, Micael; Scheffler, Matthias

2017-11-01

With big-data driven materials research, the new paradigm of materials science, sharing and wide accessibility of data are becoming crucial aspects. Obviously, a prerequisite for data exchange and big-data analytics is standardization, which means using consistent and unique conventions for, e.g., units, zero base lines, and file formats. There are two main strategies to achieve this goal. One accepts the heterogeneous nature of the community, which comprises scientists from physics, chemistry, bio-physics, and materials science, by complying with the diverse ecosystem of computer codes and thus develops "converters" for the input and output files of all important codes. These converters then translate the data of each code into a standardized, code-independent format. The other strategy is to provide standardized open libraries that code developers can adopt for shaping their inputs, outputs, and restart files, directly into the same code-independent format. In this perspective paper, we present both strategies and argue that they can and should be regarded as complementary, if not even synergetic. The represented appropriate format and conventions were agreed upon by two teams, the Electronic Structure Library (ESL) of the European Center for Atomic and Molecular Computations (CECAM) and the NOvel MAterials Discovery (NOMAD) Laboratory, a European Centre of Excellence (CoE). A key element of this work is the definition of hierarchical metadata describing state-of-the-art electronic-structure calculations.

Evaluation of CFETR as a Fusion Nuclear Science Facility using multiple system codes

NASA Astrophysics Data System (ADS)

Chan, V. S.; Costley, A. E.; Wan, B. N.; Garofalo, A. M.; Leuer, J. A.

2015-02-01

This paper presents the results of a multi-system codes benchmarking study of the recently published China Fusion Engineering Test Reactor (CFETR) pre-conceptual design (Wan et al 2014 IEEE Trans. Plasma Sci. 42 495). Two system codes, General Atomics System Code (GASC) and Tokamak Energy System Code (TESC), using different methodologies to arrive at CFETR performance parameters under the same CFETR constraints show that the correlation between the physics performance and the fusion performance is consistent, and the computed parameters are in good agreement. Optimization of the first wall surface for tritium breeding and the minimization of the machine size are highly compatible. Variations of the plasma currents and profiles lead to changes in the required normalized physics performance, however, they do not significantly affect the optimized size of the machine. GASC and TESC have also been used to explore a lower aspect ratio, larger volume plasma taking advantage of the engineering flexibility in the CFETR design. Assuming the ITER steady-state scenario physics, the larger plasma together with a moderately higher BT and Ip can result in a high gain Qfus ˜ 12, Pfus ˜ 1 GW machine approaching DEMO-like performance. It is concluded that the CFETR baseline mode can meet the minimum goal of the Fusion Nuclear Science Facility (FNSF) mission and advanced physics will enable it to address comprehensively the outstanding critical technology gaps on the path to a demonstration reactor (DEMO). Before proceeding with CFETR construction steady-state operation has to be demonstrated, further development is needed to solve the divertor heat load issue, and blankets have to be designed with tritium breeding ratio (TBR) >1 as a target.

Modeling Solar Wind Flow with the Multi-Scale Fluid-Kinetic Simulation Suite

DOE PAGES

Pogorelov, N.V.; Borovikov, S. N.; Bedford, M. C.; ...

2013-04-01

Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS) is a package of numerical codes capable of performing adaptive mesh refinement simulations of complex plasma flows in the presence of discontinuities and charge exchange between ions and neutral atoms. The flow of the ionized component is described with the ideal MHD equations, while the transport of atoms is governed either by the Boltzmann equation or multiple Euler gas dynamics equations. We have enhanced the code with additional physical treatments for the transport of turbulence and acceleration of pickup ions in the interplanetary space and at the termination shock. In this article, we present themore » results of our numerical simulation of the solar wind (SW) interaction with the local interstellar medium (LISM) in different time-dependent and stationary formulations. Numerical results are compared with the Ulysses, Voyager, and OMNI observations. Finally, the SW boundary conditions are derived from in-situ spacecraft measurements and remote observations.« less

Influence of the plasma environment on atomic structure using an ion-sphere model

DOE PAGES

Belkhiri, Madeny Jean; Fontes, Christopher John; Poirier, Michel

2015-09-03

Plasma environment effects on atomic structure are analyzed using various atomic structure codes. To monitor the effect of high free-electron density or low temperatures, Fermi-Dirac and Maxwell-Boltzmann statistics are compared. After a discussion of the implementation of the Fermi-Dirac approach within the ion-sphere model, several applications are considered. In order to check the consistency of the modifications brought here to extant codes, calculations have been performed using the Los Alamos Cowan Atomic Structure (cats) code in its Hartree-Fock or Hartree-Fock-Slater form and the parametric potential Flexible Atomic Code (fac). The ground-state energy shifts due to the plasma effects for themore » six most ionized aluminum ions have been calculated using the fac and cats codes and fairly agree. For the intercombination resonance line in Fe 22+, the plasma effect within the uniform electron gas model results in a positive shift that agrees with the MCDF value of B. Saha et al.« less

Influence of the plasma environment on atomic structure using an ion-sphere model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Belkhiri, Madeny Jean; Fontes, Christopher John; Poirier, Michel

Plasma environment effects on atomic structure are analyzed using various atomic structure codes. To monitor the effect of high free-electron density or low temperatures, Fermi-Dirac and Maxwell-Boltzmann statistics are compared. After a discussion of the implementation of the Fermi-Dirac approach within the ion-sphere model, several applications are considered. In order to check the consistency of the modifications brought here to extant codes, calculations have been performed using the Los Alamos Cowan Atomic Structure (cats) code in its Hartree-Fock or Hartree-Fock-Slater form and the parametric potential Flexible Atomic Code (fac). The ground-state energy shifts due to the plasma effects for themore » six most ionized aluminum ions have been calculated using the fac and cats codes and fairly agree. For the intercombination resonance line in Fe 22+, the plasma effect within the uniform electron gas model results in a positive shift that agrees with the MCDF value of B. Saha et al.« less

Quantum-capacity-approaching codes for the detected-jump channel

DOE Office of Scientific and Technical Information (OSTI.GOV)

Grassl, Markus; Wei Zhaohui; Ji Zhengfeng

2010-12-15

The quantum-channel capacity gives the ultimate limit for the rate at which quantum data can be reliably transmitted through a noisy quantum channel. Degradable quantum channels are among the few channels whose quantum capacities are known. Given the quantum capacity of a degradable channel, it remains challenging to find a practical coding scheme which approaches capacity. Here we discuss code designs for the detected-jump channel, a degradable channel with practical relevance describing the physics of spontaneous decay of atoms with detected photon emission. We show that this channel can be used to simulate a binary classical channel with both erasuresmore » and bit flips. The capacity of the simulated classical channel gives a lower bound on the quantum capacity of the detected-jump channel. When the jump probability is small, it almost equals the quantum capacity. Hence using a classical capacity-approaching code for the simulated classical channel yields a quantum code which approaches the quantum capacity of the detected-jump channel.« less

GAPD: a GPU-accelerated atom-based polychromatic diffraction simulation code.

PubMed

E, J C; Wang, L; Chen, S; Zhang, Y Y; Luo, S N

2018-03-01

GAPD, a graphics-processing-unit (GPU)-accelerated atom-based polychromatic diffraction simulation code for direct, kinematics-based, simulations of X-ray/electron diffraction of large-scale atomic systems with mono-/polychromatic beams and arbitrary plane detector geometries, is presented. This code implements GPU parallel computation via both real- and reciprocal-space decompositions. With GAPD, direct simulations are performed of the reciprocal lattice node of ultralarge systems (∼5 billion atoms) and diffraction patterns of single-crystal and polycrystalline configurations with mono- and polychromatic X-ray beams (including synchrotron undulator sources), and validation, benchmark and application cases are presented.

A domain specific language for performance portable molecular dynamics algorithms

NASA Astrophysics Data System (ADS)

Saunders, William Robert; Grant, James; Müller, Eike Hermann

2018-03-01

Developers of Molecular Dynamics (MD) codes face significant challenges when adapting existing simulation packages to new hardware. In a continuously diversifying hardware landscape it becomes increasingly difficult for scientists to be experts both in their own domain (physics/chemistry/biology) and specialists in the low level parallelisation and optimisation of their codes. To address this challenge, we describe a "Separation of Concerns" approach for the development of parallel and optimised MD codes: the science specialist writes code at a high abstraction level in a domain specific language (DSL), which is then translated into efficient computer code by a scientific programmer. In a related context, an abstraction for the solution of partial differential equations with grid based methods has recently been implemented in the (Py)OP2 library. Inspired by this approach, we develop a Python code generation system for molecular dynamics simulations on different parallel architectures, including massively parallel distributed memory systems and GPUs. We demonstrate the efficiency of the auto-generated code by studying its performance and scalability on different hardware and compare it to other state-of-the-art simulation packages. With growing data volumes the extraction of physically meaningful information from the simulation becomes increasingly challenging and requires equally efficient implementations. A particular advantage of our approach is the easy expression of such analysis algorithms. We consider two popular methods for deducing the crystalline structure of a material from the local environment of each atom, show how they can be expressed in our abstraction and implement them in the code generation framework.

Opacity of iron, nickel, and copper plasmas in the x-ray wavelength range: Theoretical interpretation of 2p-3d absorption spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Blenski, T.; Loisel, G.; Poirier, M.

2011-09-15

This paper deals with theoretical studies on the 2p-3d absorption in iron, nickel, and copper plasmas related to LULI2000 (Laboratoire pour l'Utilisation des Lasers Intenses, 2000J facility) measurements in which target temperatures were of the order of 20 eV and plasma densities were in the range 0.004-0.01 g/cm{sup 3}. The radiatively heated targets were close to local thermodynamic equilibrium (LTE). The structure of 2p-3d transitions has been studied with the help of the statistical superconfiguration opacity code sco and with the fine-structure atomic physics codes hullac and fac. A new mixed version of the sco code allowing one to treatmore » part of the configurations by detailed calculation based on the Cowan's code rcg has been also used in these comparisons. Special attention was paid to comparisons between theory and experiment concerning the term features which cannot be reproduced by sco. The differences in the spin-orbit splitting and the statistical (thermal) broadening of the 2p-3d transitions have been investigated as a function of the atomic number Z. It appears that at the conditions of the experiment the role of the term and configuration broadening was different in the three analyzed elements, this broadening being sensitive to the atomic number. Some effects of the temperature gradients and possible non-LTE effects have been studied with the help of the radiative-collisional code scric. The sensitivity of the 2p-3d structures with respect to temperature and density in medium-Z plasmas may be helpful for diagnostics of LTE plasmas especially in future experiments on the {Delta}n=0 absorption in medium-Z plasmas for astrophysical applications.« less

Simulation of plasma loading of high-pressure RF cavities

NASA Astrophysics Data System (ADS)

Yu, K.; Samulyak, R.; Yonehara, K.; Freemire, B.

2018-01-01

Muon beam-induced plasma loading of radio-frequency (RF) cavities filled with high pressure hydrogen gas with 1% dry air dopant has been studied via numerical simulations. The electromagnetic code SPACE, that resolves relevant atomic physics processes, including ionization by the muon beam, electron attachment to dopant molecules, and electron-ion and ion-ion recombination, has been used. Simulations studies have been performed in the range of parameters typical for practical muon cooling channels.

Calculated values of atomic oxygen fluences and solar exposure on selected surfaces of LDEF

NASA Technical Reports Server (NTRS)

Gillis, J. R.; Pippin, H. G.; Bourassa, R. J.; Gruenbaum, P. E.

1995-01-01

Atomic oxygen (AO) fluences and solar exposure have been modeled for selected hardware from the Long Duration Exposure Facility (LDEF). The atomic oxygen exposure was modeled using the microenvironment modeling code SHADOWV2. The solar exposure was modeled using the microenvironment modeling code SOLSHAD version 1.0.

Influence of the plasma environment on atomic structure using an ion-sphere model

NASA Astrophysics Data System (ADS)

Belkhiri, Madeny; Fontes, Christopher J.; Poirier, Michel

2015-09-01

Plasma environment effects on atomic structure are analyzed using various atomic structure codes. To monitor the effect of high free-electron density or low temperatures, Fermi-Dirac and Maxwell-Boltzmann statistics are compared. After a discussion of the implementation of the Fermi-Dirac approach within the ion-sphere model, several applications are considered. In order to check the consistency of the modifications brought here to extant codes, calculations have been performed using the Los Alamos Cowan Atomic Structure (cats) code in its Hartree-Fock or Hartree-Fock-Slater form and the parametric potential Flexible Atomic Code (fac). The ground-state energy shifts due to the plasma effects for the six most ionized aluminum ions have been calculated using the fac and cats codes and fairly agree. For the intercombination resonance line in Fe22 +, the plasma effect within the uniform electron gas model results in a positive shift that agrees with the multiconfiguration Dirac-Fock value of B. Saha and S. Fritzsche [J. Phys. B 40, 259 (2007), 10.1088/0953-4075/40/2/002]. Last, the present model is compared to experimental data in titanium measured on the terawatt Astra facility and provides values for electron temperature and density in agreement with the maria code.

A simple model for molecular hydrogen chemistry coupled to radiation hydrodynamics

NASA Astrophysics Data System (ADS)

Nickerson, Sarah; Teyssier, Romain; Rosdahl, Joakim

2018-06-01

We introduce non-equilibrium molecular hydrogen chemistry into the radiation-hydrodynamics code RAMSES-RT. This is an adaptive mesh refinement grid code with radiation hydrodynamics that couples the thermal chemistry of hydrogen and helium to moment-based radiative transfer with the Eddington tensor closure model. The H2 physics that we include are formation on dust grains, gas phase formation, formation by three-body collisions, collisional destruction, photodissociation, photoionisation, cosmic ray ionisation and self-shielding. In particular, we implement the first model for H2 self-shielding that is tied locally to moment-based radiative transfer by enhancing photo-destruction. This self-shielding from Lyman-Werner line overlap is critical to H2 formation and gas cooling. We can now track the non-equilibrium evolution of molecular, atomic, and ionised hydrogen species with their corresponding dissociating and ionising photon groups. Over a series of tests we show that our model works well compared to specialised photodissociation region codes. We successfully reproduce the transition depth between molecular and atomic hydrogen, molecular cooling of the gas, and a realistic Strömgren sphere embedded in a molecular medium. In this paper we focus on test cases to demonstrate the validity of our model on small scales. Our ultimate goal is to implement this in large-scale galactic simulations.

Track structure: time evolution from physics to chemistry.

PubMed

Dingfelder, M

2006-01-01

This review discusses interaction cross sections of charged particles (electrons, protons, light ions) with atoms and molecules. The focus is on biological relevant targets like liquid water which serves as a substitute of soft tissue in most Monte Carlo codes. The spatial distribution of energy deposition patterns by different radiation qualities and their importance to the time evolution from the physical to the chemical stage or radiation response is discussed. The determination of inelastic interaction cross sections for charged particles in condensed matter is discussed within the relativistic plane-wave Born approximation and semi-empirical models. The dielectric-response-function of liquid water is discussed.

Simulation of plasma loading of high-pressure RF cavities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, K.; Samulyak, R.; Yonehara, K.

2018-01-11

Muon beam-induced plasma loading of radio-frequency (RF) cavities filled with high pressure hydrogen gas with 1% dry air dopant has been studied via numerical simulations. The electromagnetic code SPACE, that resolves relevant atomic physics processes, including ionization by the muon beam, electron attachment to dopant molecules, and electron-ion and ion-ion recombination, has been used. Simulations studies have also been performed in the range of parameters typical for practical muon cooling channels.

Physics in Screening Environments

NASA Astrophysics Data System (ADS)

Certik, Ondrej

In the current study, we investigated atoms in screening environments like plasmas. It is common practice to extract physical data, such as temperature and electron densities, from plasma experiments. We present results that address inherent computational difficulties that arise when the screening approach is extended to include the interaction between the atomic electrons. We show that there may arise an ambiguity in the interpretation of physical properties, such as temperature and charge density, from experimental data due to the opposing effects of electron-nucleus screening and electron-electron screening. The focus of the work, however, is on the resolution of inherent computational challenges that appear in the computation of two-particle matrix elements. Those enter already at the Hartree-Fock level. Furthermore, as examples of post Hartree-Fock calculations, we show second-order Green's function results and many body perturbation theory results of second order. A self-contained derivation of all necessary equations has been included. The accuracy of the implementation of the method is established by comparing standard unscreened results for various atoms and molecules against literature for Hartree-Fock as well as Green's function and many body perturbation theory. The main results of the thesis are presented in the chapter called Screened Results, where the behavior of several atomic systems depending on electron-electron and electron-nucleus Debye screening was studied. The computer code that we have developed has been made available for anybody to use. Finally, we present and discuss results obtained for screened interactions. We also examine thoroughly the computational details of the calculations and particular implementations of the method.

Numerical optimization of a picosecond pulse driven Ni-like Nb x-ray laser at 20.3 nm

NASA Astrophysics Data System (ADS)

Lu, X.; Zhong, J. Y.; Li, Y. J.; Zhang, J.

2003-07-01

Detailed simulations of a Ni-like Nb x-ray laser pumped by a nanosecond prepulse followed by a picosecond main pulse are presented. The atomic physics data are obtained using the Cowan code [R. D. Cowan, The Theory of Atomic Structure and Spectra (University of California Press, Berkeley, CA, 1981)]. The optimization calculations are performed in terms of the intensity of prepulse and the time delay between the prepulse and the main pulse. A high gain over 150 cm-1 is obtained for the optimized drive pulse configuration. The ray-tracing calculations suggest that the total pump energy for a saturated x-ray laser can be reduced to less than 1 J.

Analytical fuel property effects--small combustors

NASA Technical Reports Server (NTRS)

Sutton, R. D.; Troth, D. L.; Miles, G. A.

1984-01-01

The consequences of using broad-property fuels in both conventional and advanced state-of-the-art small gas turbine combustors are assessed. Eight combustor concepts were selected for initial screening, of these, four final combustor concepts were chosen for further detailed analysis. These included the dual orifice injector baseline combustor (a current production 250-C30 engine combustor) two baseline airblast injected modifications, short and piloted prechamber combustors, and an advanced airblast injected, variable geometry air staged combustor. Final predictions employed the use of the STAC-I computer code. This quasi 2-D model includes real fuel properties, effects of injector type on atomization, detailed droplet dynamics, and multistep chemical kinetics. In general, fuel property effects on various combustor concepts can be classified as chemical or physical in nature. Predictions indicate that fuel chemistry has a significant effect on flame radiation, liner wall temperature, and smoke emission. Fuel physical properties that govern atomization quality and evaporation rates are predicted to affect ignition and lean-blowout limits, combustion efficiency, unburned hydrocarbon, and carbon monoxide emissions.

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

NASA Astrophysics Data System (ADS)

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.

Polarization entanglement purification for concatenated Greenberger-Horne-Zeilinger state

NASA Astrophysics Data System (ADS)

Zhou, Lan; Sheng, Yu-Bo

2017-10-01

Entanglement purification plays a fundamental role in long-distance quantum communication. In the paper, we put forward the first polarization entanglement purification protocol (EPP) for one type of nonlocal logic-qubit entanglement, i.e., concatenated Greenberger-Horne-Zeilinger (C-GHZ) state, resorting to the photon-atom interaction in low-quality (Q) cavity. In contrast to existing EPPs, this protocol can purify the bit-flip error and phase-flip error in both physic and logic level. Instead of measuring the photons directly, this protocol only requires to measure the atom states to judge whether the protocol is successful. In this way, the purified logic entangled states can be preserved for further application. Moreover, it makes this EPP repeatable so as to obtain a higher fidelity of logic entangled states. As the logic-qubit entanglement utilizes the quantum error correction (QEC) codes, which has an inherent stability against noise and decoherence, this EPP combined with the QEC codes may provide a double protection for the entanglement from the channel noise and may have potential applications in long-distance quantum communication.

Relativistic opacities for astrophysical applications

DOE PAGES

Fontes, Christopher John; Fryer, Christopher Lee; Hungerford, Aimee L.; ...

2015-06-29

Here, we report on the use of the Los Alamos suite of relativistic atomic physics codes to generate radiative opacities for the modeling of astrophysically relevant plasmas under local thermodynamic equilibrium (LTE) conditions. The atomic structure calculations are carried out in fine-structure detail, including full configuration interaction. Three example applications are considered: iron opacities at conditions relevant to the base of the solar convection zone, nickel opacities for the modeling of stellar envelopes, and samarium opacities for the modeling of light curves produced by neutron star mergers. In the first two examples, comparisons are made between opacities that are generatedmore » with the fully and semi-relativistic capabilities in the Los Alamos suite of codes. As expected for these highly charged, iron-peak ions, the two methods produce reasonably similar results, providing confidence that the numerical methods have been correctly implemented. However, discrepancies greater than 10% are observed for nickel and investigated in detail. In the final application, the relativistic capability is used in a preliminary investigation of the complicated absorption spectrum associated with cold lanthanide elements.« less

Simulation of beam-induced plasma in gas-filled rf cavities

DOE PAGES

Yu, Kwangmin; Samulyak, Roman; Yonehara, Katsuya; ...

2017-03-07

Processes occurring in a radio-frequency (rf) cavity, filled with high pressure gas and interacting with proton beams, have been studied via advanced numerical simulations. Simulations support the experimental program on the hydrogen gas-filled rf cavity in the Mucool Test Area (MTA) at Fermilab, and broader research on the design of muon cooling devices. space, a 3D electromagnetic particle-in-cell (EM-PIC) code with atomic physics support, was used in simulation studies. Plasma dynamics in the rf cavity, including the process of neutral gas ionization by proton beams, plasma loading of the rf cavity, and atomic processes in plasma such as electron-ion andmore » ion-ion recombination and electron attachment to dopant molecules, have been studied. Here, through comparison with experiments in the MTA, simulations quantified several uncertain values of plasma properties such as effective recombination rates and the attachment time of electrons to dopant molecules. Simulations have achieved very good agreement with experiments on plasma loading and related processes. Lastly, the experimentally validated code space is capable of predictive simulations of muon cooling devices.« less

Cloudy - simulating the non-equilibrium microphysics of gas and dust, and its observed spectrum

NASA Astrophysics Data System (ADS)

Ferland, Gary J.

2014-01-01

Cloudy is an open-source plasma/spectral simulation code, last described in the open-access journal Revista Mexicana (Ferland et al. 2013, 2013RMxAA..49..137F). The project goal is a complete simulation of the microphysics of gas and dust over the full range of density, temperature, and ionization that we encounter in astrophysics, together with a prediction of the observed spectrum. Cloudy is one of the more widely used theory codes in astrophysics with roughly 200 papers citing its documentation each year. It is developed by graduate students, postdocs, and an international network of collaborators. Cloudy is freely available on the web at trac.nublado.org, the user community can post questions on http://groups.yahoo.com/neo/groups/cloudy_simulations/info, and summer schools are organized to learn more about Cloudy and its use (http://cloud9.pa.uky.edu gary/cloudy/CloudySummerSchool/). The code’s widespread use is possible because of extensive automatic testing. It is exercised over its full range of applicability whenever the source is changed. Changes in predicted quantities are automatically detected along with any newly introduced problems. The code is designed to be autonomous and self-aware. It generates a report at the end of a calculation that summarizes any problems encountered along with suggestions of potentially incorrect boundary conditions. This self-monitoring is a core feature since the code is now often used to generate large MPI grids of simulations, making it impossible for a user to verify each calculation by hand. I will describe some challenges in developing a large physics code, with its many interconnected physical processes, many at the frontier of research in atomic or molecular physics, all in an open environment.

The 2017 Release Cloudy

NASA Astrophysics Data System (ADS)

Ferland, G. J.; Chatzikos, M.; Guzmán, F.; Lykins, M. L.; van Hoof, P. A. M.; Williams, R. J. R.; Abel, N. P.; Badnell, N. R.; Keenan, F. P.; Porter, R. L.; Stancil, P. C.

2017-10-01

We describe the 2017 release of the spectral synthesis code Cloudy, summarizing the many improvements to the scope and accuracy of the physics which have been made since the previous release. Exporting the atomic data into external data files has enabled many new large datasets to be incorporated into the code. The use of the complete datasets is not realistic for most calculations, so we describe the limited subset of data used by default, which predicts significantly more lines than the previous release of Cloudy. This version is nevertheless faster than the previous release, as a result of code optimizations. We give examples of the accuracy limits using small models, and the performance requirements of large complete models. We summarize several advances in the H- and He-like iso-electronic sequences and use our complete collisional-radiative models to establish the densities where the coronal and local thermodynamic equilibrium approximations work.

Simulating Coupling Complexity in Space Plasmas: First Results from a new code

NASA Astrophysics Data System (ADS)

Kryukov, I.; Zank, G. P.; Pogorelov, N. V.; Raeder, J.; Ciardo, G.; Florinski, V. A.; Heerikhuisen, J.; Li, G.; Petrini, F.; Shematovich, V. I.; Winske, D.; Shaikh, D.; Webb, G. M.; Yee, H. M.

2005-12-01

The development of codes that embrace 'coupling complexity' via the self-consistent incorporation of multiple physical scales and multiple physical processes in models has been identified by the NRC Decadal Survey in Solar and Space Physics as a crucial necessary development in simulation/modeling technology for the coming decade. The National Science Foundation, through its Information Technology Research (ITR) Program, is supporting our efforts to develop a new class of computational code for plasmas and neutral gases that integrates multiple scales and multiple physical processes and descriptions. We are developing a highly modular, parallelized, scalable code that incorporates multiple scales by synthesizing 3 simulation technologies: 1) Computational fluid dynamics (hydrodynamics or magneto-hydrodynamics-MHD) for the large-scale plasma; 2) direct Monte Carlo simulation of atoms/neutral gas, and 3) transport code solvers to model highly energetic particle distributions. We are constructing the code so that a fourth simulation technology, hybrid simulations for microscale structures and particle distributions, can be incorporated in future work, but for the present, this aspect will be addressed at a test-particle level. This synthesis we will provide a computational tool that will advance our understanding of the physics of neutral and charged gases enormously. Besides making major advances in basic plasma physics and neutral gas problems, this project will address 3 Grand Challenge space physics problems that reflect our research interests: 1) To develop a temporal global heliospheric model which includes the interaction of solar and interstellar plasma with neutral populations (hydrogen, helium, etc., and dust), test-particle kinetic pickup ion acceleration at the termination shock, anomalous cosmic ray production, interaction with galactic cosmic rays, while incorporating the time variability of the solar wind and the solar cycle. 2) To develop a coronal mass ejection and interplanetary shock propagation model for the inner and outer heliosphere, including, at a test-particle level, wave-particle interactions and particle acceleration at traveling shock waves and compression regions. 3) To develop an advanced Geospace General Circulation Model (GGCM) capable of realistically modeling space weather events, in particular the interaction with CMEs and geomagnetic storms. Furthermore, by implementing scalable run-time supports and sophisticated off- and on-line prediction algorithms, we anticipate important advances in the development of automatic and intelligent system software to optimize a wide variety of 'embedded' computations on parallel computers. Finally, public domain MHD and hydrodynamic codes had a transforming effect on space and astrophysics. We expect that our new generation, open source, public domain multi-scale code will have a similar transformational effect in a variety of disciplines, opening up new classes of problems to physicists and engineers alike.

Overview of Particle and Heavy Ion Transport Code System PHITS

NASA Astrophysics Data System (ADS)

Sato, Tatsuhiko; Niita, Koji; Matsuda, Norihiro; Hashimoto, Shintaro; Iwamoto, Yosuke; Furuta, Takuya; Noda, Shusaku; Ogawa, Tatsuhiko; Iwase, Hiroshi; Nakashima, Hiroshi; Fukahori, Tokio; Okumura, Keisuke; Kai, Tetsuya; Chiba, Satoshi; Sihver, Lembit

2014-06-01

A general purpose Monte Carlo Particle and Heavy Ion Transport code System, PHITS, is being developed through the collaboration of several institutes in Japan and Europe. The Japan Atomic Energy Agency is responsible for managing the entire project. PHITS can deal with the transport of nearly all particles, including neutrons, protons, heavy ions, photons, and electrons, over wide energy ranges using various nuclear reaction models and data libraries. It is written in Fortran language and can be executed on almost all computers. All components of PHITS such as its source, executable and data-library files are assembled in one package and then distributed to many countries via the Research organization for Information Science and Technology, the Data Bank of the Organization for Economic Co-operation and Development's Nuclear Energy Agency, and the Radiation Safety Information Computational Center. More than 1,000 researchers have been registered as PHITS users, and they apply the code to various research and development fields such as nuclear technology, accelerator design, medical physics, and cosmic-ray research. This paper briefly summarizes the physics models implemented in PHITS, and introduces some important functions useful for specific applications, such as an event generator mode and beam transport functions.

New RADIOM algorithm using inverse EOS

NASA Astrophysics Data System (ADS)

Busquet, Michel; Sokolov, Igor; Klapisch, Marcel

2012-10-01

The RADIOM model, [1-2], allows one to implement non-LTE atomic physics with a very low extra CPU cost. Although originally heuristic, RADIOM has been physically justified [3] and some accounting for auto-ionization has been included [2]. RADIOM defines an ionization temperature Tz derived from electronic density and actual electronic temperature Te. LTE databases are then queried for properties at Tz and NLTE values are derived from them. Some hydro-codes (like FAST at NRL, Ramis' MULTI, or the CRASH code at U.Mich) use inverse EOS starting from the total internal energy Etot and returning the temperature. In the NLTE case, inverse EOS requires to solve implicit relations between Te, Tz, and Etot. We shall describe these relations and an efficient solver successively implemented in some of our codes. [4pt] [1] M. Busquet, Radiation dependent ionization model for laser-created plasmas, Ph. Fluids B 5, 4191 (1993).[0pt] [2] M. Busquet, D. Colombant, M. Klapisch, D. Fyfe, J. Gardner. Improvements to the RADIOM non-LTE model, HEDP 5, 270 (2009).[0pt] [3] M.Busquet, Onset of pseudo-thermal equilibrium within configurations and super-configurations, JQSRT 99, 131 (2006)

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

NASA Astrophysics Data System (ADS)

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.

Numerical study of the Columbia high-beta device: Torus-II

DOE Office of Scientific and Technical Information (OSTI.GOV)

Izzo, R.

1981-01-01

The ionization, heating and subsequent long-time-scale behavior of the helium plasma in the Columbia fusion device, Torus-II, is studied. The purpose of this work is to perform numerical simulations while maintaining a high level of interaction with experimentalists. The device is operated as a toroidal z-pinch to prepare the gas for heating. This ionization of helium is studied using a zero-dimensional, two-fluid code. It is essentially an energy balance calculation that follows the development of the various charge states of the helium and any impurities (primarily silicon and oxygen) that are present. The code is an atomic physics model ofmore » Torus-II. In addition to ionization, we include three-body and radiative recombination processes.« less

Scalable and portable visualization of large atomistic datasets

NASA Astrophysics Data System (ADS)

Sharma, Ashish; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

2004-10-01

A scalable and portable code named Atomsviewer has been developed to interactively visualize a large atomistic dataset consisting of up to a billion atoms. The code uses a hierarchical view frustum-culling algorithm based on the octree data structure to efficiently remove atoms outside of the user's field-of-view. Probabilistic and depth-based occlusion-culling algorithms then select atoms, which have a high probability of being visible. Finally a multiresolution algorithm is used to render the selected subset of visible atoms at varying levels of detail. Atomsviewer is written in C++ and OpenGL, and it has been tested on a number of architectures including Windows, Macintosh, and SGI. Atomsviewer has been used to visualize tens of millions of atoms on a standard desktop computer and, in its parallel version, up to a billion atoms. Program summaryTitle of program: Atomsviewer Catalogue identifier: ADUM Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUM Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer for which the program is designed and others on which it has been tested: 2.4 GHz Pentium 4/Xeon processor, professional graphics card; Apple G4 (867 MHz)/G5, professional graphics card Operating systems under which the program has been tested: Windows 2000/XP, Mac OS 10.2/10.3, SGI IRIX 6.5 Programming languages used: C++, C and OpenGL Memory required to execute with typical data: 1 gigabyte of RAM High speed storage required: 60 gigabytes No. of lines in the distributed program including test data, etc.: 550 241 No. of bytes in the distributed program including test data, etc.: 6 258 245 Number of bits in a word: Arbitrary Number of processors used: 1 Has the code been vectorized or parallelized: No Distribution format: tar gzip file Nature of physical problem: Scientific visualization of atomic systems Method of solution: Rendering of atoms using computer graphic techniques, culling algorithms for data minimization, and levels-of-detail for minimal rendering Restrictions on the complexity of the problem: None Typical running time: The program is interactive in its execution Unusual features of the program: None References: The conceptual foundation and subsequent implementation of the algorithms are found in [A. Sharma, A. Nakano, R.K. Kalia, P. Vashishta, S. Kodiyalam, P. Miller, W. Zhao, X.L. Liu, T.J. Campbell, A. Haas, Presence—Teleoperators and Virtual Environments 12 (1) (2003)].

MEAM interatomic force calculation subroutine for LAMMPS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stukowski, A.

2010-10-25

Interatomic force and energy calculation subroutine tobe used with the molecular dynamics simulation code LAMMPS (Ref a.). The code evaluates the total energy and atomic forces (energy gradient) according to cubic spine-based variant (Ref b.) of the Modified Embedded Atom Method (MEAM).

Non LTE Effects in Laser Plasmas

NASA Astrophysics Data System (ADS)

Klapisch, Marcel

1997-11-01

Laser produced plasmas are not in Local Thermodynamical Equilibrium(LTE) because of the strong gradients and the escaping radiation. Departure from LTE changes the average charge state Z^*, and through it the electron temperature and other thermodynamical variables. Hydrodynamic simulations using LTE and non LTE modes show that in some cases the temperatures can change by an order of magnitude. Several rad/hydro models have solved the approximate atomic rate equations in-line within the average atom model(W. A. Lokke and W. H. Grasburger, LLNL, Report UCRL-52276 (1977),G. Pollack, LANL, Report LA-UR-90-2423 (1990)), or with global rates(M. Busquet, J. P. Raucourt and J. C. Gauthier, J. Quant. Spectrosc. Radiat. Transfer, 54, 81 (1995)). A new technique developed by Busquet, the Radiation Dependent Ionization Model (RADIOM)(M. Busquet, Phys. Fluids B, 5, 4191 (1993)) has been implemented in the NRL hydro-code. It uses an ionization temperature Tz to obtain the opacities and EOS in table look-ups. A very elaborate LTE atomic physics such as the STA code( A. Bar-Shalom and J. Oreg, Phys. Rev. E, 54, 1850 (1996), and ref. therein), or OPAL, can then be used off-line for generating the tables. The algorithm for Tz is very simple and quick. RADIOM has recently been benchmarked with a new detailed collisional radiative model SCROLL(A. Bar-Shalom, J. Oreg and M. Klapisch, Phys. Rev. E, to appear in July (1997)) on a range of temperatures, densities and atomic numbers. RADIOM has been surprisingly successful in calculations of non-LTE opacities.

Collaborative Research: A Model of Partially Ionized Plasma Flows with Kinetic Treatment of Neutral Atoms and Nonthermal Ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pogorelov, Nikolai; Zhang, Ming; Borovikov, Sergey

Interactions of flows of partially ionized, magnetized plasma are frequently accompanied by the presence of both thermal and non-thermal (pickup) ion components. Such interactions cannot be modeled using traditional MHD equations and require more advanced approaches to treat them. If a nonthermal component of ions is formed due to charge exchange and collisions between the thermal (core) ions and neutrals, it experiences the action of magnetic field, its distribution function is isotropized, and it soon acquires the velocity of the ambient plasma without being thermodynamically equilibrated. This situation, e. g., takes place in the outer heliosphere - the part ofmore » interstellar space beyond the solar system whose properties are determined by the solar wind interaction with the local interstellar medium. This is also possible in laboratory, at million degrees and above, when plasma is conducting electricity far too well, which makes Ohmic heating ineffective. To attain the target temperatures one needs additional heating eventually playing a dominant role. Among such sources is a so-called neutral particle beam heating. This is a wide-spread technique (Joint European Torus and International Thermonuclear Experimental Reactor experiments) based on the injection of powerful beams of neutral atoms into ohmically preheated plasma. In this project we have investigated the energy and density separation between the thermal and nonthermal components in the solar wind and interstellar plasmas. A new model has been developed in which we solve the ideal MHD equations for mixture of all ions and the kinetic Boltzmann equation to describe the transport of neutral atoms. As a separate capability, we can treat the flow of neutral atoms in a multi-component fashion, where neutral atoms born in each thermodynamically distinct regions are governed by the Euler gas dynamic equations. We also describe the behavior of pickup ions either kinetically, using the Fokker–Planck equation, or as a separate fluid. Our numerical simulations have demonstrated that pickup ions play a major role in the interaction of the solar wind and (partially ionized) interstellar medium plasmas. Our teams have investigated the stability of the surface (the heliopause) that separates the solar wind from the local interstellar medium, the transport of galactic cosmic rays, the properties of the heliotail flow, and modifications to the bow wave in front of the heliopause due to charge exchange between the neutral H atoms born in the solar wind and interstellar ions. Modeling results have been validated against observational data, such as obtained by the Interstellar Boundary Explorer (IBEX), and made it possible to shed light on the structure of energetic neutral atom maps created by this spacecraft.. We have also demonstrated that charge-exchange modulated heliosphere is a source of anisotropy of the multi-TeV cosmic ray flux observed in a number of Earth-bound air shower experiments. Newly developed codes are implemented within a Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS), a publicly available code being developed by our team for over 12 years. MS-FLUKSS scales well up to 160,000 computing cores and has been ported on major supercomputers in the country. Efficient parallelization and data choreography in the continuum simulation modules are provided by Chombo, an adaptive mesh refinement framework managed by Phillip Colella’s team at LBNL. We have implemented in-house, hybrid (MPI+OpenMP) parallelization of the kinetic modules that solve the Boltzmann equation with a Monte Carlo method. Currently, the kinetic modules are being rewritten to take advantage of the modern CPU-GPU supercomputer architecture. The scope of the project allowed us to enhance plasma research and education in such broad, multidis- ciplinary field as physics of partially ionized plasma and its application to space physics and fusion science. Besides the impact on the modeling of complex physical systems, our approach to computational resource management for complex codes utilizing multiple algorithm technologies appears to be a major advance on current approaches. The development of sophisticated resource management will be essential for all future modeling efforts that incorporate a diversity of scales and physical processes. Our effort provided leadership in promoting computational science and plasma physics within the UAH and FIT campuses and, through the training of a broad spectrum of scientists and engineers, foster new technologies across the country.« less

Collaborative Research: A Model of Partially Ionized Plasma Flows with Kinetic Treatment of Neutral Atoms and Nonthermal Ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pogorelov, Nikolai; Zhang, Ming

Interactions of flows of partially ionized, magnetized plasma are frequently accompanied by the presence of both thermal and non-thermal (pickup) ion components. Such interactions cannot be modeled using traditional MHD equations and require more advanced approaches to treat them. If a nonthermal component of ions is formed due to charge exchange and collisions between the thermal (core) ions and neutrals, it experiences the action of magnetic field, its distribution function is isotropized, and it soon acquires the velocity of the ambient plasma without being thermodynamically equilibrated. This situation, e. g., takes place in the outer heliosphere –- the part ofmore » interstellar space beyond the solar system whose properties are determined by the solar wind interaction with the local interstellar medium. This is also possible in laboratory, at million degrees and above, when plasma is conducting electricity far too well, which makes Ohmic heating ineffective. To attain the target temperatures one needs additional heating eventually playing a dominant role. Among such sources is a so-called neutral particle beam heating. This is a wide-spread technique (Joint European Torus and International Thermonuclear Experimental Reactor experiments) based on the injection of powerful beams of neutral atoms into ohmically preheated plasma. In this project we have investigated the energy and density separation between the thermal and nonthermal components in the solar wind and interstellar plasmas. A new model has been developed in which we solve the ideal MHD equations for mixture of all ions and the kinetic Boltzmann equation to describe the transport of neutral atoms. As a separate capability, we can treat the flow of neutral atoms in a multi-component fashion, where neutral atoms born in each thermodynamically distinct region are governed by the Euler gas dynamic equations. We also describe the behavior of pickup ions either kinetically, using the Fokker--Planck equation, or as a separate fluid. Our numerical simulations have demonstrated that pickup ions play a major role in the interaction of the solar wind and (partially ionized) interstellar medium plasmas. Our teams have investigated the stability of the surface (the heliopause) that separates the solar wind from the local interstellar medium, the transport of galactic cosmic rays, the properties of the heliotail flow, and modifications to the bow wave in front of the heliopause due to charge exchange between the neutral H atoms born in the solar wind and interstellar ions. Modeling results have been validated against observational data, such as obtained by the Interstellar Boundary Explorer (IBEX), and made it possible to shed light on the structure of energetic neutral atom maps created by this spacecraft.. We have also demonstrated that charge-exchange modulated heliosphere is a source of anisotropy of the multi-TeV cosmic ray flux observed in a number of Earth-bound air shower experiments. Newly developed codes are implemented within a Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS), a publicly available code being developed by our team for over 12 years. MS-FLUKSS scales well up to 160,000 computing cores and has been ported on major supercomputers in the country. Efficient parallelization and data choreography in the continuum simulation modules are provided by Chombo, an adaptive mesh refinement framework managed by Phillip Colella's team at LBNL. We have implemented in-house, hybrid (MPI+OpenMP) parallelization of the kinetic modules that solve the Boltzmann equation with a Monte Carlo method. Currently, the kinetic modules are being rewritten to take advantage of the modern CPU-GPU supercomputer architecture. The scope of the project allowed us to enhance plasma research and education in such broad, multidisciplinary field as physics of partially ionized plasma and its application to space physics and fusion science. Besides the impact on the modeling of complex physical systems, our approach to computational resource management for complex codes utilizing multiple algorithm technologies appears to be a major advance on current approaches. The development of sophisticated resource management will be essential for all future modeling efforts that incorporate a diversity of scales and physical processes. Our effort provided leadership in promoting computational science and plasma physics within the UAH and FIT campuses and, through the training of a broad spectrum of scientists and engineers, fostering new technologies across the country.« less

Simplified Thermo-Chemical Modelling For Hypersonic Flow

NASA Astrophysics Data System (ADS)

Sancho, Jorge; Alvarez, Paula; Gonzalez, Ezequiel; Rodriguez, Manuel

2011-05-01

Hypersonic flows are connected with high temperatures, generally associated with strong shock waves that appear in such flows. At high temperatures vibrational degrees of freedom of the molecules may become excited, the molecules may dissociate into atoms, the molecules or free atoms may ionize, and molecular or ionic species, unimportant at lower temperatures, may be formed. In order to take into account these effects, a chemical model is needed, but this model should be simplified in order to be handled by a CFD code, but with a sufficient precision to take into account the physics more important. This work is related to a chemical non-equilibrium model validation, implemented into a commercial CFD code, in order to obtain the flow field around bodies in hypersonic flow. The selected non-equilibrium model is composed of seven species and six direct reactions together with their inverse. The commercial CFD code where the non- equilibrium model has been implemented is FLUENT. For the validation, the X38/Sphynx Mach 20 case is rebuilt on a reduced geometry, including the 1/3 Lref forebody. This case has been run in laminar regime, non catalytic wall and with radiative equilibrium wall temperature. The validated non-equilibrium model is applied to the EXPERT (European Experimental Re-entry Test-bed) vehicle at a specified trajectory point (Mach number 14). This case has been run also in laminar regime, non catalytic wall and with radiative equilibrium wall temperature.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Langer, Steven H.; Karlin, Ian; Marinak, Marty M.

HYDRA is used to simulate a variety of experiments carried out at the National Ignition Facility (NIF) [4] and other high energy density physics facilities. HYDRA has packages to simulate radiation transfer, atomic physics, hydrodynamics, laser propagation, and a number of other physics effects. HYDRA has over one million lines of code and includes both MPI and thread-level (OpenMP and pthreads) parallelism. This paper measures the performance characteristics of HYDRA using hardware counters on an IBM BlueGene/Q system. We report key ratios such as bytes/instruction and memory bandwidth for several different physics packages. The total number of bytes read andmore » written per time step is also reported. We show that none of the packages which use significant time are memory bandwidth limited on a Blue Gene/Q. HYDRA currently issues very few SIMD instructions. The pressure on memory bandwidth will increase if high levels of SIMD instructions can be achieved.« less

DAGON: a 3D Maxwell-Bloch code

NASA Astrophysics Data System (ADS)

Oliva, Eduardo; Cotelo, Manuel; Escudero, Juan Carlos; González-Fernández, Agustín.; Sanchís, Alberto; Vera, Javier; Vicéns, Sergio; Velarde, Pedro

2017-05-01

The amplification of UV radiation and high order harmonics (HOH) in plasmas is a subject of raising interest due to its different potential applications in several fields like environment and security (detection at distance), biology, materials science and industry (3D imaging) and atomic and plasma physics (pump-probe experiments). In order to develop these sources, it is necessary to properly understand the amplification process. Being the plasma an inhomogeneous medium which changes with time, it is desirable to have a full time-dependent 3D description of the interaction of UV and XUV radiation with plasmas. For these reasons, at the Instituto de Fusíon Nuclear we have developed DAGON, a 3D Maxwell-Bloch code capable of studying the full spationtemporal structure of the amplification process abovementioned.

A soft X-ray source based on a low divergence, high repetition rate ultraviolet laser

NASA Astrophysics Data System (ADS)

Crawford, E. A.; Hoffman, A. L.; Milroy, R. D.; Quimby, D. C.; Albrecht, G. F.

The CORK code is utilized to evaluate the applicability of low divergence ultraviolet lasers for efficient production of soft X-rays. The use of the axial hydrodynamic code wih one ozone radial expansion to estimate radial motion and laser energy is examined. The calculation of ionization levels of the plasma and radiation rates by employing the atomic physics and radiation model included in the CORK code is described. Computations using the hydrodynamic code to determine the effect of laser intensity, spot size, and wavelength on plasma electron temperature are provided. The X-ray conversion efficiencies of the lasers are analyzed. It is observed that for a 1 GW laser power the X-ray conversion efficiency is a function of spot size, only weakly dependent on pulse length for time scales exceeding 100 psec, and better conversion efficiencies are obtained at shorter wavelengths. It is concluded that these small lasers focused to 30 micron spot sizes and 10 to the 14th W/sq cm intensities are useful sources of 1-2 keV radiation.

Mixing of the Interstellar and Solar Plasmas at the Heliospheric Interface

DOE PAGES

Pogorelov, N. V.; Borovikov, S. N.

2015-10-12

From the ideal MHD perspective, the heliopause is a tangential discontinuity that separates the solar wind plasma from the local interstellar medium plasma. There are physical processes, however, that make the heliopause permeable. They can be subdivided into kinetic and MHD categories. Kinetic processes occur on small length and time scales, and cannot be resolved with MHD equations. On the other hand, MHD instabilities of the heliopause have much larger scales and can be easily observed by spacecraft. The heliopause may also be a subject of magnetic reconnection. In this paper, we discuss mechanisms of plasma mixing at the heliopausemore » in the context of Voyager 1 observations. Numerical results are obtained with a Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS), which is a package of numerical codes capable of performing adaptive mesh refinement simulations of complex plasma flows in the presence of discontinuities and charge exchange between ions and neutral atoms. The flow of the ionized component is described with the ideal MHD equations, while the transport of atoms is governed either by the Boltzmann equation or multiple Euler gas dynamics equations. The code can also treat nonthermal ions and turbulence produced by them.« less

Highly parallel implementation of non-adiabatic Ehrenfest molecular dynamics

NASA Astrophysics Data System (ADS)

Kanai, Yosuke; Schleife, Andre; Draeger, Erik; Anisimov, Victor; Correa, Alfredo

2014-03-01

While the adiabatic Born-Oppenheimer approximation tremendously lowers computational effort, many questions in modern physics, chemistry, and materials science require an explicit description of coupled non-adiabatic electron-ion dynamics. Electronic stopping, i.e. the energy transfer of a fast projectile atom to the electronic system of the target material, is a notorious example. We recently implemented real-time time-dependent density functional theory based on the plane-wave pseudopotential formalism in the Qbox/qb@ll codes. We demonstrate that explicit integration using a fourth-order Runge-Kutta scheme is very suitable for modern highly parallelized supercomputers. Applying the new implementation to systems with hundreds of atoms and thousands of electrons, we achieved excellent performance and scalability on a large number of nodes both on the BlueGene based ``Sequoia'' system at LLNL as well as the Cray architecture of ``Blue Waters'' at NCSA. As an example, we discuss our work on computing the electronic stopping power of aluminum and gold for hydrogen projectiles, showing an excellent agreement with experiment. These first-principles calculations allow us to gain important insight into the the fundamental physics of electronic stopping.

Monte Carlo simulation of ion-material interactions in nuclear fusion devices

NASA Astrophysics Data System (ADS)

Nieto Perez, M.; Avalos-Zuñiga, R.; Ramos, G.

2017-06-01

One of the key aspects regarding the technological development of nuclear fusion reactors is the understanding of the interaction between high-energy ions coming from the confined plasma and the materials that the plasma-facing components are made of. Among the multiple issues important to plasma-wall interactions in fusion devices, physical erosion and composition changes induced by energetic particle bombardment are considered critical due to possible material flaking, changes to surface roughness, impurity transport and the alteration of physicochemical properties of the near surface region due to phenomena such as redeposition or implantation. A Monte Carlo code named MATILDA (Modeling of Atomic Transport in Layered Dynamic Arrays) has been developed over the years to study phenomena related to ion beam bombardment such as erosion rate, composition changes, interphase mixing and material redeposition, which are relevant issues to plasma-aided manufacturing of microelectronics, components on object exposed to intense solar wind, fusion reactor technology and other important industrial fields. In the present work, the code is applied to study three cases of plasma material interactions relevant to fusion devices in order to highlight the code's capabilities: (1) the Be redeposition process on the ITER divertor, (2) physical erosion enhancement in castellated surfaces and (3) damage to multilayer mirrors used on EUV diagnostics in fusion devices due to particle bombardment.

DNA strand breaks induced by electrons simulated with Nanodosimetry Monte Carlo Simulation Code: NASIC.

PubMed

Li, Junli; Li, Chunyan; Qiu, Rui; Yan, Congchong; Xie, Wenzhang; Wu, Zhen; Zeng, Zhi; Tung, Chuanjong

2015-09-01

The method of Monte Carlo simulation is a powerful tool to investigate the details of radiation biological damage at the molecular level. In this paper, a Monte Carlo code called NASIC (Nanodosimetry Monte Carlo Simulation Code) was developed. It includes physical module, pre-chemical module, chemical module, geometric module and DNA damage module. The physical module can simulate physical tracks of low-energy electrons in the liquid water event-by-event. More than one set of inelastic cross sections were calculated by applying the dielectric function method of Emfietzoglou's optical-data treatments, with different optical data sets and dispersion models. In the pre-chemical module, the ionised and excited water molecules undergo dissociation processes. In the chemical module, the produced radiolytic chemical species diffuse and react. In the geometric module, an atomic model of 46 chromatin fibres in a spherical nucleus of human lymphocyte was established. In the DNA damage module, the direct damages induced by the energy depositions of the electrons and the indirect damages induced by the radiolytic chemical species were calculated. The parameters should be adjusted to make the simulation results be agreed with the experimental results. In this paper, the influence study of the inelastic cross sections and vibrational excitation reaction on the parameters and the DNA strand break yields were studied. Further work of NASIC is underway. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Recent developments in LIBXC - A comprehensive library of functionals for density functional theory

NASA Astrophysics Data System (ADS)

Lehtola, Susi; Steigemann, Conrad; Oliveira, Micael J. T.; Marques, Miguel A. L.

2018-01-01

LIBXC is a library of exchange-correlation functionals for density-functional theory. We are concerned with semi-local functionals (or the semi-local part of hybrid functionals), namely local-density approximations, generalized-gradient approximations, and meta-generalized-gradient approximations. Currently we include around 400 functionals for the exchange, correlation, and the kinetic energy, spanning more than 50 years of research. Moreover, LIBXC is by now used by more than 20 codes, not only from the atomic, molecular, and solid-state physics, but also from the quantum chemistry communities.

Advances in atomic physics: Four decades of contribution of the Cairo University - Atomic Physics Group.

PubMed

El-Sherbini, Tharwat M

2015-09-01

In this review article, important developments in the field of atomic physics are highlighted and linked to research works the author was involved in himself as a leader of the Cairo University - Atomic Physics Group. Starting from the late 1960s - when the author first engaged in research - an overview is provided of the milestones in the fascinating landscape of atomic physics.

ab initio MD simulations of geomaterials with ~1000 atoms

NASA Astrophysics Data System (ADS)

Martin, G. B.; Kirtman, B.; Spera, F. J.

2009-12-01

In the last two decades, ab initio studies of materials using Density Functional Theory (DFT) have increased exponentially in popularity. DFT codes are now used routinely to simulate properties of geomaterials--mainly silicates and geochemically important metals such as Fe. These materials are ubiquitous in the Earth’s mantle and core and in terrestrial exoplanets. Because of computational limitations, most First Principles Molecular Dynamics (FPMD) calculations are done on systems of only ~100 atoms for a few picoseconds. While this approach can be useful for calculating physical quantities related to crystal structure, vibrational frequency, and other lattice-scale properties (especially in crystals), it is statistically marginal for duplicating physical properties of the liquid state like transport and structure. In MD simulations in the NEV ensemble, temperature (T), and pressure (P) fluctuations scale as N-1/2; small particle number (N) systems are therefore characterized by greater statistical state point location uncertainty than large N systems. Previous studies have used codes such as VASP where CPU time increases with N2, making calculations with N much greater than 100 impractical. SIESTA (Soler, et al. 2002) is a DFT code that enables electronic structure and MD computations on larger systems (N~103) by making some approximations, such as localized numerical orbitals, that would be useful in modeling some properties of geomaterials. Here we test the applicability of SIESTA to simulate geosilicates, both hydrous and anhydrous, in the solid and liquid state. We have used SIESTA for lattice calculations of brucite, Mg(OH)2, that compare very well to experiment and calculations using CRYSTAL, another DFT code. Good agreement between more classical DFT calculations and SIESTA is needed to justify study of geosilicates using SIESTA across a range of pressures and temperatures relevant to the Earth’s interior. Thus, it is useful to adjust parameters in SIESTA in accordance with calculations from CRYSTAL as a check on feasibility. Results are reported here that suggest SIESTA may indeed be useful to model silicate liquids at very high T and P.

Second International Workshop on Harmonic Oscillators

NASA Technical Reports Server (NTRS)

Han, Daesoo (Editor); Wolf, Kurt Bernardo (Editor)

1995-01-01

The Second International Workshop on Harmonic Oscillators was held at the Hotel Hacienda Cocoyoc from March 23 to 25, 1994. The Workshop gathered 67 participants; there were 10 invited lecturers, 30 plenary oral presentations, 15 posters, and plenty of discussion divided into the five sessions of this volume. The Organizing Committee was asked by the chairman of several Mexican funding agencies what exactly was meant by harmonic oscillators, and for what purpose the new research could be useful. Harmonic oscillators - as we explained - is a code name for a family of mathematical models based on the theory of Lie algebras and groups, with applications in a growing range of physical theories and technologies: molecular, atomic, nuclear and particle physics; quantum optics and communication theory.

JDFTx: Software for joint density-functional theory

DOE PAGES

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.; ...

2017-11-14

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs (Graphics Processing Units). This code hosts the development of joint density-functional theory (JDFT) thatmore » combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.« less

JDFTx: Software for joint density-functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Schwarz, Kathleen A.

Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms. Using an algebraic formulation as an abstraction layer, compact C++11 code automatically performs well on diverse hardware including GPUs (Graphics Processing Units). This code hosts the development of joint density-functional theory (JDFT) thatmore » combines electronic DFT with classical DFT and continuum models of liquids for first-principles calculations of solvated and electrochemical systems. In addition, the modular nature of the code makes it easy to extend and interface with, facilitating the development of multi-scale toolkits that connect to ab initio calculations, e.g. photo-excited carrier dynamics combining electron and phonon calculations with electromagnetic simulations.« less

Physics through the 1990s: Atomic, molecular and optical physics

NASA Technical Reports Server (NTRS)

1986-01-01

The volume presents a program of research initiatives in atomic, molecular, and optical physics. The current state of atomic, molecular, and optical physics in the US is examined with respect to demographics, education patterns, applications, and the US economy. Recommendations are made for each field, with discussions of their histories and the relevance of the research to government agencies. The section on atomic physics includes atomic theory, structure, and dynamics; accelerator-based atomic physics; and large facilities. The section on molecular physics includes spectroscopy, scattering theory and experiment, and the dynamics of chemical reactions. The section on optical physics discusses lasers, laser spectroscopy, and quantum optics and coherence. A section elucidates interfaces between the three fields and astrophysics, condensed matter physics, surface science, plasma physics, atmospheric physics, and nuclear physics. Another section shows applications of the three fields in ultra-precise measurements, fusion, national security, materials, medicine, and other topics.

Lowest-energy structures and electronic properties of Na-Si binary clusters from ab initio global search.

PubMed

Sai, Linwei; Tang, Lingli; Zhao, Jijun; Wang, Jun; Kumar, Vijay

2011-11-14

The ground state structures of neutral and anionic clusters of Na(n)Si(m) (1 ≤ n ≤ 3, 1 ≤ m ≤ 11) have been determined using genetic algorithm incorporated in first principles total energy code. The size dependence of the structural and electronic properties is discussed in detail. It is found that the lowest-energy structures of Na(n)Si(m) clusters resemble those of the pure Si clusters. Interestingly, Na atoms in neutral Na(n)Si(m) clusters are usually well separated by the Si(m) skeleton, whereas Na atoms can form Na-Na bonds in some anionic clusters. The ionization potentials, adiabatic electron affinities, and photoelectron spectra are also calculated and the results compare well with the experimental data. © 2011 American Institute of Physics

Simulations of Neon Pellets for Plasma Disruption Mitigation in Tokamaks

NASA Astrophysics Data System (ADS)

Bosviel, Nicolas; Samulyak, Roman; Parks, Paul

2017-10-01

Numerical studies of the ablation of neon pellets in tokamaks in the plasma disruption mitigation parameter space have been performed using a time-dependent pellet ablation model based on the front tracking code FronTier-MHD. The main features of the model include the explicit tracking of the solid pellet/ablated gas interface, a self-consistent evolving potential distribution in the ablation cloud, JxB forces, atomic processes, and an improved electrical conductivity model. The equation of state model accounts for atomic processes in the ablation cloud as well as deviations from the ideal gas law in the dense, cold layers of neon gas near the pellet surface. Simulations predict processes in the ablation cloud and pellet ablation rates and address the sensitivity of pellet ablation processes to details of physics models, in particular the equation of state.

SPECT3D - A multi-dimensional collisional-radiative code for generating diagnostic signatures based on hydrodynamics and PIC simulation output

NASA Astrophysics Data System (ADS)

MacFarlane, J. J.; Golovkin, I. E.; Wang, P.; Woodruff, P. R.; Pereyra, N. A.

2007-05-01

SPECT3D is a multi-dimensional collisional-radiative code used to post-process the output from radiation-hydrodynamics (RH) and particle-in-cell (PIC) codes to generate diagnostic signatures (e.g. images, spectra) that can be compared directly with experimental measurements. This ability to post-process simulation code output plays a pivotal role in assessing the reliability of RH and PIC simulation codes and their physics models. SPECT3D has the capability to operate on plasmas in 1D, 2D, and 3D geometries. It computes a variety of diagnostic signatures that can be compared with experimental measurements, including: time-resolved and time-integrated spectra, space-resolved spectra and streaked spectra; filtered and monochromatic images; and X-ray diode signals. Simulated images and spectra can include the effects of backlighters, as well as the effects of instrumental broadening and time-gating. SPECT3D also includes a drilldown capability that shows where frequency-dependent radiation is emitted and absorbed as it propagates through the plasma towards the detector, thereby providing insights on where the radiation seen by a detector originates within the plasma. SPECT3D has the capability to model a variety of complex atomic and radiative processes that affect the radiation seen by imaging and spectral detectors in high energy density physics (HEDP) experiments. LTE (local thermodynamic equilibrium) or non-LTE atomic level populations can be computed for plasmas. Photoabsorption rates can be computed using either escape probability models or, for selected 1D and 2D geometries, multi-angle radiative transfer models. The effects of non-thermal (i.e. non-Maxwellian) electron distributions can also be included. To study the influence of energetic particles on spectra and images recorded in intense short-pulse laser experiments, the effects of both relativistic electrons and energetic proton beams can be simulated. SPECT3D is a user-friendly software package that runs on Windows, Linux, and Mac platforms. A parallel version of SPECT3D is supported for Linux clusters for large-scale calculations. We will discuss the major features of SPECT3D, and present example results from simulations and comparisons with experimental data.

Physics of neutral gas jet interaction with magnetized plasmas

NASA Astrophysics Data System (ADS)

Wang, Zhanhui; Xu, Xueqiao; Diamond, Patrick; Xu, Min; Duan, Xuru; Yu, Deliang; Zhou, Yulin; Shi, Yongfu; Nie, Lin; Ke, Rui; Zhong, Wulv; Shi, Zhongbing; Sun, Aiping; Li, Jiquan; Yao, Lianghua

2017-10-01

It is critical to understand the physics and transport dynamics during the plasma fuelling process. Plasma and neutral interactions involve the transfer of charge, momentum, and energy in ion-neutral and electron-neutral collisions. Thus, a seven field fluid model of neutral gas jet injection (NGJI) is obtained, which couples plasma density, heat, and momentum transport equations together with neutrals density and momentum transport equations of both molecules and atoms. Transport dynamics of plasma and neutrals are simulated for a complete range of discharge times, including steady state before NGJI, transport during NGJI, and relaxation after NGJI. With the trans-neut module of BOUT + + code, the simulations of mean profile variations and fueling depths during fueling have been benchmarked well with other codes and also validated with HL-2A experiment results. Both fast component (FC) and slow component (SC) of NGJI are simulated and validated with the HL-2A experimental measurements. The plasma blocking effect on the FC penetration is also simulated and validated well with the experiment. This work is supported by the National Natural Science Foundation of China under Grant No. 11575055.

MARS15

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mokhov, Nikolai

MARS is a Monte Carlo code for inclusive and exclusive simulation of three-dimensional hadronic and electromagnetic cascades, muon, heavy-ion and low-energy neutron transport in accelerator, detector, spacecraft and shielding components in the energy range from a fraction of an electronvolt up to 100 TeV. Recent developments in the MARS15 physical models of hadron, heavy-ion and lepton interactions with nuclei and atoms include a new nuclear cross section library, a model for soft pion production, the cascade-exciton model, the quark gluon string models, deuteron-nucleus and neutrino-nucleus interaction models, detailed description of negative hadron and muon absorption and a unified treatment ofmore » muon, charged hadron and heavy-ion electromagnetic interactions with matter. New algorithms are implemented into the code and thoroughly benchmarked against experimental data. The code capabilities to simulate cascades and generate a variety of results in complex media have been also enhanced. Other changes in the current version concern the improved photo- and electro-production of hadrons and muons, improved algorithms for the 3-body decays, particle tracking in magnetic fields, synchrotron radiation by electrons and muons, significantly extended histograming capabilities and material description, and improved computational performance. In addition to direct energy deposition calculations, a new set of fluence-to-dose conversion factors for all particles including neutrino are built into the code. The code includes new modules for calculation of Displacement-per-Atom and nuclide inventory. The powerful ROOT geometry and visualization model implemented in MARS15 provides a large set of geometrical elements with a possibility of producing composite shapes and assemblies and their 3D visualization along with a possible import/export of geometry descriptions created by other codes (via the GDML format) and CAD systems (via the STEP format). The built-in MARS-MAD Beamline Builder (MMBLB) was redesigned for use with the ROOT geometry package that allows a very efficient and highly-accurate description, modeling and visualization of beam loss induced effects in arbitrary beamlines and accelerator lattices. The MARS15 code includes links to the MCNP-family codes for neutron and photon production and transport below 20 MeV, to the ANSYS code for thermal and stress analyses and to the STRUCT code for multi-turn particle tracking in large synchrotrons and collider rings.« less

TIPTOPbase: the Iron Project and the Opacity Project Atomic Database

NASA Astrophysics Data System (ADS)

Mendoza, Claudio; Nahar, Sultana; Pradhan, Anil; Seaton, Micheal; Zeippen, Claude

2001-05-01

The Opacity Project, the IRON Project, and the RmaX Network (The Opacity Project Team, Vol.1,2), IOPP, Bristol (1995,1996); Hummer et al., Astron. Astrophys. 279, 298 (1993) are international computational efforts concerned with the production of high quality atomic data for astrophysical applications. Research groups from Canada, France, Germany, UK, USA and Venezuela are involved. Extensive data sets containing accurate energy levels, f-values, A-values, photoionisation cross sections, collision strengths, recombination rates, and opacitites have been computed for cosmically abundant elements using state-of-the-art atomic physics codes. Their volume, completeness and overall accuracy are presently unmatched in the field of laboratory astrophysics. Some of the data sets have been available since 1993 from a public on-line database service referred to as TOPbase (Cunto et al Astron. Astrophys. 275), L5 (1993), ( http://cdsweb.u-strasbg.fr/OP.html at CDS France, and http://heasarc.gsfc.nasa.gov/topbase, at NSAS USA). We are currently involved in a major effort to scale the existing database services to develop a robust platform for the high-profile dissemination of atomic data to the scientific community within the next 12 months. (Partial support from the NSF and NASA is acknowledged.)

Quaternionic representation of the genetic code.

PubMed

Carlevaro, C Manuel; Irastorza, Ramiro M; Vericat, Fernando

2016-03-01

A heuristic diagram of the evolution of the standard genetic code is presented. It incorporates, in a way that resembles the energy levels of an atom, the physical notion of broken symmetry and it is consistent with original ideas by Crick on the origin and evolution of the code as well as with the chronological order of appearance of the amino acids along the evolution as inferred from work that mixtures known experimental results with theoretical speculations. Suggested by the diagram we propose a Hamilton quaternions based mathematical representation of the code as it stands now-a-days. The central object in the description is a codon function that assigns to each amino acid an integer quaternion in such a way that the observed code degeneration is preserved. We emphasize the advantages of a quaternionic representation of amino acids taking as an example the folding of proteins. With this aim we propose an algorithm to go from the quaternions sequence to the protein three dimensional structure which can be compared with the corresponding experimental one stored at the Protein Data Bank. In our criterion the mathematical representation of the genetic code in terms of quaternions merits to be taken into account because it describes not only most of the known properties of the genetic code but also opens new perspectives that are mainly derived from the close relationship between quaternions and rotations. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Monte Carlo calculations of thermal neutron capture in gadolinium: a comparison of GEANT4 and MCNP with measurements.

PubMed

Enger, Shirin A; Munck af Rosenschöld, Per; Rezaei, Arash; Lundqvist, Hans

2006-02-01

GEANT4 is a Monte Carlo code originally implemented for high-energy physics applications and is well known for particle transport at high energies. The capacity of GEANT4 to simulate neutron transport in the thermal energy region is not equally well known. The aim of this article is to compare MCNP, a code commonly used in low energy neutron transport calculations and GEANT4 with experimental results and select the suitable code for gadolinium neutron capture applications. To account for the thermal neutron scattering from chemically bound atoms [S(alpha,beta)] in biological materials a comparison of thermal neutron fluence in tissue-like poly(methylmethacrylate) phantom is made with MCNP4B, GEANT4 6.0 patch1, and measurements from the neutron capture therapy (NCT) facility at the Studsvik, Sweden. The fluence measurements agreed with MCNP calculated results considering S(alpha,beta). The location of the thermal neutron peak calculated with MCNP without S(alpha,beta) and GEANT4 is shifted by about 0.5 cm towards a shallower depth and is 25%-30% lower in amplitude. Dose distribution from the gadolinium neutron capture reaction is then simulated by MCNP and compared with measured data. The simulations made by MCNP agree well with experimental results. As long as thermal neutron scattering from chemically bound atoms are not included in GEANT4 it is not suitable for NCT applications.

BSR: B-spline atomic R-matrix codes

NASA Astrophysics Data System (ADS)

Zatsarinny, Oleg

2006-02-01

BSR is a general program to calculate atomic continuum processes using the B-spline R-matrix method, including electron-atom and electron-ion scattering, and radiative processes such as bound-bound transitions, photoionization and polarizabilities. The calculations can be performed in LS-coupling or in an intermediate-coupling scheme by including terms of the Breit-Pauli Hamiltonian. New version program summaryTitle of program: BSR Catalogue identifier: ADWY Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWY Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computers on which the program has been tested: Microway Beowulf cluster; Compaq Beowulf cluster; DEC Alpha workstation; DELL PC Operating systems under which the new version has been tested: UNIX, Windows XP Programming language used: FORTRAN 95 Memory required to execute with typical data: Typically 256-512 Mwords. Since all the principal dimensions are allocatable, the available memory defines the maximum complexity of the problem No. of bits in a word: 8 No. of processors used: 1 Has the code been vectorized or parallelized?: no No. of lines in distributed program, including test data, etc.: 69 943 No. of bytes in distributed program, including test data, etc.: 746 450 Peripherals used: scratch disk store; permanent disk store Distribution format: tar.gz Nature of physical problem: This program uses the R-matrix method to calculate electron-atom and electron-ion collision processes, with options to calculate radiative data, photoionization, etc. The calculations can be performed in LS-coupling or in an intermediate-coupling scheme, with options to include Breit-Pauli terms in the Hamiltonian. Method of solution: The R-matrix method is used [P.G. Burke, K.A. Berrington, Atomic and Molecular Processes: An R-Matrix Approach, IOP Publishing, Bristol, 1993; P.G. Burke, W.D. Robb, Adv. At. Mol. Phys. 11 (1975) 143; K.A. Berrington, W.B. Eissner, P.H. Norrington, Comput. Phys. Comm. 92 (1995) 290].

Porting LAMMPS to GPUs.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brown, William Michael; Plimpton, Steven James; Wang, Peng

2010-03-01

LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. LAMMPS runs on single processors or in parallel using message-passing techniques and a spatial-decomposition of the simulation domain. The code is designed to be easy to modify or extend with new functionality.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arnold H. Kritz

PTRANSP, which is the predictive version of the TRANSP code, was developed in a collaborative effort involving the Princeton Plasma Physics Laboratory, General Atomics Corporation, Lawrence Livermore National Laboratory, and Lehigh University. The PTRANSP/TRANSP suite of codes is the premier integrated tokamak modeling software in the United States. A production service for PTRANSP/TRANSP simulations is maintained at the Princeton Plasma Physics Laboratory; the server has a simple command line client interface and is subscribed to by about 100 researchers from tokamak projects in the US, Europe, and Asia. This service produced nearly 13000 PTRANSP/TRANSP simulations in the four year periodmore » FY 2005 through FY 2008. Major archives of TRANSP results are maintained at PPPL, MIT, General Atomics, and JET. Recent utilization, counting experimental analysis simulations as well as predictive simulations, more than doubled from slightly over 2000 simulations per year in FY 2005 and FY 2006 to over 4300 simulations per year in FY 2007 and FY 2008. PTRANSP predictive simulations applied to ITER increased eight fold from 30 simulations per year in FY 2005 and FY 2006 to 240 simulations per year in FY 2007 and FY 2008, accounting for more than half of combined PTRANSP/TRANSP service CPU resource utilization in FY 2008. PTRANSP studies focused on ITER played a key role in journal articles. Examples of validation studies carried out for momentum transport in PTRANSP simulations were presented at the 2008 IAEA conference. The increase in number of PTRANSP simulations has continued (more than 7000 TRANSP/PTRANSP simulations in 2010) and results of PTRANSP simulations appear in conference proceedings, for example the 2010 IAEA conference, and in peer reviewed papers. PTRANSP provides a bridge to the Fusion Simulation Program (FSP) and to the future of integrated modeling. Through years of widespread usage, each of the many parts of the PTRANSP suite of codes has been thoroughly validated against experimental data and benchmarked against other codes. At the same time, architectural modernizations are improving the modularity of the PTRANSP code base. The NUBEAM neutral beam and fusion products fast ion model, the Plasma State data repository (developed originally in the SWIM SciDAC project and adapted for use in PTRANSP), and other components are already shared with the SWIM, FACETS, and CPES SciDAC FSP prototype projects. Thus, the PTRANSP code is already serving as a bridge between our present integrated modeling capability and future capability. As the Fusion Simulation Program builds toward the facility currently available in the PTRANSP suite of codes, early versions of the FSP core plasma model will need to be benchmarked against the PTRANSP simulations. This will be necessary to build user confidence in FSP, but this benchmarking can only be done if PTRANSP itself is maintained and developed.« less

The Russian effort in establishing large atomic and molecular databases

NASA Astrophysics Data System (ADS)

Presnyakov, Leonid P.

1998-07-01

The database activities in Russia have been developed in connection with UV and soft X-ray spectroscopic studies of extraterrestrial and laboratory (magnetically confined and laser-produced) plasmas. Two forms of database production are used: i) a set of computer programs to calculate radiative and collisional data for the general atom or ion, and ii) development of numeric database systems with the data stored in the computer. The first form is preferable for collisional data. At the Lebedev Physical Institute, an appropriate set of the codes has been developed. It includes all electronic processes at collision energies from the threshold up to the relativistic limit. The ion -atom (and -ion) collisional data are calculated with the methods developed recently. The program for the calculations of the level populations and line intensities is used for spectrical diagnostics of transparent plasmas. The second form of database production is widely used at the Institute of Physico-Technical Measurements (VNIIFTRI), and the Troitsk Center: the Institute of Spectroscopy and TRINITI. The main results obtained at the centers above are reviewed. Plans for future developments jointly with international collaborations are discussed.

Logical synchronization: how evidence and hypotheses steer atomic clocks

NASA Astrophysics Data System (ADS)

Myers, John M.; Madjid, F. Hadi

2014-05-01

A clock steps a computer through a cycle of phases. For the propagation of logical symbols from one computer to another, each computer must mesh its phases with arrivals of symbols from other computers. Even the best atomic clocks drift unforeseeably in frequency and phase; feedback steers them toward aiming points that depend on a chosen wave function and on hypotheses about signal propagation. A wave function, always under-determined by evidence, requires a guess. Guessed wave functions are coded into computers that steer atomic clocks in frequency and position—clocks that step computers through their phases of computations, as well as clocks, some on space vehicles, that supply evidence of the propagation of signals. Recognizing the dependence of the phasing of symbol arrivals on guesses about signal propagation elevates `logical synchronization.' from its practice in computer engineering to a dicipline essential to physics. Within this discipline we begin to explore questions invisible under any concept of time that fails to acknowledge the unforeseeable. In particular, variation of spacetime curvature is shown to limit the bit rate of logical communication.

Sheet, ligament and droplet formation in swirling primary atomization

NASA Astrophysics Data System (ADS)

Shao, Changxiao; Luo, Kun; Chai, Min; Fan, Jianren

2018-04-01

We report direct numerical simulations of swirling liquid atomization to understand the physical mechanism underlying the sheet breakup of a non-turbulent liquid swirling jet which lacks in-depth investigation. The volume-of-fluid (VOF) method coupled with adapted mesh refinement (AMR) technique in GERRIS code is employed in the present simulation. The mechanisms of sheet, ligament and droplet formation are investigated. It is observed that the olive-shape sheet structure is similar to the experimental result qualitatively. The numerical results show that surface tension, pressure difference and swirling effect contribute to the contraction and extension of liquid sheet. The ligament formation is partially at the sheet rim or attributed to the extension of liquid hole. Especially, the movement of hairpin vortex exerts by an anti-radial direction force to the sheet surface and leads to the sheet thinness. In addition, droplet formation is attributed to breakup of ligament and central sheet.

Advances in atomic physics

PubMed Central

El-Sherbini, Tharwat M.

2013-01-01

In this review article, important developments in the field of atomic physics are highlighted and linked to research works the author was involved in himself as a leader of the Cairo University – Atomic Physics Group. Starting from the late 1960s – when the author first engaged in research – an overview is provided of the milestones in the fascinating landscape of atomic physics. PMID:26425356

Use of Hilbert Curves in Parallelized CUDA code: Interaction of Interstellar Atoms with the Heliosphere

NASA Astrophysics Data System (ADS)

Destefano, Anthony; Heerikhuisen, Jacob

2015-04-01

Fully 3D particle simulations can be a computationally and memory expensive task, especially when high resolution grid cells are required. The problem becomes further complicated when parallelization is needed. In this work we focus on computational methods to solve these difficulties. Hilbert curves are used to map the 3D particle space to the 1D contiguous memory space. This method of organization allows for minimized cache misses on the GPU as well as a sorted structure that is equivalent to an octal tree data structure. This type of sorted structure is attractive for uses in adaptive mesh implementations due to the logarithm search time. Implementations using the Message Passing Interface (MPI) library and NVIDIA's parallel computing platform CUDA will be compared, as MPI is commonly used on server nodes with many CPU's. We will also compare static grid structures with those of adaptive mesh structures. The physical test bed will be simulating heavy interstellar atoms interacting with a background plasma, the heliosphere, simulated from fully consistent coupled MHD/kinetic particle code. It is known that charge exchange is an important factor in space plasmas, specifically it modifies the structure of the heliosphere itself. We would like to thank the Alabama Supercomputer Authority for the use of their computational resources.

Runaway electron production in DIII-D killer pellet experiments, calculated with the CQL3D/KPRAD model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harvey, R. W.; Chan, V. S.; Chiu, S. C.

2000-11-01

Runaway electrons are calculated to be produced during the rapid plasma cooling resulting from ''killer pellet'' injection experiments, in general agreement with observations in the DIII-D [J. L. Luxon , Plasma Physics and Controlled Nuclear Fusion Research 1986 (International Atomic Energy Agency, Vienna, 1987), Vol. I, p. 159] tokamak. The time-dependent dynamics of the kinetic runaway distributions are obtained with the CQL3D [R. W. Harvey and M. G. McCoy, ''The CQL3D Code,'' in Proceedings of the IAEA Technical Committee Meeting on Numerical Modeling, Montreal, 1992 (International Atomic Energy Agency, Vienna, 1992), p. 489] collisional Fokker--Planck code, including the effect ofmore » small and large angle collisions and stochastic magnetic field transport losses. The background density, temperature, and Z{sub eff} are evolved according to the KPRAD [D. G. Whyte and T. E. Evans , in Proceedings of the 24th European Conference on Controlled Fusion and Plasma Physics, Berchtesgaden, Germany (European Physical Society, Petit-Lancy, 1997), Vol. 21A, p. 1137] deposition and radiation model of pellet--plasma interactions. Three distinct runway mechanisms are apparent: (1) prompt ''hot-tail runaways'' due to the residual hot electron tail remaining from the pre-cooling phase, (2) ''knock-on'' runaways produced by large-angle Coulomb collisions on existing high energy electrons, and (3) Dreicer ''drizzle'' runaway electrons due to diffusion of electrons up to the critical velocity for electron runaway. For electron densities below {approx}1x10{sup 15}cm{sup -3}, the hot-tail runaways dominate the early time evolution, and provide the seed population for late time knock-on runaway avalanche. For small enough stochastic magnetic field transport losses, the knock-on production of electrons balances the losses at late times. For losses due to radial magnetic field perturbations in excess of {approx}0.1% of the background field, i.e., {delta}B{sub r}/B{>=}0.001, the losses prevent late-time electron runaway.« less

Theoretical Study of Radiation from a Broad Range of Impurity Ions for Magnetic Fusion Diagnostics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Safronova, Alla

Spectroscopy of radiation emitted by impurities plays an important role in the study of magnetically confined fusion plasmas. The measurements of these impurities are crucial for the control of the general machine conditions, for the monitoring of the impurity levels, and for the detection of various possible fault conditions. Low-Z impurities, typically present in concentrations of 1%, are lithium, beryllium, boron, carbon, and oxygen. Some of the common medium-Z impurities are metals such as iron, nickel, and copper, and high-Z impurities, such as tungsten, are present in smaller concentrations of 0.1% or less. Despite the relatively small concentration numbers, themore » aforementioned impurities might make a substantial contribution to radiated power, and also influence both plasma conditions and instruments. A detailed theoretical study of line radiation from impurities that covers a very broad spectral range from less than 1 Å to more than 1000 Å has been accomplished and the results were applied to the LLNL Electron Beam Ion Trap (EBIT) and the Sustained Spheromak Physics Experiment (SSPX) and to the National Spherical Torus Experiment (NSTX) at Princeton. Though low- and medium-Z impurities were also studied, the main emphasis was made on the comprehensive theoretical study of radiation from tungsten using different state-of-the-art atomic structure codes such as Relativistic Many-Body Perturbation Theory (RMBPT). The important component of this research was a comparison of the results from the RMBPT code with other codes such as the Multiconfigurational Hartree–Fock developed by Cowan (COWAN code) and the Multiconfiguration Relativistic Hebrew University Lawrence Atomic Code (HULLAC code), and estimation of accuracy of calculations. We also have studied dielectronic recombination, an important recombination process for fusion plasma, for variety of highly and low charged tungsten ions using COWAN and HULLAC codes. Accurate DR rate coefficients are needed for describing the ionization balance of plasmas, which in turn determines the lines contributing to the spectral emission and the radiative power loss. In particular, we have calculated relativistic atomic data and corresponding dielectronic satellite spectra of highly ionized W ions, such as, for example, Li-like W (with the shortest wavelength of x-ray radiation of about 0.2 Å) that might exist in ITER core plasmas at very high temperatures of 30-40 keV. In addition, we have completed relativistic calculations of low ionized W ions from Lu-like (W3+) to Er-like (W6+) and for Sm-like(W12+) and Pm-like (W13+) that cover a spectral range from few hundred to thousand Å and are more relevant to the edge plasma diagnostics in tokamak.« less

Computational analysis of Variable Thrust Engine (VTE) performance

NASA Technical Reports Server (NTRS)

Giridharan, M. G.; Krishnan, A.; Przekwas, A. J.

1993-01-01

The Variable Thrust Engine (VTE) of the Orbital Maneuvering Vehicle (OMV) uses a hypergolic propellant combination of Monomethyl Hydrazine (MMH) and Nitrogen Tetroxide (NTO) as fuel and oxidizer, respectively. The performance of the VTE depends on a number of complex interacting phenomena such as atomization, spray dynamics, vaporization, turbulent mixing, convective/radiative heat transfer, and hypergolic combustion. This study involved the development of a comprehensive numerical methodology to facilitate detailed analysis of the VTE. An existing Computational Fluid Dynamics (CFD) code was extensively modified to include the following models: a two-liquid, two-phase Eulerian-Lagrangian spray model; a chemical equilibrium model; and a discrete ordinate radiation heat transfer model. The modified code was used to conduct a series of simulations to assess the effects of various physical phenomena and boundary conditions on the VTE performance. The details of the models and the results of the simulations are presented.

Three new extreme ultraviolet spectrometers on NSTX-U for impurity monitoring

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weller, M. E., E-mail: weller4@llnl.gov; Beiersdorfer, P.; Soukhanovskii, V. A.

2016-11-15

Three extreme ultraviolet (EUV) spectrometers have been mounted on the National Spherical Torus Experiment–Upgrade (NSTX-U). All three are flat-field grazing-incidence spectrometers and are dubbed X-ray and Extreme Ultraviolet Spectrometer (XEUS, 8–70 Å), Long-Wavelength Extreme Ultraviolet Spectrometer (LoWEUS, 190–440 Å), and Metal Monitor and Lithium Spectrometer Assembly (MonaLisa, 50–220 Å). XEUS and LoWEUS were previously implemented on NSTX to monitor impurities from low- to high-Z sources and to study impurity transport while MonaLisa is new and provides the system increased spectral coverage. The spectrometers will also be a critical diagnostic on the planned laser blow-off system for NSTX-U, which will bemore » used for impurity edge and core ion transport studies, edge-transport code development, and benchmarking atomic physics codes.« less

CFD Simulation of Liquid Rocket Engine Injectors

NASA Technical Reports Server (NTRS)

Farmer, Richard; Cheng, Gary; Chen, Yen-Sen; Garcia, Roberto (Technical Monitor)

2001-01-01

Detailed design issues associated with liquid rocket engine injectors and combustion chamber operation require CFD methodology which simulates highly three-dimensional, turbulent, vaporizing, and combusting flows. The primary utility of such simulations involves predicting multi-dimensional effects caused by specific injector configurations. SECA, Inc. and Engineering Sciences, Inc. have been developing appropriate computational methodology for NASA/MSFC for the past decade. CFD tools and computers have improved dramatically during this time period; however, the physical submodels used in these analyses must still remain relatively simple in order to produce useful results. Simulations of clustered coaxial and impinger injector elements for hydrogen and hydrocarbon fuels, which account for real fluid properties, is the immediate goal of this research. The spray combustion codes are based on the FDNS CFD code' and are structured to represent homogeneous and heterogeneous spray combustion. The homogeneous spray model treats the flow as a continuum of multi-phase, multicomponent fluids which move without thermal or velocity lags between the phases. Two heterogeneous models were developed: (1) a volume-of-fluid (VOF) model which represents the liquid core of coaxial or impinger jets and their atomization and vaporization, and (2) a Blob model which represents the injected streams as a cloud of droplets the size of the injector orifice which subsequently exhibit particle interaction, vaporization, and combustion. All of these spray models are computationally intensive, but this is unavoidable to accurately account for the complex physics and combustion which is to be predicted, Work is currently in progress to parallelize these codes to improve their computational efficiency. These spray combustion codes were used to simulate the three test cases which are the subject of the 2nd International Workshop on-Rocket Combustion Modeling. Such test cases are considered by these investigators to be very valuable for code validation because combustion kinetics, turbulence models and atomization models based on low pressure experiments of hydrogen air combustion do not adequately verify analytical or CFD submodels which are necessary to simulate rocket engine combustion. We wish to emphasize that the simulations which we prepared for this meeting are meant to test the accuracy of the approximations used in our general purpose spray combustion models, rather than represent a definitive analysis of each of the experiments which were conducted. Our goal is to accurately predict local temperatures and mixture ratios in rocket engines; hence predicting individual experiments is used only for code validation. To replace the conventional JANNAF standard axisymmetric finite-rate (TDK) computer code 2 for performance prediction with CFD cases, such codes must posses two features. Firstly, they must be as easy to use and of comparable run times for conventional performance predictions. Secondly, they must provide more detailed predictions of the flowfields near the injector face. Specifically, they must accurately predict the convective mixing of injected liquid propellants in terms of the injector element configurations.

Handbook explaining the fundamentals of nuclear and atomic physics

NASA Technical Reports Server (NTRS)

Hanlen, D. F.; Morse, W. J.

1969-01-01

Indoctrination document presents nuclear, reactor, and atomic physics in an easy, straightforward manner. The entire subject of nuclear physics including atomic structure ionization, isotopes, radioactivity, and reactor dynamics is discussed.

Nondestructive imaging of atomically thin nanostructures buried in silicon

PubMed Central

Gramse, Georg; Kölker, Alexander; Lim, Tingbin; Stock, Taylor J. Z.; Solanki, Hari; Schofield, Steven R.; Brinciotti, Enrico; Aeppli, Gabriel; Kienberger, Ferry; Curson, Neil J.

2017-01-01

It is now possible to create atomically thin regions of dopant atoms in silicon patterned with lateral dimensions ranging from the atomic scale (angstroms) to micrometers. These structures are building blocks of quantum devices for physics research and they are likely also to serve as key components of devices for next-generation classical and quantum information processing. Until now, the characteristics of buried dopant nanostructures could only be inferred from destructive techniques and/or the performance of the final electronic device; this severely limits engineering and manufacture of real-world devices based on atomic-scale lithography. Here, we use scanning microwave microscopy (SMM) to image and electronically characterize three-dimensional phosphorus nanostructures fabricated via scanning tunneling microscope–based lithography. The SMM measurements, which are completely nondestructive and sensitive to as few as 1900 to 4200 densely packed P atoms 4 to 15 nm below a silicon surface, yield electrical and geometric properties in agreement with those obtained from electrical transport and secondary ion mass spectroscopy for unpatterned phosphorus δ layers containing ~1013 P atoms. The imaging resolution was 37 ± 1 nm in lateral and 4 ± 1 nm in vertical directions, both values depending on SMM tip size and depth of dopant layers. In addition, finite element modeling indicates that resolution can be substantially improved using further optimized tips and microwave gradient detection. Our results on three-dimensional dopant structures reveal reduced carrier mobility for shallow dopant layers and suggest that SMM could aid the development of fabrication processes for surface code quantum computers. PMID:28782006

Exotic objects of atomic physics

NASA Astrophysics Data System (ADS)

Eletskii, A. V.

2017-11-01

There has been presented a short survey of physical properties, methods of production and exploration as well as directions of practical usage of the objects of atomic physics which are not yet described in detail in modern textbooks and manuals intended for students of technical universities. The family of these objects includes negative and multicharged ions, Rydberg atoms, excimer molecules, clusters. Besides of that, in recent decades this family was supplemented with new nanocarbon structures such as fullerenes, carbon nanotubes and graphene. The textbook “Exotic objects of atomic physics” [1] edited recently contains some information on the above-listed objects of the atomic physics. This textbook can be considered as a supplement to classic courses of atomic physics teaching in technical universities.

Entangled cloning of stabilizer codes and free fermions

NASA Astrophysics Data System (ADS)

Hsieh, Timothy H.

2016-10-01

Though the no-cloning theorem [Wooters and Zurek, Nature (London) 299, 802 (1982), 10.1038/299802a0] prohibits exact replication of arbitrary quantum states, there are many instances in quantum information processing and entanglement measurement in which a weaker form of cloning may be useful. Here, I provide a construction for generating an "entangled clone" for a particular but rather expansive and rich class of states. Given a stabilizer code or free fermion Hamiltonian, this construction generates an exact entangled clone of the original ground state, in the sense that the entanglement between the original and the exact copy can be tuned to be arbitrarily small but finite, or large, and the relation between the original and the copy can also be modified to some extent. For example, this Rapid Communication focuses on generating time-reversed copies of stabilizer codes and particle-hole transformed ground states of free fermion systems, although untransformed clones can also be generated. The protocol leverages entanglement to simulate a transformed copy of the Hamiltonian without having to physically implement it and can potentially be realized in superconducting qubits or ultracold atomic systems.

GW/Bethe-Salpeter calculations for charged and model systems from real-space DFT

NASA Astrophysics Data System (ADS)

Strubbe, David A.

GW and Bethe-Salpeter (GW/BSE) calculations use mean-field input from density-functional theory (DFT) calculations to compute excited states of a condensed-matter system. Many parts of a GW/BSE calculation are efficiently performed in a plane-wave basis, and extensive effort has gone into optimizing and parallelizing plane-wave GW/BSE codes for large-scale computations. Most straightforwardly, plane-wave DFT can be used as a starting point, but real-space DFT is also an attractive starting point: it is systematically convergeable like plane waves, can take advantage of efficient domain parallelization for large systems, and is well suited physically for finite and especially charged systems. The flexibility of a real-space grid also allows convenient calculations on non-atomic model systems. I will discuss the interfacing of a real-space (TD)DFT code (Octopus, www.tddft.org/programs/octopus) with a plane-wave GW/BSE code (BerkeleyGW, www.berkeleygw.org), consider performance issues and accuracy, and present some applications to simple and paradigmatic systems that illuminate fundamental properties of these approximations in many-body perturbation theory.

OEDGE modeling for the planned tungsten ring experiment on DIII-D

DOE PAGES

Elder, J. David; Stangeby, Peter C.; Abrams, Tyler W.; ...

2017-04-19

The OEDGE code is used to model tungsten erosion and transport for DIII-D experiments with toroidal rings of high-Z metal tiles. Such modeling is needed for both experimental and diagnostic design to have estimates of the expected core and edge tungsten density and to understand the various factors contributing to the uncertainties in these calculations. OEDGE simulations are performed using the planned experimental magnetic geometries and plasma conditions typical of both L-mode and inter-ELM H-mode discharges in DIII-D. OEDGE plasma reconstruction based on specific representative discharges for similar geometries is used to determine the plasma conditions applied to tungsten plasmamore » impurity simulations. We developed a new model for tungsten erosion in OEDGE which imports charge-state resolved carbon impurity fluxes and impact energies from a separate OEDGE run which models the carbon production, transport and deposition for the same plasma conditions as the tungsten simulations. Furthermore, these values are then used to calculate the gross tungsten physical sputtering due to carbon plasma impurities which is then added to any sputtering by deuterium ions; tungsten self-sputtering is also included. The code results are found to be dependent on the following factors: divertor geometry and closure, the choice of cross-field anomalous transport coefficients, divertor plasma conditions (affecting both tungsten source strength and transport), the choice of tungsten atomic physics data used in the model (in particular sviz(Te) for W-atoms), and the model of the carbon flux and energy used for 2 calculating the tungsten source due to sputtering. The core tungsten density is found to be of order 10 15 m -3 (excluding effects of any core transport barrier and with significant variability depending on the other factors mentioned) with density decaying into the scrape off layer.« less

Las Palmeras Molecular Dynamics: A flexible and modular molecular dynamics code

NASA Astrophysics Data System (ADS)

Davis, Sergio; Loyola, Claudia; González, Felipe; Peralta, Joaquín

2010-12-01

Las Palmeras Molecular Dynamics (LPMD) is a highly modular and extensible molecular dynamics (MD) code using interatomic potential functions. LPMD is able to perform equilibrium MD simulations of bulk crystalline solids, amorphous solids and liquids, as well as non-equilibrium MD (NEMD) simulations such as shock wave propagation, projectile impacts, cluster collisions, shearing, deformation under load, heat conduction, heterogeneous melting, among others, which involve unusual MD features like non-moving atoms and walls, unstoppable atoms with constant-velocity, and external forces like electric fields. LPMD is written in C++ as a compromise between efficiency and clarity of design, and its architecture is based on separate components or plug-ins, implemented as modules which are loaded on demand at runtime. The advantage of this architecture is the ability to completely link together the desired components involved in the simulation in different ways at runtime, using a user-friendly control file language which describes the simulation work-flow. As an added bonus, the plug-in API (Application Programming Interface) makes it possible to use the LPMD components to analyze data coming from other simulation packages, convert between input file formats, apply different transformations to saved MD atomic trajectories, and visualize dynamical processes either in real-time or as a post-processing step. Individual components, such as a new potential function, a new integrator, a new file format, new properties to calculate, new real-time visualizers, and even a new algorithm for handling neighbor lists can be easily coded, compiled and tested within LPMD by virtue of its object-oriented API, without the need to modify the rest of the code. LPMD includes already several pair potential functions such as Lennard-Jones, Morse, Buckingham, MCY and the harmonic potential, as well as embedded-atom model (EAM) functions such as the Sutton-Chen and Gupta potentials. Integrators to choose include Euler (if only for demonstration purposes), Verlet and Velocity Verlet, Leapfrog and Beeman, among others. Electrostatic forces are treated as another potential function, by default using the plug-in implementing the Ewald summation method. Program summaryProgram title: LPMD Catalogue identifier: AEHG_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHG_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 509 490 No. of bytes in distributed program, including test data, etc.: 6 814 754 Distribution format: tar.gz Programming language: C++ Computer: 32-bit and 64-bit workstation Operating system: UNIX RAM: Minimum 1024 bytes Classification: 7.7 External routines: zlib, OpenGL Nature of problem: Study of Statistical Mechanics and Thermodynamics of condensed matter systems, as well as kinetics of non-equilibrium processes in the same systems. Solution method: Equilibrium and non-equilibrium molecular dynamics method, Monte Carlo methods. Restrictions: Rigid molecules are not supported. Polarizable atoms and chemical bonds (proteins) either. Unusual features: The program is able to change the temperature of the simulation cell, the pressure, cut regions of the cell, color the atoms by properties, even during the simulation. It is also possible to fix the positions and/or velocity of groups of atoms. Visualization of atoms and some physical properties during the simulation. Additional comments: The program does not only perform molecular dynamics and Monte Carlo simulations, it is also able to filter and manipulate atomic configurations, read and write different file formats, convert between them, evaluate different structural and dynamical properties. Running time: 50 seconds on a 1000-step simulation of 4000 argon atoms, running on a single 2.67 GHz Intel processor.

Human exposure to large solar particle events in space

NASA Technical Reports Server (NTRS)

Townsend, L. W.; Wilson, J. W.; Shinn, J. L.; Curtis, S. B.

1992-01-01

Whenever energetic solar protons produced by solar particle events traverse bulk matter, they undergo various nuclear and atomic collision processes which significantly alter the physical characteristics and biologically important properties of their transported radiation fields. These physical interactions and their effect on the resulting radiation field within matter are described within the context of a recently developed deterministic, coupled neutron-proton space radiation transport computer code (BRYNTRN). Using this computer code, estimates of human exposure in interplanetary space, behind nominal (2 g/sq cm) and storm shelter (20 g/sq cm) thicknesses of aluminum shielding, are made for the large solar proton event of August 1972. Included in these calculations are estimates of cumulative exposures to the skin, ocular lens, and bone marrow as a function of time during the event. Risk assessment in terms of absorbed dose and dose equivalent is discussed for these organs. Also presented are estimates of organ exposures for hypothetical, worst-case flare scenarios. The rate of dose equivalent accumulation places this situation in an interesting region of dose rate between the very low values of usual concern in terrestrial radiation environments and the high-dose-rate values prevalent in radiation therapy.

Kinetic Modeling of Ultraintense X-ray Laser-Matter Interactions

NASA Astrophysics Data System (ADS)

Royle, Ryan; Sentoku, Yasuhiko; Mancini, Roberto

2016-10-01

Hard x-ray free-electron lasers (XFELs) have had a profound impact on the physical, chemical, and biological sciences. They can produce millijoule x-ray laser pulses just tens of femtoseconds in duration with more than 1012 photons each, making them the brightest laboratory x-ray sources ever produced by several orders of magnitude. An XFEL pulse can be intensified to 1020 W/cm2 when focused to submicron spot sizes, making it possible to isochorically heat solid matter well beyond 100 eV. These characteristics enable XFELs to create and probe well-characterized warm and hot dense plasmas of relevance to HED science, planetary science, laboratory astrophysics, relativistic laser plasmas, and fusion research. Several newly developed atomic physics models including photoionization, Auger ionization, and continuum-lowering have been implemented in a particle-in-cell code, PICLS, which self-consistently solves the x-ray transport, to enable the simulation of the non-LTE plasmas created by ultraintense x-ray laser interactions with solid density matter. The code is validated against the results of several recent experiments and is used to simulate the maximum-intensity x-ray heating of solid iron targets. This work was supported by DOE/OFES under Contract No. DE-SC0008827.

Finite-beta equilibria for Wendelstein 7-X configurations using the Princeton Iterative Equilibrium Solver code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arndt, S.; Merkel, P.; Monticello, D.A.

Fixed- and free-boundary equilibria for Wendelstein 7-X (W7-X) [W. Lotz {ital et al.}, {ital Plasma Physics and Controlled Nuclear Fusion Research 1990} (Proc. 13th Int. Conf. Washington, DC, 1990), (International Atomic Energy Agency, Vienna, 1991), Vol. 2, p. 603] configurations are calculated using the Princeton Iterative Equilibrium Solver (PIES) [A. H. Reiman {ital et al.}, Comput. Phys. Commun., {bold 43}, 157 (1986)] to deal with magnetic islands and stochastic regions. Usually, these W7-X configurations require a large number of iterations for PIES convergence. Here, two methods have been successfully tested in an attempt to decrease the number of iterations neededmore » for convergence. First, periodic sequences of different blending parameters are used. Second, the initial guess is vastly improved by using results of the Variational Moments Equilibrium Code (VMEC) [S. P. Hirshmann {ital et al.}, Phys. Fluids {bold 26}, 3553 (1983)]. Use of these two methods have allowed verification of the Hamada condition and tendency of {open_quotes}self-healing{close_quotes} of islands has been observed. {copyright} {ital 1999 American Institute of Physics.}« less

Exploring the Ability of a Coarse-grained Potential to Describe the Stress-strain Response of Glassy Polystyrene

DTIC Science & Technology

2012-10-01

using the open-source code Large-scale Atomic/Molecular Massively Parallel Simulator ( LAMMPS ) (http://lammps.sandia.gov) (23). The commercial...parameters are proprietary and cannot be ported to the LAMMPS 4 simulation code. In our molecular dynamics simulations at the atomistic resolution, we...IBI iterative Boltzmann inversion LAMMPS Large-scale Atomic/Molecular Massively Parallel Simulator MAPS Materials Processes and Simulations MS

SciDAC GSEP: Gyrokinetic Simulation of Energetic Particle Turbulence and Transport

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, Zhihong

Energetic particle (EP) confinement is a key physics issue for burning plasma experiment ITER, the crucial next step in the quest for clean and abundant energy, since ignition relies on self-heating by energetic fusion products (α-particles). Due to the strong coupling of EP with burning thermal plasmas, plasma confinement property in the ignition regime is one of the most uncertain factors when extrapolating from existing fusion devices to the ITER tokamak. EP population in current tokamaks are mostly produced by auxiliary heating such as neutral beam injection (NBI) and radio frequency (RF) heating. Remarkable progress in developing comprehensive EP simulationmore » codes and understanding basic EP physics has been made by two concurrent SciDAC EP projects GSEP funded by the Department of Energy (DOE) Office of Fusion Energy Science (OFES), which have successfully established gyrokinetic turbulence simulation as a necessary paradigm shift for studying the EP confinement in burning plasmas. Verification and validation have rapidly advanced through close collaborations between simulation, theory, and experiment. Furthermore, productive collaborations with computational scientists have enabled EP simulation codes to effectively utilize current petascale computers and emerging exascale computers. We review here key physics progress in the GSEP projects regarding verification and validation of gyrokinetic simulations, nonlinear EP physics, EP coupling with thermal plasmas, and reduced EP transport models. Advances in high performance computing through collaborations with computational scientists that enable these large scale electromagnetic simulations are also highlighted. These results have been widely disseminated in numerous peer-reviewed publications including many Phys. Rev. Lett. papers and many invited presentations at prominent fusion conferences such as the biennial International Atomic Energy Agency (IAEA) Fusion Energy Conference and the annual meeting of the American Physics Society, Division of Plasma Physics (APS-DPP).« less

77 FR 133 - In the Matter of Connecticut Yankee Atomic Power Company; Northeast Utilities; NSTAR (Haddam Neck...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-01-03

... the Matter of Connecticut Yankee Atomic Power Company; Northeast Utilities; NSTAR (Haddam Neck Plant); Order Approving Application Regarding Proposed Merger I Connecticut Yankee Atomic Power Company..., pursuant to Section 184 of the Atomic Energy Act of 1954, as amended (AEA), and Title 10 of the Code of...

Detailed numerical simulations of laser cooling processes

NASA Technical Reports Server (NTRS)

Ramirez-Serrano, J.; Kohel, J.; Thompson, R.; Yu, N.

2001-01-01

We developed a detailed semiclassical numerical code of the forces applied on atoms in optical and magnetic fields to increase the understanding of the different roles that light, atomic collisions, background pressure, and number of particles play in experiments with laser cooled and trapped atoms.

Molecular Dynamic Simulations of Interaction of an AFM Probe with the Surface of an SCN Sample

NASA Technical Reports Server (NTRS)

Bune, Adris; Kaukler, William; Rose, M. Franklin (Technical Monitor)

2001-01-01

Molecular dynamic (MD) simulations is conducted in order to estimate forces of probe-substrate interaction in the Atomic Force Microscope (AFM). First a review of available molecular dynamic techniques is given. Implementation of MD simulation is based on an object-oriented code developed at the University of Delft. Modeling of the sample material - succinonitrile (SCN) - is based on the Lennard-Jones potentials. For the polystyrene probe an atomic interaction potential is used. Due to object-oriented structure of the code modification of an atomic interaction potential is straight forward. Calculation of melting temperature is used for validation of the code and of the interaction potentials. Various fitting parameters of the probe-substrate interaction potentials are considered, as potentials fitted to certain properties and temperature ranges may not be reliable for the others. This research provides theoretical foundation for an interpretation of actual measurements of an interaction forces using AFM.

Tartarus: A relativistic Green's function quantum average atom code

DOE PAGES

Gill, Nathanael Matthew; Starrett, Charles Edward

2017-06-28

A relativistic Green’s Function quantum average atom model is implemented in the Tartarus code for the calculation of equation of state data in dense plasmas. We first present the relativistic extension of the quantum Green’s Function average atom model described by Starrett [1]. The Green’s Function approach addresses the numerical challenges arising from resonances in the continuum density of states without the need for resonance tracking algorithms or adaptive meshes, though there are still numerical challenges inherent to this algorithm. We discuss how these challenges are addressed in the Tartarus algorithm. The outputs of the calculation are shown in comparisonmore » to PIMC/DFT-MD simulations of the Principal Shock Hugoniot in Silicon. Finally, we also present the calculation of the Hugoniot for Silver coming from both the relativistic and nonrelativistic modes of the Tartarus code.« less

Tartarus: A relativistic Green's function quantum average atom code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gill, Nathanael Matthew; Starrett, Charles Edward

A relativistic Green’s Function quantum average atom model is implemented in the Tartarus code for the calculation of equation of state data in dense plasmas. We first present the relativistic extension of the quantum Green’s Function average atom model described by Starrett [1]. The Green’s Function approach addresses the numerical challenges arising from resonances in the continuum density of states without the need for resonance tracking algorithms or adaptive meshes, though there are still numerical challenges inherent to this algorithm. We discuss how these challenges are addressed in the Tartarus algorithm. The outputs of the calculation are shown in comparisonmore » to PIMC/DFT-MD simulations of the Principal Shock Hugoniot in Silicon. Finally, we also present the calculation of the Hugoniot for Silver coming from both the relativistic and nonrelativistic modes of the Tartarus code.« less

The Disk of 48 Lib Revealed by NPOI

NASA Astrophysics Data System (ADS)

Lembryk, Ludwik; Tycner, C.; Sigut, A.; Zavala, R. T.

2013-01-01

We present a study of the disk around the Be star 48 Lib, where NLTE numerical disk models are being compared to the spectral and interferometric data to constrain the physical properties of the inner disk structure. The computational models are generated using the BEDISK code, which accounts for heating and cooling of various atoms in the disk and assumes solar chemical composition. A large set of self-consistent disk models produced with the BEDISK code is in turn used to generate synthetic spectra and images assuming a wide range of inclination angles using the BERAY code. The aim of this project is to constrain the physical properties as well as the inclination angles using both spectroscopic and interferometric data. The interferometric data were obtained using the Naval Precision Optical Interferometer (NPOI), with the focus on Hydrogen Balmer-alpha emission, which is the strongest emission line present due to the circumstellar structure. Because 48 Lib shows clear asymmetric spectral lines, we discuss how we model the asymmetric peaks of the Halpha line by combining two models computed with different density structures. The corresponding synthetic images of these combined density structures are then Fourier transformed and compared to the interferometric data. This numerical strategy has the potential to easily model the commonly observed variation of the ratio of the violet-to-red (V/R ratio) emission peaks and constrain the long-term variability associated with the disk of 48 Lib as well as other emission-line stars that show similar variability.

Numeral series hidden in the distribution of atomic mass of amino acids to codon domains in the genetic code.

PubMed

Wohlin, Åsa

2015-03-21

The distribution of codons in the nearly universal genetic code is a long discussed issue. At the atomic level, the numeral series 2x(2) (x=5-0) lies behind electron shells and orbitals. Numeral series appear in formulas for spectral lines of hydrogen. The question here was if some similar scheme could be found in the genetic code. A table of 24 codons was constructed (synonyms counted as one) for 20 amino acids, four of which have two different codons. An atomic mass analysis was performed, built on common isotopes. It was found that a numeral series 5 to 0 with exponent 2/3 times 10(2) revealed detailed congruency with codon-grouped amino acid side-chains, simultaneously with the division on atom kinds, further with main 3rd base groups, backbone chains and with codon-grouped amino acids in relation to their origin from glycolysis or the citrate cycle. Hence, it is proposed that this series in a dynamic way may have guided the selection of amino acids into codon domains. Series with simpler exponents also showed noteworthy correlations with the atomic mass distribution on main codon domains; especially the 2x(2)-series times a factor 16 appeared as a conceivable underlying level, both for the atomic mass and charge distribution. Furthermore, it was found that atomic mass transformations between numeral systems, possibly interpretable as dimension degree steps, connected the atomic mass of codon bases with codon-grouped amino acids and with the exponent 2/3-series in several astonishing ways. Thus, it is suggested that they may be part of a deeper reference system. Copyright © 2015 The Author. Published by Elsevier Ltd.. All rights reserved.

ELSEPA—Dirac partial-wave calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules

NASA Astrophysics Data System (ADS)

Salvat, Francesc; Jablonski, Aleksander; Powell, Cedric J.

2005-01-01

The FORTRAN 77 code system ELSEPA for the calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules is presented. These codes perform relativistic (Dirac) partial-wave calculations for scattering by a local central interaction potential V(r). For atoms and ions, the static-field approximation is adopted, with the potential set equal to the electrostatic interaction energy between the projectile and the target, plus an approximate local exchange interaction when the projectile is an electron. For projectiles with kinetic energies up to 10 keV, the potential may optionally include a semiempirical correlation-polarization potential to describe the effect of the target charge polarizability. Also, for projectiles with energies less than 1 MeV, an imaginary absorptive potential can be introduced to account for the depletion of the projectile wave function caused by open inelastic channels. Molecular cross sections are calculated by means of a single-scattering independent-atom approximation in which the electron density of a bound atom is approximated by that of the free neutral atom. Elastic scattering by individual atoms in solids is described by means of a muffin-tin model potential. Partial-wave calculations are feasible on modest personal computers for energies up to about 5 MeV. The ELSEPA code also implements approximate factorization methods that allow the fast calculation of elastic cross sections for much higher energies. The interaction model adopted in the calculations is defined by the user by combining the different options offered by the code. The nuclear charge distribution can be selected among four analytical models (point nucleus, uniformly charged sphere, Fermi's distribution and Helm's uniform-uniform distribution). The atomic electron density is handled in numerical form. The distribution package includes data files with electronic densities of neutral atoms of the elements hydrogen to lawrencium ( Z=1-103) obtained from multiconfiguration Dirac-Fock self-consistent calculations. For comparison purposes, three simple analytical approximations to the electron density of neutral atoms (corresponding to the Thomas-Fermi, the Thomas-Fermi-Dirac and the Dirac-Hartree-Fock-Slater models) are also included. For calculations of elastic scattering by ions, the electron density should be provided by the user. The exchange potential for electron scattering can be selected among three different analytical approximations (Thomas-Fermi, Furness-McCarthy, Riley-Truhlar). The offered options for the correlation-polarization potential are based on the empirical Buckingham potential. The imaginary absorption potential is calculated from the local-density approximation proposed by Salvat [Phys. Rev. A 68 (2003) 012708]. Program summaryTitle of program:ELSEPA Catalogue identifier: ADUS Program summary URL:http://cpc.cs.qub.ac.uk/cpc/summaries/ADUS Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland License provisions: none Computer for which the program is designed and others in which it is operable: Any computer with a FORTRAN 77 compiler Operating systems under which the program has been tested: Windows XP, Windows 2000, Debian GNU/Linux 3.0r0 (sarge) Compilers:Compaq Visual Fortran v6.5 (Windows); GNU FORTRAN, g77 (Windows and Linux) Programming language used: FORTRAN 77 No. of bits in a word: 32 Memory required to execute with typical data: 0.6 Mb No. of lines in distributed program, including test data, etc.:135 489 No. of bytes in distributed program, including test data, etc.: 1 280 006 Distribution format: tar.gz Keywords: Dirac partial-wave analysis, electron elastic scattering, positron elastic scattering, differential cross sections, momentum transfer cross sections, transport cross sections, scattering amplitudes, spin polarization, scattering by complex potentials, high-energy atomic screening functions Nature of the physical problem: The code calculates differential cross sections, total cross sections and transport cross sections for single elastic scattering of electrons and positrons by neutral atoms, positive ions and randomly oriented molecules. For projectiles with kinetic energies less than about 5 MeV, the programs can also compute scattering amplitudes and spin polarization functions. Method of solution: The effective interaction between the projectile and a target atom is represented by a local central potential that can optionally include an imaginary (absorptive) part to account approximately for the coupling with inelastic channels. For projectiles with kinetic energy less that about 5 MeV, the code performs a conventional relativistic Dirac partial-wave analysis. For higher kinetic energies, where the convergence of the partial-wave series is too slow, approximate factorization methods are used. Restrictions on the complexity of the program: The calculations are based on the static-field approximation. The optional correlation-polarization and inelastic absorption corrections are obtained from approximate, semiempirical models. Calculations for molecules are based on a single-scattering independent-atom approximation. To ensure accuracy of the results for scattering by ions, the electron density of the ion must be supplied by the user. Typical running time: on a 2.8 GHz Pentium 4, the calculation of elastic scattering by atoms and ions takes between a few seconds and about two minutes, depending on the atomic number of the target, the adopted potential model and the kinetic energy of the projectile. Unusual features of the program: The program calculates elastic cross sections for electrons and positrons with kinetic energies in a wide range, from a few tens of eV up to about 1 GeV. Calculations can be performed for neutral atoms of all elements, from hydrogen to lawrencium ( Z=1-103), ions and simple molecules. Commercial products are identified to specify the calculational procedures. Such identification does not imply recommendation or endorsement by the National Institute of Standards and Technology, the University of Barcelona or the Polish Academy of Sciences, nor does it imply that the products are necessarily the best available for the purpose.

Non-equilibrium Transport in Carbon based Adsorbate Systems

NASA Astrophysics Data System (ADS)

Fürst, Joachim; Brandbyge, Mads; Stokbro, Kurt; Jauho, Antti-Pekka

2007-03-01

We have used the Atomistix Tool Kit(ATK) and TranSIESTA[1] packages to investigate adsorption of iron atoms on a graphene sheet. The technique of both codes is based on density functional theory using local basis sets[2], and non-equilibrium Green's functions (NEGF) to calculate the charge distribution under external bias. Spin dependent electronic structure calculations are performed for different iron coverages. These reveal adsorption site dependent charge transfer from iron to graphene leading to screening effects. Transport calculations show spin dependent scattering of the transmission which is analysed obtaining the transmission eigenchannels for each spin type. The phenomena of electromigration of iron in these systems at finite bias will be discussed, estimating the so-called wind force from the reflection[3]. [1] M. Brandbyge, J.-L. Mozos, P. Ordejon, J. Taylor, and K. Stokbro. Physical Review B (Condensed Matter and Materials Physics), 65(16):165401/11-7, 2002. [2] Jose M. Soler, Emilio Artacho, Julian D. Gale, Alberto Garcia, Javier Junquera, Pablo Ordejon, and Daniel Sanchez-Portal. Journal of Physics Condensed Matter, 14(11):2745-2779, 2002. [3] Sorbello. Theory of electromigration. Solid State Physics, 1997.

Measuring the ionization balance of gold in a low-density plasma of importance to ICF

DOE Office of Scientific and Technical Information (OSTI.GOV)

May, M; Beiersdorfer, P; Schneider, M

Charge state distributions (CSDs) have been determined in low density ({approx}10 {sup 12} cm{sup -3}) gold plasmas having either a monoenergetic beam (E{sub Beam} = 2.66, 3.53 and 4.54 keV) or experimentally simulated thermal electron distributions (T{sub e} = 2.0, 2.5 and 3.0 keV). These plasmas were created in the Livermore electron beam ion traps EBIT-I and EBIT-II. Line emission and radiative recombination features of Ni to Kr-like gold ions were recorded in the x-ray region with a crystal spectrometer and a photometrically calibrated microcalorimeter. The CSDs in the experimentally simulated thermal plasmas were inferred by fitting the observed 4f{yields}3dmore » and 5f{yields}3d lines with synthetic spectra from the Hebrew University Lawrence Livermore Atomic Code (HULLAC). Additionally, the CSDs in the beam plasmas were inferred both from fitting the line emission and fitting the radiative recombination emission to calculations from the General Relativistic Atomic Structure Program (GRASP). Despite the relatively simple atomic physics in the low density plasma, differences existed between the experimental CSDs and the simulations from several available codes (e.g. RIGEL). Our experimental CSD relied upon accurate electron impact cross sections provided by HULLAC. To determine their reliability, we have experimentally determined the cross sections for several of the n=3{yields}4 and n=3{yields}5 excitations in Ni to Ga-like Au and compared them to distorted wave calculations. Recent Au spectra recorded during experiments at the HELEN laser facility are presented and compared with those from EBIT-I and EBIT-II.« less

Measuring the Ionization Balance of Gold in a Low-Density Plasma of Importance to ICF

DOE Office of Scientific and Technical Information (OSTI.GOV)

May, M.J.; Beiersdorfer, P.; Schneider, M.

Charge state distributions (CSDs) have been determined in low density ({approx_equal}1012 cm-3) gold plasmas having either a monoenergetic beam (EBeam = 2.66, 3.53 and 4.54 keV) or experimentally simulated thermal electron distributions (Te = 2.0, 2.5 and 3.0 keV). These plasmas were created in the Livermore electron beam ion traps EBIT-I and EBIT-II. Line emission and radiative recombination features of Ni to Kr-like gold ions were recorded in the x-ray region with a crystal spectrometer and a photometrically calibrated microcalorimeter. The CSDs in the experimentally simulated thermal plasmas were inferred by fitting the observed 4f{yields}3d and 5f{yields}3d lines with syntheticmore » spectra from the Hebrew University Lawrence Livermore Atomic Code (HULLAC). Additionally, the CSDs in the beam plasmas were inferred both from fitting the line emission and fitting the radiative recombination emission to calculations from the General Relativistic Atomic Structure Program (GRASP). Despite the relatively simple atomic physics in the low density plasma, differences existed between the experimental CSDs and the simulations from several available codes (e.g. RIGEL). Our experimental CSD relied upon accurate electron impact cross sections provided by HULLAC. To determine their reliability, we have experimentally determined the cross sections for several of the n=3{yields}4 and n=3{yields}5 excitations in Ni to Ga-like Au and compared them to distorted wave calculations. Recent Au spectra recorded during experiments at the HELEN laser facility are presented and compared with those from EBIT-I and EB0011IT-.« less

A program to compute the two-step excitation of mesospheric sodium atoms for the Polychromatic Laser Guide Star Project

NASA Astrophysics Data System (ADS)

Bellanger, Véronique; Courcelle, Arnaud; Petit, Alain

2004-09-01

A program to compute the two-step excitation of sodium atoms ( 3S→3P→4D) using the density-matrix formalism is presented. The BEACON program calculates population evolution and the number of photons emitted by fluorescence from the 3P, 4D, 4P, 4S levels. Program summaryTitle of program: BEACON Catalogue identifier:ADSX Program Summary URL:http://cpc.cs.qub.ac.uk/cpc/summaries/ADSX Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions: none Operating systems under which the program has been tested: Win; Unix Programming language used: FORTRAN 77 Memory required to execute with typical data: 1 Mw Number of bits in a word: 32 Number of processors used: 1 (a parallel version of this code is also available and can be obtained on request) Number of lines in distributed program, including test data, etc.: 29 287 Number of bytes in distributed program, including test data, etc.: 830 331 Distribution format: tar.gz CPC Program Library subprograms used: none Nature of physical problem: Resolution of the Bloch equations in the case of the two-step laser excitation of sodium atoms. Method of solution: The program BEACON calculates the evolution of level population versus time using the density-matrix formalism. The number of photons emitted from the 3P, 4D and 4P levels is calculated using the branching ratios and the level lifetimes. Restriction on the complexity of the problem: Since the backscatter emission is calculated after the excitation process, excitation with laser pulse duration longer than the 4D level lifetime cannot be rigorously treated. Particularly, cw laser excitation cannot be calculated with this code. Typical running time:12 h

Post-irradiation examination of uranium 7 wt% molybdenum atomized dispersion fuel

NASA Astrophysics Data System (ADS)

Leenaers, A.; Van den Berghe, S.; Koonen, E.; Jarousse, C.; Huet, F.; Trotabas, M.; Boyard, M.; Guillot, S.; Sannen, L.; Verwerft, M.

2004-10-01

Two low-enriched uranium fuel plates consisting of U-7wt%Mo atomized powder dispersed in an aluminum matrix, have been irradiated in the FUTURE irradiation rig of the BR2 reactor at SCK•CEN. The plates were submitted to a heat flux of maximum 353 W/cm 2 while the surface cladding temperature is kept below 130 °C. After 40 full power days, visual examination and profilometry of the fuel plates revealed an increase of the plate thickness. In view of this observation, the irradiation campaign was prematurely stopped and the fuel plates were retrieved from the reactor, having at their end-of-life a maximum burn-up of 32.8% 235U (6.5% FIMA). The microstructure of one of the fuel plates has been characterized in an extensive post-irradiation campaign. The U(Mo) fuel particles have been found to interact with the Al matrix, resulting in an interaction layer which can be identified as (U,Mo)Al 3 and (U,Mo)Al 4. Based on the composition of the interaction layer it is shown that the observed physical parameters like thickness of the interaction layer between the Al matrix and the U(Mo) fuel particles compare well to the values calculated by the MAIA code, an U(Mo) behavior modeling code developed by the Commissariat à l'énergie atomique (CEA).

Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics.

PubMed

Hafner, Jürgen

2010-09-29

During the last 20 years computer simulations based on a quantum-mechanical description of the interactions between electrons and atomic nuclei have developed an increasingly important impact on materials science, not only in promoting a deeper understanding of the fundamental physical phenomena, but also enabling the computer-assisted design of materials for future technologies. The backbone of atomic-scale computational materials science is density-functional theory (DFT) which allows us to cast the intractable complexity of electron-electron interactions into the form of an effective single-particle equation determined by the exchange-correlation functional. Progress in DFT-based calculations of the properties of materials and of simulations of processes in materials depends on: (1) the development of improved exchange-correlation functionals and advanced post-DFT methods and their implementation in highly efficient computer codes, (2) the development of methods allowing us to bridge the gaps in the temperature, pressure, time and length scales between the ab initio calculations and real-world experiments and (3) the extension of the functionality of these codes, permitting us to treat additional properties and new processes. In this paper we discuss the current status of techniques for performing quantum-based simulations on materials and present some illustrative examples of applications to complex quasiperiodic alloys, cluster-support interactions in microporous acid catalysts and magnetic nanostructures.

Vfold: a web server for RNA structure and folding thermodynamics prediction.

PubMed

Xu, Xiaojun; Zhao, Peinan; Chen, Shi-Jie

2014-01-01

The ever increasing discovery of non-coding RNAs leads to unprecedented demand for the accurate modeling of RNA folding, including the predictions of two-dimensional (base pair) and three-dimensional all-atom structures and folding stabilities. Accurate modeling of RNA structure and stability has far-reaching impact on our understanding of RNA functions in human health and our ability to design RNA-based therapeutic strategies. The Vfold server offers a web interface to predict (a) RNA two-dimensional structure from the nucleotide sequence, (b) three-dimensional structure from the two-dimensional structure and the sequence, and (c) folding thermodynamics (heat capacity melting curve) from the sequence. To predict the two-dimensional structure (base pairs), the server generates an ensemble of structures, including loop structures with the different intra-loop mismatches, and evaluates the free energies using the experimental parameters for the base stacks and the loop entropy parameters given by a coarse-grained RNA folding model (the Vfold model) for the loops. To predict the three-dimensional structure, the server assembles the motif scaffolds using structure templates extracted from the known PDB structures and refines the structure using all-atom energy minimization. The Vfold-based web server provides a user friendly tool for the prediction of RNA structure and stability. The web server and the source codes are freely accessible for public use at "http://rna.physics.missouri.edu".

Atomic and Molecular Physics

NASA Technical Reports Server (NTRS)

Bhatia, Anand K.

2005-01-01

A symposium on atomic and molecular physics was held on November 18, 2005 at Goddard Space Flight Center. There were a number of talks through the day on various topics such as threshold law of ionization, scattering of electrons from atoms and molecules, muonic physics, positron physics, Rydberg states etc. The conference was attended by a number of physicists from all over the world.

A computer code for calculations in the algebraic collective model of the atomic nucleus

NASA Astrophysics Data System (ADS)

Welsh, T. A.; Rowe, D. J.

2016-03-01

A Maple code is presented for algebraic collective model (ACM) calculations. The ACM is an algebraic version of the Bohr model of the atomic nucleus, in which all required matrix elements are derived by exploiting the model's SU(1 , 1) × SO(5) dynamical group. This paper reviews the mathematical formulation of the ACM, and serves as a manual for the code. The code enables a wide range of model Hamiltonians to be analysed. This range includes essentially all Hamiltonians that are rational functions of the model's quadrupole moments qˆM and are at most quadratic in the corresponding conjugate momenta πˆN (- 2 ≤ M , N ≤ 2). The code makes use of expressions for matrix elements derived elsewhere and newly derived matrix elements of the operators [ π ˆ ⊗ q ˆ ⊗ π ˆ ] 0 and [ π ˆ ⊗ π ˆ ] LM. The code is made efficient by use of an analytical expression for the needed SO(5)-reduced matrix elements, and use of SO(5) ⊃ SO(3) Clebsch-Gordan coefficients obtained from precomputed data files provided with the code.

GENERAL VIEW, LOOKING NORTH, OF ATOMIC PHYSICS OBSERVATORY WHICH CONTAINS ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

GENERAL VIEW, LOOKING NORTH, OF ATOMIC PHYSICS OBSERVATORY WHICH CONTAINS THE WHITE DOME STRUCTURE. THE SHED-LIKE STRUCTURE TO THE LEFT IS THE SEARCH-LIGHT BUILDING. - Carnegie Institution of Washington, Department of Terrestrial Magnetism, Atomic Physics Observatory, 5241 Broad Branch Drive Northwest, Washington, District of Columbia, DC

Versatile single-chip event sequencer for atomic physics experiments

NASA Astrophysics Data System (ADS)

Eyler, Edward

2010-03-01

A very inexpensive dsPIC microcontroller with internal 32-bit counters is used to produce a flexible timing signal generator with up to 16 TTL-compatible digital outputs, with a time resolution and accuracy of 50 ns. This time resolution is easily sufficient for event sequencing in typical experiments involving cold atoms or laser spectroscopy. This single-chip device is capable of triggered operation and can also function as a sweeping delay generator. With one additional chip it can also concurrently produce accurately timed analog ramps, and another one-chip addition allows real-time control from an external computer. Compared to an FPGA-based digital pattern generator, this design is slower but simpler and more flexible, and it can be reprogrammed using ordinary `C' code without special knowledge. I will also describe the use of the same microcontroller with additional hardware to implement a digital lock-in amplifier and PID controller for laser locking, including a simple graphics-based control unit. This work is supported in part by the NSF.

Compact Single Site Resolution Cold Atom Experiment for Adiabatic Quantum Computing

DTIC Science & Technology

2016-02-03

goal of our scientific investigation is to demonstrate high fidelity and fast atom-atom entanglement between physically 1. REPORT DATE (DD-MM-YYYY) 4...of our scientific investigation is to demonstrate high fidelity and fast atom-atom entanglement between physically separated and optically addressed...Specifically, we will design and construct a set of compact single atom traps with integrated optics, suitable for heralded entanglement and loophole

STIR-Physics: Cold Atoms and Nanocrystals in Tapered Nanofiber and High-Q Resonator Potentials

DTIC Science & Technology

2016-11-02

STIR- Physics : Cold Atoms and Nanocrystals in Tapered Nanofiber and High-Q Resonator Potentials We worked on a tapered fiber in cold atomic cloud...reviewed journals: Number of Papers published in non peer-reviewed journals: Final Report: STIR- Physics : Cold Atoms and Nanocrystals in Tapered Nanofiber...other than abstracts): Number of Peer-Reviewed Conference Proceeding publications (other than abstracts): Books Number of Manuscripts: 0.00Number of

Current and anticipated uses of thermal hydraulic codes at the Japan Atomic Energy Research Institute

DOE Office of Scientific and Technical Information (OSTI.GOV)

Akimoto, Hajime; Kukita; Ohnuki, Akira

1997-07-01

The Japan Atomic Energy Research Institute (JAERI) is conducting several research programs related to thermal-hydraulic and neutronic behavior of light water reactors (LWRs). These include LWR safety research projects, which are conducted in accordance with the Nuclear Safety Commission`s research plan, and reactor engineering projects for the development of innovative reactor designs or core/fuel designs. Thermal-hydraulic and neutronic codes are used for various purposes including experimental analysis, nuclear power plant (NPP) safety analysis, and design assessment.

A Nonlinear Model for Fuel Atomization in Spray Combustion

NASA Technical Reports Server (NTRS)

Liu, Nan-Suey (Technical Monitor); Ibrahim, Essam A.; Sree, Dave

2003-01-01

Most gas turbine combustion codes rely on ad-hoc statistical assumptions regarding the outcome of fuel atomization processes. The modeling effort proposed in this project is aimed at developing a realistic model to produce accurate predictions of fuel atomization parameters. The model involves application of the nonlinear stability theory to analyze the instability and subsequent disintegration of the liquid fuel sheet that is produced by fuel injection nozzles in gas turbine combustors. The fuel sheet is atomized into a multiplicity of small drops of large surface area to volume ratio to enhance the evaporation rate and combustion performance. The proposed model will effect predictions of fuel sheet atomization parameters such as drop size, velocity, and orientation as well as sheet penetration depth, breakup time and thickness. These parameters are essential for combustion simulation codes to perform a controlled and optimized design of gas turbine fuel injectors. Optimizing fuel injection processes is crucial to improving combustion efficiency and hence reducing fuel consumption and pollutants emissions.

The use of the SRIM code for calculation of radiation damage induced by neutrons

NASA Astrophysics Data System (ADS)

Mohammadi, A.; Hamidi, S.; Asadabad, Mohsen Asadi

2017-12-01

Materials subjected to neutron irradiation will being evolve to structural changes by the displacement cascades initiated by nuclear reaction. This study discusses a methodology to compute primary knock-on atoms or PKAs information that lead to radiation damage. A program AMTRACK has been developed for assessing of the PKAs information. This software determines the specifications of recoil atoms (using PTRAC card of MCNPX code) and also the kinematics of interactions. The deterministic method was used for verification of the results of (MCNPX+AMTRACK). The SRIM (formely TRIM) code is capable to compute neutron radiation damage. The PKAs information was extracted by AMTRACK program, which can be used as an input of SRIM codes for systematic analysis of primary radiation damage. Then the Bushehr Nuclear Power Plant (BNPP) radiation damage on reactor pressure vessel is calculated.

Radiation transport calculations for cosmic radiation.

PubMed

Endo, A; Sato, T

2012-01-01

The radiation environment inside and near spacecraft consists of various components of primary radiation in space and secondary radiation produced by the interaction of the primary radiation with the walls and equipment of the spacecraft. Radiation fields inside astronauts are different from those outside them, because of the body's self-shielding as well as the nuclear fragmentation reactions occurring in the human body. Several computer codes have been developed to simulate the physical processes of the coupled transport of protons, high-charge and high-energy nuclei, and the secondary radiation produced in atomic and nuclear collision processes in matter. These computer codes have been used in various space radiation protection applications: shielding design for spacecraft and planetary habitats, simulation of instrument and detector responses, analysis of absorbed doses and quality factors in organs and tissues, and study of biological effects. This paper focuses on the methods and computer codes used for radiation transport calculations on cosmic radiation, and their application to the analysis of radiation fields inside spacecraft, evaluation of organ doses in the human body, and calculation of dose conversion coefficients using the reference phantoms defined in ICRP Publication 110. Copyright © 2012. Published by Elsevier Ltd.

Influence of Ionization and Beam Quality on Interaction of TW-Peak CO2 Laser with Hydrogen Plasma

DOE Office of Scientific and Technical Information (OSTI.GOV)

Samulyak, Roman

3D numerical simulations of the interaction of a powerful CO2 laser with hydrogen jets demonstrating the role of ionization and laser beam quality are presented. Simulations are performed in support of the plasma wakefield accelerator experiments being conducted at the BNL Accelerator Test Facility (ATF). The CO2 laser at BNL ATF has several potential advantages for laser wakefield acceleration compared to widely used solid-state lasers. SPACE, a parallel relativistic Particle-in-Cell code, developed at SBU and BNL, has been used in these studies. A novelty of the code is its set of efficient atomic physics algorithms that compute ionization and recombinationmore » rates on the grid and transfer them to particles. The primary goal of the initial BNL experiments was to characterize the plasma density by measuring the sidebands in the spectrum of the probe laser. Simulations, that resolve hydrogen ionization and laser spectra, help explain several trends that were observed in the experiments.« less

Finite-beta equilibria for Wendelstein 7-X configurations using the Princeton Iterative Equilibrium Solver code

NASA Astrophysics Data System (ADS)

Arndt, S.; Merkel, P.; Monticello, D. A.; Reiman, A. H.

1999-04-01

Fixed- and free-boundary equilibria for Wendelstein 7-X (W7-X) [W. Lotz et al., Plasma Physics and Controlled Nuclear Fusion Research 1990 (Proc. 13th Int. Conf. Washington, DC, 1990), (International Atomic Energy Agency, Vienna, 1991), Vol. 2, p. 603] configurations are calculated using the Princeton Iterative Equilibrium Solver (PIES) [A. H. Reiman et al., Comput. Phys. Commun., 43, 157 (1986)] to deal with magnetic islands and stochastic regions. Usually, these W7-X configurations require a large number of iterations for PIES convergence. Here, two methods have been successfully tested in an attempt to decrease the number of iterations needed for convergence. First, periodic sequences of different blending parameters are used. Second, the initial guess is vastly improved by using results of the Variational Moments Equilibrium Code (VMEC) [S. P. Hirshmann et al., Phys. Fluids 26, 3553 (1983)]. Use of these two methods have allowed verification of the Hamada condition and tendency of "self-healing" of islands has been observed.

Lasers, Cold Atoms and Atomic Clocks: Realizing the Second Today

NASA Astrophysics Data System (ADS)

Calonico, Davide

2013-09-01

The time is the physical quantity that mankind could measure with the best accuracy, thanks to the properties of the atomic physics, as the present definition of time is based on atomic energy transitions. This short review gives some basic information on the heart of the measurement of time in the contemporary world, i.e. the atomic clocks, and some trends related.

Imaging The Genetic Code of a Virus

NASA Astrophysics Data System (ADS)

Graham, Jenna; Link, Justin

2013-03-01

Atomic Force Microscopy (AFM) has allowed scientists to explore physical characteristics of nano-scale materials. However, the challenges that come with such an investigation are rarely expressed. In this research project a method was developed to image the well-studied DNA of the virus lambda phage. Through testing and integrating several sample preparations described in literature, a quality image of lambda phage DNA can be obtained. In our experiment, we developed a technique using the Veeco Autoprobe CP AFM and mica substrate with an appropriate absorption buffer of HEPES and NiCl2. This presentation will focus on the development of a procedure to image lambda phage DNA at Xavier University. The John A. Hauck Foundation and Xavier University

Isotopic Shift of Atom-Dimer Efimov Resonances in K-Rb Mixtures: Critical Effect of Multichannel Feshbach Physics.

PubMed

Kato, K; Wang, Yujun; Kobayashi, J; Julienne, P S; Inouye, S

2017-04-21

Multichannel Efimov physics is investigated in ultracold heteronuclear admixtures of K and Rb atoms. We observe a shift in the scattering length where the first atom-dimer resonance appears in the ^{41}K-^{87}Rb system relative to the position of the previously observed atom-dimer resonance in the ^{40}K-^{87}Rb system. This shift is well explained by our calculations with a three-body model including van der Waals interactions, and, more importantly, multichannel spinor physics. With only minor differences in the atomic masses of the admixtures, the shift in the atom-dimer resonance positions can be cleanly ascribed to the isolated and overlapping Feshbach resonances in the ^{40}K-^{87}Rb and ^{41}K-^{87}Rb systems, respectively. Our study demonstrates the role of multichannel Feshbach physics in determining Efimov resonances in heteronuclear three-body systems.

Partition-of-unity finite-element method for large scale quantum molecular dynamics on massively parallel computational platforms

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pask, J E; Sukumar, N; Guney, M

2011-02-28

Over the course of the past two decades, quantum mechanical calculations have emerged as a key component of modern materials research. However, the solution of the required quantum mechanical equations is a formidable task and this has severely limited the range of materials systems which can be investigated by such accurate, quantum mechanical means. The current state of the art for large-scale quantum simulations is the planewave (PW) method, as implemented in now ubiquitous VASP, ABINIT, and QBox codes, among many others. However, since the PW method uses a global Fourier basis, with strictly uniform resolution at all points inmore » space, and in which every basis function overlaps every other at every point, it suffers from substantial inefficiencies in calculations involving atoms with localized states, such as first-row and transition-metal atoms, and requires substantial nonlocal communications in parallel implementations, placing critical limits on scalability. In recent years, real-space methods such as finite-differences (FD) and finite-elements (FE) have been developed to address these deficiencies by reformulating the required quantum mechanical equations in a strictly local representation. However, while addressing both resolution and parallel-communications problems, such local real-space approaches have been plagued by one key disadvantage relative to planewaves: excessive degrees of freedom (grid points, basis functions) needed to achieve the required accuracies. And so, despite critical limitations, the PW method remains the standard today. In this work, we show for the first time that this key remaining disadvantage of real-space methods can in fact be overcome: by building known atomic physics into the solution process using modern partition-of-unity (PU) techniques in finite element analysis. Indeed, our results show order-of-magnitude reductions in basis size relative to state-of-the-art planewave based methods. The method developed here is completely general, applicable to any crystal symmetry and to both metals and insulators alike. We have developed and implemented a full self-consistent Kohn-Sham method, including both total energies and forces for molecular dynamics, and developed a full MPI parallel implementation for large-scale calculations. We have applied the method to the gamut of physical systems, from simple insulating systems with light atoms to complex d- and f-electron systems, requiring large numbers of atomic-orbital enrichments. In every case, the new PU FE method attained the required accuracies with substantially fewer degrees of freedom, typically by an order of magnitude or more, than the current state-of-the-art PW method. Finally, our initial MPI implementation has shown excellent parallel scaling of the most time-critical parts of the code up to 1728 processors, with clear indications of what will be required to achieve comparable scaling for the rest. Having shown that the key remaining disadvantage of real-space methods can in fact be overcome, the work has attracted significant attention: with sixteen invited talks, both domestic and international, so far; two papers published and another in preparation; and three new university and/or national laboratory collaborations, securing external funding to pursue a number of related research directions. Having demonstrated the proof of principle, work now centers on the necessary extensions and optimizations required to bring the prototype method and code delivered here to production applications.« less

Underground atom gradiometer array for mass distribution monitoring and advanced geodesy

NASA Astrophysics Data System (ADS)

Canuel, B.

2015-12-01

After more than 20 years of fundamental research, atom interferometers have reached sensitivity and accuracy levels competing with or beating inertial sensors based on different technologies. Atom interferometers offer interesting applications in geophysics (gravimetry, gradiometry, Earth rotation rate measurements), inertial sensing (submarine or aircraft autonomous positioning), metrology (new definition of the kilogram) and fundamental physics (tests of the standard model, tests of general relativity). Atom interferometers already contributed significantly to fundamental physics by, for example, providing stringent constraints on quantum-electrodynamics through measurements of the hyperfine structure constant, testing the Equivalence Principle with cold atoms, or providing new measurements for the Newtonian gravitational constant. Cold atom sensors have moreover been established as key instruments in metrology for the new definition of the kilogram or through international comparisons of gravimeters. The field of atom interferometry (AI) is now entering a new phase where very high sensitivity levels must be demonstrated, in order to enlarge the potential applications outside atomic physics laboratories. These applications range from gravitational wave (GW) detection in the [0.1-10 Hz] frequency band to next generation ground and space-based Earth gravity field studies to precision gyroscopes and accelerometers. The Matter-wave laser Interferometric Gravitation Antenna (MIGA) presented here is a large-scale matter-wave sensor which will open new applications in geoscience and fundamental physics. The MIGA consortium gathers 18 expert French laboratories and companies in atomic physics, metrology, optics, geosciences and gravitational physics, with the aim to build a large-scale underground atom-interferometer instrument by 2018 and operate it till at least 2023. In this paper, we present the main objectives of the project, the status of the construction of the instrument and the motivation for the applications of MIGA in geosciences

Project Physics Text 5, Models of the Atom.

ERIC Educational Resources Information Center

Harvard Univ., Cambridge, MA. Harvard Project Physics.

Basic atomic theories are presented in this fifth unit of the Project Physics text for use by senior high students. Chemical basis of atomic models in the early years of the 18th Century is discussed n connection with Dalton's theory, atomic properties, and periodic tables. The discovery of electrons is described by using cathode rays, Millikan's…

Nuclear Analysis

NASA Technical Reports Server (NTRS)

Clement, J. D.; Kirby, K. D.

1973-01-01

Exploratory calculations were performed for several gas core breeder reactor configurations. The computational method involved the use of the MACH-1 one dimensional diffusion theory code and the THERMOS integral transport theory code for thermal cross sections. Computations were performed to analyze thermal breeder concepts and nonbreeder concepts. Analysis of breeders was restricted to the (U-233)-Th breeding cycle, and computations were performed to examine a range of parameters. These parameters include U-233 to hydrogen atom ratio in the gaseous cavity, carbon to thorium atom ratio in the breeding blanket, cavity size, and blanket size.

Hybrid MPI-OpenMP Parallelism in the ONETEP Linear-Scaling Electronic Structure Code: Application to the Delamination of Cellulose Nanofibrils.

PubMed

Wilkinson, Karl A; Hine, Nicholas D M; Skylaris, Chris-Kriton

2014-11-11

We present a hybrid MPI-OpenMP implementation of Linear-Scaling Density Functional Theory within the ONETEP code. We illustrate its performance on a range of high performance computing (HPC) platforms comprising shared-memory nodes with fast interconnect. Our work has focused on applying OpenMP parallelism to the routines which dominate the computational load, attempting where possible to parallelize different loops from those already parallelized within MPI. This includes 3D FFT box operations, sparse matrix algebra operations, calculation of integrals, and Ewald summation. While the underlying numerical methods are unchanged, these developments represent significant changes to the algorithms used within ONETEP to distribute the workload across CPU cores. The new hybrid code exhibits much-improved strong scaling relative to the MPI-only code and permits calculations with a much higher ratio of cores to atoms. These developments result in a significantly shorter time to solution than was possible using MPI alone and facilitate the application of the ONETEP code to systems larger than previously feasible. We illustrate this with benchmark calculations from an amyloid fibril trimer containing 41,907 atoms. We use the code to study the mechanism of delamination of cellulose nanofibrils when undergoing sonification, a process which is controlled by a large number of interactions that collectively determine the structural properties of the fibrils. Many energy evaluations were needed for these simulations, and as these systems comprise up to 21,276 atoms this would not have been feasible without the developments described here.

Modeling of low-temperature plasmas generated using laser-induced breakdown spectroscopy: the ChemCam diagnostic tool on the Mars Science Laboratory Rover

NASA Astrophysics Data System (ADS)

Colgan, James

2016-05-01

We report on efforts to model the low-temperature plasmas generated using laser-induced breakdown spectroscopy (LIBS). LIBS is a minimally invasive technique that can quickly and efficiently determine the elemental composition of a target and is employed in an extremely wide range of applications due to its ease of use and fast turnaround. In particular, LIBS is the diagnostic tool used by the ChemCam instrument on the Mars Science Laboratory rover Curiosity. In this talk, we report on the use of the Los Alamos plasma modeling code ATOMIC to simulate LIBS plasmas, which are typically at temperatures of order 1 eV and electron densities of order 10 16 - 17 cm-3. At such conditions, these plasmas are usually in local-thermodynamic equilibrium (LTE) and normally contain neutral and singly ionized species only, which then requires that modeling must use accurate atomic structure data for the element under investigation. Since LIBS devices are often employed in a very wide range of applications, it is therefore desirable to have accurate data for most of the elements in the periodic table, ideally including actinides. Here, we discuss some recent applications of our modeling using ATOMIC that have explored the plasma physics aspects of LIBS generated plasmas, and in particular discuss the modeling of a plasma formed from a basalt sample used as a ChemCam standard1. We also highlight some of the more general atomic physics challenges that are encountered when attempting to model low-temperature plasmas. The Los Alamos National Laboratory is operated by Los Alamos National Security, LLC for the National Nuclear Security Administration of the U.S. Department of Energy under Contract No. DE-AC5206NA25396. Work performed in conjunction with D. P. Kilcrease, H. M. Johns, E. J. Judge, J. E. Barefield, R. C. Wiens, S. M. Clegg.

ALCBEAM - Neutral beam formation and propagation code for beam-based plasma diagnostics

NASA Astrophysics Data System (ADS)

Bespamyatnov, I. O.; Rowan, W. L.; Liao, K. T.

2012-03-01

ALCBEAM is a new three-dimensional neutral beam formation and propagation code. It was developed to support the beam-based diagnostics installed on the Alcator C-Mod tokamak. The purpose of the code is to provide reliable estimates of the local beam equilibrium parameters: such as beam energy fractions, density profiles and excitation populations. The code effectively unifies the ion beam formation, extraction and neutralization processes with beam attenuation and excitation in plasma and neutral gas and beam stopping by the beam apertures. This paper describes the physical processes interpreted and utilized by the code, along with exploited computational methods. The description is concluded by an example simulation of beam penetration into plasma of Alcator C-Mod. The code is successfully being used in Alcator C-Mod tokamak and expected to be valuable in the support of beam-based diagnostics in most other tokamak environments. Program summaryProgram title: ALCBEAM Catalogue identifier: AEKU_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKU_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 66 459 No. of bytes in distributed program, including test data, etc.: 7 841 051 Distribution format: tar.gz Programming language: IDL Computer: Workstation, PC Operating system: Linux RAM: 1 GB Classification: 19.2 Nature of problem: Neutral beams are commonly used to heat and/or diagnose high-temperature magnetically-confined laboratory plasmas. An accurate neutral beam characterization is required for beam-based measurements of plasma properties. Beam parameters such as density distribution, energy composition, and atomic excited populations of the beam atoms need to be known. Solution method: A neutral beam is initially formed as an ion beam which is extracted from the ion source by high voltage applied to the extraction and accelerating grids. The current distribution of a single beamlet emitted from a single pore of IOS depends on the shape of the plasma boundary in the emission region. Total beam extracted by IOS is calculated at every point of 3D mesh as sum of all contributions from each grid pore. The code effectively unifies the ion beam formation, extraction and neutralization processes with neutral beam attenuation and excitation in plasma and neutral gas and beam stopping by the beam apertures. Running time: 10 min for a standard run.

Time-dependent Processes in the Sheath Between the Heliospheric Termination Shock and the Heliopause

NASA Astrophysics Data System (ADS)

Pogorelov, N. V.; Borovikov, S. N.; Heerikhuisen, J.; Kim, T. K.; Zank, G. P.

2014-09-01

In this paper, we present the results of our numerical simulation of the solar wind (SW) interaction with the local interstellar medium (LISM). In particular, a solar cycle model based on Ulysses measurements allowed us to estimate the interrelationship between heliospheric asymmetries due to the action of the interstellar magnetic field and the decrease in the solar wind ram pressure. We evaluate the possibility to develop an improved approach to derive SW boundary conditions from interplanetary scintillation data. It is shown that solar cycle affects stability of the heliopause in a way favorable for the interpretation of Voyager 1 “early” penetration into the local interstellar medium. We also show that the heliotail is always a subject of violent Kelvin-Helmholtz instability, which ultimately should make the heliotail indistinguishable from the LISM. Numerical results are obtained with a Multi-Scale Fluid-Kinetic Simulation Suite (MS-FLUKSS), which is a package of numerical codes capable of performing adaptive mesh refinement simulations of complex plasma flows in the presence of discontinuities and charge exchange between ions and neutral atoms. The flow of the ionized component is described with the ideal MHD equations, while the transport of atoms is governed either by the Boltzmann equation or multiple Euler gas dynamics equations. We have enhanced the code with additional physical treatments for the transport of turbulence and acceleration of pickup ions in interplanetary space and at the termination shock.

Contemporary Aspects of Atomic Physics

ERIC Educational Resources Information Center

Knott, R. G. A.

1972-01-01

The approach generally used in writing undergraduate textbooks on Atomic and Nuclear Physics presents this branch as historical in nature. Describes the concepts of astrophysics, plasma physics and spectroscopy as contemporary and intriguing for modern scientists. (PS)

Ignition and combustion characteristics of metallized propellants

NASA Technical Reports Server (NTRS)

Mueller, D. C.; Turns, Stephen R.

1992-01-01

During this reporting period, theoretical work on the secondary atomization process was continued and the experimental apparatus was improved. A one-dimensional model of a rocket combustor, incorporating multiple droplet size classes, slurry combustion, secondary atomization, radiation heat transfer, and two-phase slip between slurry droplets and the gas flow was derived and a computer code was written to implement this model. The STANJAN chemical equilibrium solver was coupled with this code to yield gas temperature, density, and composition as functions of axial location. Preliminary results indicate that the model is performing correctly, given current model assumptions. Radiation heat transfer in the combustion chamber is treated as an optically-thick participating media problem requiring a solution of the radiative transfer equation. A cylindrical P sub 1 approximation was employed to yield an analytical expression for chamber-wall heat flux at each axial location. The code exercised to determine the effects of secondary atomization intensity, defined as the number of secondary drops produced per initial drop, on chamber burnout distance and final Al2O3 agglomerate diameter. These results indicate that only weak secondary atomization is required to significantly reduce these two parameters. Stronger atomization intensities were found to yield decreasing marginal benefits. The experimental apparatus was improved to reduce building vibration effects on the optical system alignment. This was accomplished by mounting the burner and the transmitting/receiving optics on a single frame supported by vibration-isolation legs. Calibration and shakedown tests indicate that vibration problems were eliminated and that the system is performing correctly.

A New Approach to Model Pitch Perception Using Sparse Coding

PubMed Central

Furst, Miriam; Barak, Omri

2017-01-01

Our acoustical environment abounds with repetitive sounds, some of which are related to pitch perception. It is still unknown how the auditory system, in processing these sounds, relates a physical stimulus and its percept. Since, in mammals, all auditory stimuli are conveyed into the nervous system through the auditory nerve (AN) fibers, a model should explain the perception of pitch as a function of this particular input. However, pitch perception is invariant to certain features of the physical stimulus. For example, a missing fundamental stimulus with resolved or unresolved harmonics, or a low and high-level amplitude stimulus with the same spectral content–these all give rise to the same percept of pitch. In contrast, the AN representations for these different stimuli are not invariant to these effects. In fact, due to saturation and non-linearity of both cochlear and inner hair cells responses, these differences are enhanced by the AN fibers. Thus there is a difficulty in explaining how pitch percept arises from the activity of the AN fibers. We introduce a novel approach for extracting pitch cues from the AN population activity for a given arbitrary stimulus. The method is based on a technique known as sparse coding (SC). It is the representation of pitch cues by a few spatiotemporal atoms (templates) from among a large set of possible ones (a dictionary). The amount of activity of each atom is represented by a non-zero coefficient, analogous to an active neuron. Such a technique has been successfully applied to other modalities, particularly vision. The model is composed of a cochlear model, an SC processing unit, and a harmonic sieve. We show that the model copes with different pitch phenomena: extracting resolved and non-resolved harmonics, missing fundamental pitches, stimuli with both high and low amplitudes, iterated rippled noises, and recorded musical instruments. PMID:28099436

A New Approach to Model Pitch Perception Using Sparse Coding.

PubMed

Barzelay, Oded; Furst, Miriam; Barak, Omri

2017-01-01

Our acoustical environment abounds with repetitive sounds, some of which are related to pitch perception. It is still unknown how the auditory system, in processing these sounds, relates a physical stimulus and its percept. Since, in mammals, all auditory stimuli are conveyed into the nervous system through the auditory nerve (AN) fibers, a model should explain the perception of pitch as a function of this particular input. However, pitch perception is invariant to certain features of the physical stimulus. For example, a missing fundamental stimulus with resolved or unresolved harmonics, or a low and high-level amplitude stimulus with the same spectral content-these all give rise to the same percept of pitch. In contrast, the AN representations for these different stimuli are not invariant to these effects. In fact, due to saturation and non-linearity of both cochlear and inner hair cells responses, these differences are enhanced by the AN fibers. Thus there is a difficulty in explaining how pitch percept arises from the activity of the AN fibers. We introduce a novel approach for extracting pitch cues from the AN population activity for a given arbitrary stimulus. The method is based on a technique known as sparse coding (SC). It is the representation of pitch cues by a few spatiotemporal atoms (templates) from among a large set of possible ones (a dictionary). The amount of activity of each atom is represented by a non-zero coefficient, analogous to an active neuron. Such a technique has been successfully applied to other modalities, particularly vision. The model is composed of a cochlear model, an SC processing unit, and a harmonic sieve. We show that the model copes with different pitch phenomena: extracting resolved and non-resolved harmonics, missing fundamental pitches, stimuli with both high and low amplitudes, iterated rippled noises, and recorded musical instruments.

Obituary: Douglas H. Sampson, 1925-2002

NASA Astrophysics Data System (ADS)

Mészáros, Peter; Clark, Robert E. H.; Zhang, Honglin; Fontes, Christopher J.

2003-12-01

Douglas H. Sampson, a renowned theoretical atomic physicist and a professor emeritus of astronomy and astrophysics at The Pennsylvania State University, passed away on 8 December 2002, in State College, Pennsylvania, of a hemorrhagic stroke. He had retired in 1997 after 32 years of service to the University and had maintained an active research program up to the day of his death. Doug, as he was universally known to his friends and colleagues, was born in Devils Lake, North Dakota on 19 May 1925. His parents, Abner and Mabel Sampson, were farmers. He was raised without running water or electricity on a farm, homesteaded by his ancestors in Edmore, North Dakota. He was one of two children in his class at a two-room rural elementary school and graduated as valedictorian from Edmore High School in 1944. No physics classes or advanced mathematics classes were offered in his small high school. In 1956, he was married to Carlyn Grutzner. During Doug Sampson's military service in the United States Army from February 1945 until December 1946, he was selected as a MP (Military Policeman) in the Philippines. His military experience provided him with the opportunity to attend college under the GI Bill. Because he had to work on the family farm, he started college a month later every fall and took exams a month earlier each spring. Nevertheless, Sampson graduated as co-salutatorian from Concordia College, Moorhead, Minnesota in 1951 with a BA degree with majors in physics and mathematics. Afterwards he received his MS and PhD degrees in theoretical physics from Yale University in 1953 and 1956 under the guidance of Henry Margenau. Sampson then became a staff member of the Theoretical Division of the Los Alamos National Laboratory until 1961. While there he performed calculations of fundamental atomic cross sections used in the determination of opacities for radiation transport simulations. The calculation of high quality atomic data would end up being a life long pursuit. During this period he was also a visiting staff member in the Theoretical Division, National Aeronautics and Space Administration. During the interval 1961--1964, he worked at the Valley Forge Space Center of the General Electric Company, where he became leader of the atomic and radiation physics group. While working there, he took advanced courses in relativistic quantum mechanics and field theory at the University of Pennsylvania. He joined the faculty of Penn State in 1965 as an associate professor in the recently created department of astronomy and became a full professor in 1969. During his career at Penn State, he contributed a substantial share toward the unprecedented growth in the intellectual stature of the department. Doug's research at Penn State focused on developing theory and corresponding computer programs for calculating cross sections or rates for various atomic processes in very high-temperature gases, or plasmas, which commonly occur in astrophysics, fusion-energy research, and X-ray lasers. The atomic data for these processes help scientists understand high-temperature plasmas and predict the spectra that emerge from them. His early work primarily involved electron-impact processes for nonrelativistic ions. A goal of this research was to perform large-scale, computer-intensive calculations of the fundamental cross sections, and then fit these results to various functional forms so the data could be obtained quickly and accurately by plasma modelers. Doug had noted that for a hydrogenic ion, the relevant matrix elements used in the calculation of cross sections for excitation, scale with the nuclear charge. He realized that it would be possible to obtain quite accurate cross sections for more complex ions by scaling the hydrogenic results by an effective charge. Furthermore, he worked out angular algebra coupling for complex ions with many bound electrons and included the effects of configuration and intermediate coupling mixing in the target states. In this way, he was able to generate cross sections for iso-electronic sequences with affordable computational time. He applied this method to both electron-impact excitation and ionization. This important work took place when computational power was a small fraction of current standards and it allowed relatively massive amounts of cross section data to be calculated for a variety of ions with application to astrophysics and fusion research. By 1985 Doug turned his attention to treating the electron-ion collision problem in a fully relativistic manner, in support of X-ray laser research. He and his research group developed an approach and associated computer programs, including an atomic structure program and electron-impact excitation and ionization programs that were based on solving the Dirac equation. His efforts were also devoted to making the computer codes very efficient so they could rapidly produce large amounts of data. At this time supercomputers were becoming more accessible, which provided much-needed computer power for a fully relativistic treatment of heavier elements. However, a brute force approach was still not feasible and Doug was able to apply a number of numerical procedures that greatly reduced the required computing time while preserving the accuracy of the calculations. This sustained effort (spanning about 17 years) resulted in a suite of robust codes that can be used to determine fundamental atomic cross sections or rates for a wide variety of plasma modeling applications. In addition, Sampson applied the fitting procedures to vast quantities of these relativistic data, making them readily available to a broad audience of researchers. Both of these non-relativistic and fully relativistic approaches, along with the associated computer codes, are currently in use at the Los Alamos National Laboratory, Lawrence Livermore National Laboratory and the Naval Research Laboratory to model the high-temperature plasmas produced there. Although his major efforts were directed toward the rapid production of large amounts of atomic data, Doug had always been a serious researcher, verifying the calculations against experimental data whenever possible. In the course of his work Doug guided a number of PhD students through the Astronomy and Astrophysics Department and the Physics Department. He was always available for discussions of all aspects of the work and willing to listen to his students. A lasting legacy of his work was the care he took in ensuring the accuracy of each step, down to careful reading of the gallery proofs from the journals. He emphasized that even if one had the best theory, but made an error in computer coding, or in producing a table, the resulting incorrect data were of no value. This emphasis on accuracy and faithful reproduction of the theory in the application to a plasma modeling calculation has served his students well. At least three of these students went on to work on data applications at Los Alamos National Laboratory, continuing the tradition of careful application of atomic theory to plasma modeling. Doug was an active graduate and undergraduate teacher, developing a number of upper-level courses in astrophysics, and serving as chairman or member of many departmental and university committees. Undergraduate students invariably commented on his accessibility, patience and human warmth. Sampson presented papers and seminars at numerous conferences and institutions in the United States and abroad, and authored or coauthored over 110 research papers in refereed journals. He was also the author of a book, "Radiative Contributions to Energy and Momentum Transport in a Gas", published by Wiley-Interscience. He consulted with Gulf General Atomic Incorporated; Systems, Science, and Software; the Los Alamos National Laboratory; and the Lawrence Livermore National Laboratory. He was a Fellow of the American Physical Society, and a member of the American Astronomical Society and the International Astronomical Union. He spent his last sabbatical leave before his retirement at The Mathematical Institute, University of Oxford. At the time of his death he was working on a manuscript for Physics Reports, summarizing his research in relativistic atomic theory. Doug had an unobtrusive but keen sense of humor, as well as a positive outlook on life, and remained physically active throughout his life. His colleagues will remember him for his willingness to listen and to help, as well as for his strong sense of pioneer values and humanity. His hobbies included the study of American history and the history of Western Civilization. He is survived by his wife Carlyn, their four children and ten grandchildren.

Physics Division progress report for period ending September 30, 1983

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1983-12-01

Research and development activities are summarized in the following areas: Holifield Heavy Ion Research Facility, nuclear physics, the UNISOR program, accelerator-based atomic physics, theoretical physics, nuclear science applications, atomic physics and plasma diagnostics for fusion program, high-energy physics, the nuclear data project, and the relativistic heavy-ion collider study. Publications and papers presented are listed. (WHK)

29 CFR 1910.144 - Safety color code for marking physical hazards.

Code of Federal Regulations, 2010 CFR

2010-07-01

... 29 Labor 5 2010-07-01 2010-07-01 false Safety color code for marking physical hazards. 1910.144... § 1910.144 Safety color code for marking physical hazards. (a) Color identification—(1) Red. Red shall be... basic color for designating caution and for marking physical hazards such as: Striking against...

The Mystery Behind the Code: Differentiated Instruction with Quick Response Codes in Secondary Physical Education

ERIC Educational Resources Information Center

Adkins, Megan; Wajciechowski, Misti R.; Scantling, Ed

2013-01-01

Quick response codes, better known as QR codes, are small barcodes scanned to receive information about a specific topic. This article explains QR code technology and the utility of QR codes in the delivery of physical education instruction. Consideration is given to how QR codes can be used to accommodate learners of varying ability levels as…

CORESAFE: A Formal Approach against Code Replacement Attacks on Cyber Physical Systems

DTIC Science & Technology

2018-04-19

AFRL-AFOSR-JP-TR-2018-0035 CORESAFE:A Formal Approach against Code Replacement Attacks on Cyber Physical Systems Sandeep Shukla INDIAN INSTITUTE OF...Formal Approach against Code Replacement Attacks on Cyber Physical Systems 5a.  CONTRACT NUMBER 5b.  GRANT NUMBER FA2386-16-1-4099 5c.  PROGRAM ELEMENT...Institute of Technology Kanpur India Final Report for AOARD Grant “CORESAFE: A Formal Approach against Code Replacement Attacks on Cyber Physical

In Situ Three-Dimensional Reciprocal-Space Mapping of Diffuse Scattering Intensity Distribution and Data Analysis for Precursor Phenomenon in Shape-Memory Alloy

NASA Astrophysics Data System (ADS)

Cheng, Tian-Le; Ma, Fengde D.; Zhou, Jie E.; Jennings, Guy; Ren, Yang; Jin, Yongmei M.; Wang, Yu U.

2012-01-01

Diffuse scattering contains rich information on various structural disorders, thus providing a useful means to study the nanoscale structural deviations from the average crystal structures determined by Bragg peak analysis. Extraction of maximal information from diffuse scattering requires concerted efforts in high-quality three-dimensional (3D) data measurement, quantitative data analysis and visualization, theoretical interpretation, and computer simulations. Such an endeavor is undertaken to study the correlated dynamic atomic position fluctuations caused by thermal vibrations (phonons) in precursor state of shape-memory alloys. High-quality 3D diffuse scattering intensity data around representative Bragg peaks are collected by using in situ high-energy synchrotron x-ray diffraction and two-dimensional digital x-ray detector (image plate). Computational algorithms and codes are developed to construct the 3D reciprocal-space map of diffuse scattering intensity distribution from the measured data, which are further visualized and quantitatively analyzed to reveal in situ physical behaviors. Diffuse scattering intensity distribution is explicitly formulated in terms of atomic position fluctuations to interpret the experimental observations and identify the most relevant physical mechanisms, which help set up reduced structural models with minimal parameters to be efficiently determined by computer simulations. Such combined procedures are demonstrated by a study of phonon softening phenomenon in precursor state and premartensitic transformation of Ni-Mn-Ga shape-memory alloy.

Ab initio MD simulations of Mg2SiO4 liquid at high pressures and temperatures relevant to the Earth's mantle

NASA Astrophysics Data System (ADS)

Martin, G. B.; Kirtman, B.; Spera, F. J.

2010-12-01

Computational studies implementing Density Functional Theory (DFT) methods have become very popular in the Materials Sciences in recent years. DFT codes are now used routinely to simulate properties of geomaterials—mainly silicates and geochemically important metals such as Fe. These materials are ubiquitous in the Earth’s mantle and core and in terrestrial exoplanets. Because of computational limitations, most First Principles Molecular Dynamics (FPMD) calculations are done on systems of only 100 atoms for a few picoseconds. While this approach can be useful for calculating physical quantities related to crystal structure, vibrational frequency, and other lattice-scale properties (especially in crystals), it would be useful to be able to compute larger systems especially for extracting transport properties and coordination statistics. Previous studies have used codes such as VASP where CPU time increases as N2, making calculations on systems of more than 100 atoms computationally very taxing. SIESTA (Soler, et al. 2002) is a an order-N (linear-scaling) DFT code that enables electronic structure and MD computations on larger systems (N 1000) by making approximations such as localized numerical orbitals. Here we test the applicability of SIESTA to simulate geosilicates in the liquid and glass state. We have used SIESTA for MD simulations of liquid Mg2SiO4 at various state points pertinent to the Earth’s mantle and congruous with those calculated in a previous DFT study using the VASP code (DeKoker, et al. 2008). The core electronic wave functions of Mg, Si, and O were approximated using pseudopotentials with a core cutoff radius of 1.38, 1.0, and 0.61 Angstroms respectively. The Ceperly-Alder parameterization of the Local Density Approximation (LDA) was used as the exchange-correlation functional. Known systematic overbinding of LDA was corrected with the addition of a pressure term, P 1.6 GPa, which is the pressure calculated by SIESTA at the experimental zero-pressure volume of forsterite under static conditions (Stixrude and Lithgow-Bertollini 2005). Results are reported here that show SIESTA calculations of T and P on densities in the range of 2.7 - 5.0 g/cc of liquid Mg2SiO4 are similar to the VASP calculations of DeKoker et al. (2008), which used the same functional. This opens the possibility of conducting fast /emph{ab initio} MD simulations of geomaterials with a hundreds of atoms.

NASA GSFC Science Symposium on Atomic and Molecular Physics

NASA Technical Reports Server (NTRS)

Bhatia, Anand K. (Editor)

2007-01-01

This document is the proceedings of a conference on atomic and molecular physics in honor of the retirements of Dr. Aaron Temkin and Dr. Richard Drachman. The conference contained discussions on electron, positron, atomic, and positronium physics, as well as a discussion on muon catalyzed fusion. This proceedings document also contains photographs taken at the symposium, as well as speeches and a short biography made in tribute to the retirees.

SPECIES - EVALUATING THERMODYNAMIC PROPERTIES, TRANSPORT PROPERTIES & EQUILIBRIUM CONSTANTS OF AN 11-SPECIES AIR MODEL

NASA Technical Reports Server (NTRS)

Thompson, R. A.

1994-01-01

Accurate numerical prediction of high-temperature, chemically reacting flowfields requires a knowledge of the physical properties and reaction kinetics for the species involved in the reacting gas mixture. Assuming an 11-species air model at temperatures below 30,000 degrees Kelvin, SPECIES (Computer Codes for the Evaluation of Thermodynamic Properties, Transport Properties, and Equilibrium Constants of an 11-Species Air Model) computes values for the species thermodynamic and transport properties, diffusion coefficients and collision cross sections for any combination of the eleven species, and reaction rates for the twenty reactions normally occurring. The species represented in the model are diatomic nitrogen, diatomic oxygen, atomic nitrogen, atomic oxygen, nitric oxide, ionized nitric oxide, the free electron, ionized atomic nitrogen, ionized atomic oxygen, ionized diatomic nitrogen, and ionized diatomic oxygen. Sixteen subroutines compute the following properties for both a single species, interaction pair, or reaction, and an array of all species, pairs, or reactions: species specific heat and static enthalpy, species viscosity, species frozen thermal conductivity, diffusion coefficient, collision cross section (OMEGA 1,1), collision cross section (OMEGA 2,2), collision cross section ratio, and equilibrium constant. The program uses least squares polynomial curve-fits of the most accurate data believed available to provide the requested values more quickly than is possible with table look-up methods. The subroutines for computing transport coefficients and collision cross sections use additional code to correct for any electron pressure when working with ionic species. SPECIES was developed on a SUN 3/280 computer running the SunOS 3.5 operating system. It is written in standard FORTRAN 77 for use on any machine, and requires roughly 92K memory. The standard distribution medium for SPECIES is a 5.25 inch 360K MS-DOS format diskette. The contents of the diskettes are compressed using the PKWARE archiving tools. The utility to unarchive the files, PKUNZIP.EXE, is included. This program was last updated in 1991. SUN and SunOS are registered trademarks of Sun Microsystems, Inc.

Improving atomic displacement and replacement calculations with physically realistic damage models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nordlund, Kai; Zinkle, Steven J.; Sand, Andrea E.

Atomic collision processes are fundamental to numerous advanced materials technologies such as electron microscopy, semiconductor processing and nuclear power generation. Extensive experimental and computer simulation studies over the past several decades provide the physical basis for understanding the atomic-scale processes occurring during primary displacement events. The current international standard for quantifying this energetic particle damage, the Norgett-Robinson-Torrens displacements per atom (NRT-dpa) model, has nowadays several well-known limitations. In particular, the number of radiation defects produced in energetic cascades in metals is only ~1/3 the NRT-dpa prediction, while the number of atoms involved in atomic mixing is about a factor ofmore » 30 larger than the dpa value. Here we propose two new complementary displacement production estimators (athermal recombination corrected dpa, arc-dpa) and atomic mixing (replacements per atom, rpa) functions that extend the NRT-dpa by providing more physically realistic descriptions of primary defect creation in materials and may become additional standard measures for radiation damage quantification.« less

Improving atomic displacement and replacement calculations with physically realistic damage models

DOE PAGES

Nordlund, Kai; Zinkle, Steven J.; Sand, Andrea E.; ...

2018-03-14

Atomic collision processes are fundamental to numerous advanced materials technologies such as electron microscopy, semiconductor processing and nuclear power generation. Extensive experimental and computer simulation studies over the past several decades provide the physical basis for understanding the atomic-scale processes occurring during primary displacement events. The current international standard for quantifying this energetic particle damage, the Norgett-Robinson-Torrens displacements per atom (NRT-dpa) model, has nowadays several well-known limitations. In particular, the number of radiation defects produced in energetic cascades in metals is only ~1/3 the NRT-dpa prediction, while the number of atoms involved in atomic mixing is about a factor ofmore » 30 larger than the dpa value. Here we propose two new complementary displacement production estimators (athermal recombination corrected dpa, arc-dpa) and atomic mixing (replacements per atom, rpa) functions that extend the NRT-dpa by providing more physically realistic descriptions of primary defect creation in materials and may become additional standard measures for radiation damage quantification.« less

Improving atomic displacement and replacement calculations with physically realistic damage models.

PubMed

Nordlund, Kai; Zinkle, Steven J; Sand, Andrea E; Granberg, Fredric; Averback, Robert S; Stoller, Roger; Suzudo, Tomoaki; Malerba, Lorenzo; Banhart, Florian; Weber, William J; Willaime, Francois; Dudarev, Sergei L; Simeone, David

2018-03-14

Atomic collision processes are fundamental to numerous advanced materials technologies such as electron microscopy, semiconductor processing and nuclear power generation. Extensive experimental and computer simulation studies over the past several decades provide the physical basis for understanding the atomic-scale processes occurring during primary displacement events. The current international standard for quantifying this energetic particle damage, the Norgett-Robinson-Torrens displacements per atom (NRT-dpa) model, has nowadays several well-known limitations. In particular, the number of radiation defects produced in energetic cascades in metals is only ~1/3 the NRT-dpa prediction, while the number of atoms involved in atomic mixing is about a factor of 30 larger than the dpa value. Here we propose two new complementary displacement production estimators (athermal recombination corrected dpa, arc-dpa) and atomic mixing (replacements per atom, rpa) functions that extend the NRT-dpa by providing more physically realistic descriptions of primary defect creation in materials and may become additional standard measures for radiation damage quantification.

Atomic-scale Modeling of the Structure and Dynamics of Dislocations in Complex Alloys at High Temperatures

NASA Technical Reports Server (NTRS)

Daw, Murray S.; Mills, Michael J.

2003-01-01

We report on the progress made during the first year of the project. Most of the progress at this point has been on the theoretical and computational side. Here are the highlights: (1) A new code, tailored for high-end desktop computing, now combines modern Accelerated Dynamics (AD) with the well-tested Embedded Atom Method (EAM); (2) The new Accelerated Dynamics allows the study of relatively slow, thermally-activated processes, such as diffusion, which are much too slow for traditional Molecular Dynamics; (3) We have benchmarked the new AD code on a rather simple and well-known process: vacancy diffusion in copper; and (4) We have begun application of the AD code to the diffusion of vacancies in ordered intermetallics.

Surface 3D nanostructuring by tightly focused laser pulse: simulations by Lagrangian code and molecular dynamics

NASA Astrophysics Data System (ADS)

Inogamov, Nail A.; Zhakhovsky, Vasily V.

2016-02-01

There are many important applications in which the ultrashort diffraction-limited and therefore tightly focused laser pulses irradiates metal films mounted on dielectric substrate. Here we present the detailed picture of laser peeling and 3D structure formation of the thin (relative to a depth of a heat affected zone in the bulk targets) gold films on glass substrate. The underlying physics of such diffraction-limited laser peeling was not well understood previously. Our approach is based on a physical model which takes into consideration the new calculations of the two-temperature (2T) equation of state (2T EoS) and the two-temperature transport coefficients together with the coupling parameter between electron and ion subsystems. The usage of the 2T EoS and the kinetic coefficients is required because absorption of an ultrashort pulse with duration of 10-1000 fs excites electron subsystem of metal and transfers substance into the 2T state with hot electrons (typical electron temperatures 1-3 eV) and much colder ions. It is shown that formation of submicrometer-sized 3D structures is a result of the electron-ion energy transfer, melting, and delamination of film from substrate under combined action of electron and ion pressures, capillary deceleration of the delaminated liquid metal or semiconductor, and ultrafast freezing of molten material. We found that the freezing is going in non-equilibrium regime with strongly overcooled liquid phase. In this case the Stefan approximation is non-applicable because the solidification front speed is limited by the diffusion rate of atoms in the molten material. To solve the problem we have developed the 2T Lagrangian code including all this reach physics in. We also used the high-performance combined Monte- Carlo and molecular dynamics code for simulation of surface 3D nanostructuring at later times after completion of electron-ion relaxation.

X-Ray, EUV, UV and Optical Emissivities of Astrophysical Plasmas

NASA Technical Reports Server (NTRS)

Raymond, John C.; West, Donald (Technical Monitor)

2000-01-01

This grant primarily covered the development of the thermal X-ray emission model code called APEC, which is meant to replace the Raymond and Smith (1977) code. The new code contains far more spectral lines and a great deal of updated atomic data. The code is now available (http://hea-www.harvard.edu/APEC), though new atomic data is still being added, particularly at longer wavelengths. While initial development of the code was funded by this grant, current work is carried on by N. Brickhouse, R. Smith and D. Liedahl under separate funding. Over the last five years, the grant has provided salary support for N. Brickhouse, R. Smith, a summer student (L. McAllister), an SAO predoctoral fellow (A. Vasquez), and visits by T. Kallman, D. Liedahl, P. Ghavamian, J.M. Laming, J. Li, P. Okeke, and M. Martos. In addition to the code development, the grant supported investigations into X-ray and UV spectral diagnostics as applied to shock waves in the ISM, accreting black holes and white dwarfs, and stellar coronae. Many of these efforts are continuing. Closely related work on the shock waves and coronal mass ejections in the solar corona has grown out of the efforts supported by the grant.

Remote state preparation through hyperentangled atomic states

NASA Astrophysics Data System (ADS)

Nawaz, Mehwish; ul-Islam, Rameez-; Ikram, Manzoor

2018-04-01

Hyperentangled states have enhanced channel capacity in quantum processing and have yielded` evident increased communication speed in quantum informatics as a consequence of excessively high information content coded over each quantum entity. In the present article, we intend to demonstrate this fact by utilizing atomic states simultaneously entangled both in internal as well as external degrees of freedom, i.e. the de Broglie motion for remote state preparation (RSP). The results clearly demonstrate that we can efficiently communicate two bit information while manipulating only a single quantum subsystem. The states are prepared and manipulated using atomic Bragg diffraction as well as Ramsey interferometry, both of which are now considered as standard, state of the art tools based on cavity quantum electrodynamics. Since atomic Bragg diffraction is a large interaction time regime and produces spatially well separated, decoherence resistant outputs, the schematics presented here for the RSP offer important perspectives on efficient detection as well as unambiguous information coding and readout. The article summarizes the experimental feasibility of the proposal, culminating with a brief discussion.

A model describing intra-granular fission gas behaviour in oxide fuel for advanced engineering tools

NASA Astrophysics Data System (ADS)

Pizzocri, D.; Pastore, G.; Barani, T.; Magni, A.; Luzzi, L.; Van Uffelen, P.; Pitts, S. A.; Alfonsi, A.; Hales, J. D.

2018-04-01

The description of intra-granular fission gas behaviour is a fundamental part of any model for the prediction of fission gas release and swelling in nuclear fuel. In this work we present a model describing the evolution of intra-granular fission gas bubbles in terms of bubble number density and average size, coupled to gas release to grain boundaries. The model considers the fundamental processes of single gas atom diffusion, gas bubble nucleation, re-solution and gas atom trapping at bubbles. The model is derived from a detailed cluster dynamics formulation, yet it consists of only three differential equations in its final form; hence, it can be efficiently applied in engineering fuel performance codes while retaining a physical basis. We discuss improvements relative to previous single-size models for intra-granular bubble evolution. We validate the model against experimental data, both in terms of bubble number density and average bubble radius. Lastly, we perform an uncertainty and sensitivity analysis by propagating the uncertainties in the parameters to model results.

The Validity of 21 cm Spin Temperature as a Kinetic Temperature Indicator in Atomic and Molecular Gas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shaw, Gargi; Ferland, G. J.; Hubeny, I., E-mail: gargishaw@gmail.com, E-mail: gary@uky.edu, E-mail: hubeny@as.arizona.edu

The gas kinetic temperature ( T {sub K} ) of various interstellar environments is often inferred from observations that can deduce level populations of atoms, ions, or molecules using spectral line observations; H i 21 cm is perhaps the most widely used, and has a long history. Usually the H i 21 cm line is assumed to be in thermal equilibrium and the populations are given by the Boltzmann distribution. A variety of processes, many involving Ly α , can affect the 21 cm line. Here we show how this is treated in the spectral simulation code Cloudy, and presentmore » numerical simulations of environments where this temperature indicator is used, with a detailed treatment of the physical processes that determine level populations within H{sup 0}. We discuss situations where this temperature indicator traces T {sub K}, cases where it fails, as well as the effects of Ly α pumping on the 21 cm spin temperature. We also show that the Ly α excitation temperature rarely traces the gas kinetic temperature.« less

Project Physics Tests 5, Models of the Atom.

ERIC Educational Resources Information Center

Harvard Univ., Cambridge, MA. Harvard Project Physics.

Test items relating to Project Physics Unit 5 are presented in this booklet. Included are 70 multiple-choice and 23 problem-and-essay questions. Concepts of atomic model are examined on aspects of relativistic corrections, electron emission, photoelectric effects, Compton effect, quantum theories, electrolysis experiments, atomic number and mass,…

Stellar and laboratory XUV/EUV line ratios in Fe XVIII and Fe XIX

DOE Office of Scientific and Technical Information (OSTI.GOV)

Traebert, E.; Beiersdorfer, P.; Clementson, J.

2012-05-25

A so-called XUV excess has been suspected with the relative fluxes of Fe XVIII and Fe XIX lines observed in the XUV and EUV ranges of the spectrum of the star Capella as observed by the Chandra spacecraft, even after correction for interstellar absorption. This excess becomes apparent in the comparison of the observations with simulations of stellar spectra obtained using collisional-radiative models that employ, for example, the Atomic Plasma Emission Code (APEC) or the Flexible Atomic Code (FAC). We have addressed this problem by laboratory studies using the Livermore electron beam ion trap (EBIT).

FTP-Server for exchange, interpretation, and database-search of ion mobility spectra, literature, preprints and software

NASA Technical Reports Server (NTRS)

Baumbach, J. I.; Vonirmer, A.

1995-01-01

To assist current discussion in the field of ion mobility spectrometry, at the Institut fur Spectrochemie und angewandte Spektroskopie, Dortmund, start with 4th of December, 1994 work of an FTP-Server, available for all research groups at univerisities, institutes and research worker in industry. We support the exchange, interpretation, and database-search of ion mobility spectra through data format JCAMP-DS (Joint Committee on Atomic and Molecular Physical Data) as well as literature retrieval, pre-print, notice, and discussion board. We describe in general lines the entrance conditions, local addresses, and main code words. For further details, a monthly news report will be prepared for all common users. Internet email address for subscribing is included in document.

Mesoscopic coherence in light scattering from cold, optically dense and disordered atomic systems

NASA Astrophysics Data System (ADS)

Kupriyanov, D. V.; Sokolov, I. M.; Havey, M. D.

2017-02-01

Coherent effects manifested in light scattering from cold, optically dense and disordered atomic systems are reviewed from a primarily theoretical point of view. Development of the basic theoretical tools is then elaborated through several physical atomic physics based processes which have been at least partly explored experimentally. These include illustrations drawn from the coherent backscattering effect, random lasing in atomic gases, quantum memories and light-atoms interface assisted by the light trapping mechanism. Current understanding and challenges associated with the transition to high atomic densities and cooperativity in the scattering process are also discussed in some detail.

V. S. Lebedev and I. L. Beigman, Physics of Highly Excited Atoms and Ions

NASA Astrophysics Data System (ADS)

Mewe, R.

1999-07-01

This book contains a comprehensive description of the basic principles of the theoretical spectroscopy and experimental spectroscopic diagnostics of Rydberg atoms and ions, i.e., atoms in highly excited states with a very large principal quantum number (n≫1). Rydberg atoms are characterized by a number of peculiar physical properties as compared to atoms in the ground or a low excited state. They have a very small ionization potential (∝1/n2), the highly excited electron has a small orbital velocity (∝1/n), the radius (∝n2) is very large, the excited electron has a long orbital period (∝n3), and the radiation lifetime is very long (∝n3-5). At the same time the R. atom is very sensitive to perturbations from external fields in collisions with charged and neutral targets. In recent years, R. atoms have been observed in laboratory and cosmic conditions for n up to ˜1000, which means that the size amounts to about 0.1 mm, ˜106 times that of an atom in the ground state. The scope of this monograph is to familiarize the reader with today's approaches and methods for describing isolated R. atoms and ions, radiative transitions between highly excited states, and photoionization and photorecombination processes. The authors present a number of efficient methods for describing the structure and properties of R. atoms and calculating processes of collisions with neutral and charged particles as well as spectral-line broadening and shift of Rydberg atomic series in gases, cool and hot plasmas in laboratories and in astrophysical sources. Particular attention is paid to a comparison of theoretical results with available experimental data. The book contains 9 chapters. Chapter 1 gives an introduction to the basic properties of R. atoms (ions), Chapter 2 is devoted to an account of general methods describing an isolated Rydberg atom. Chapter 3 is focussed on the recent achievements in calculations of form factors and dipole matrix elements of different types of bound-bound and bound-free radiative transitions. Chapter 4 concentrates on the formulation of basic theoretical methods and physical approaches to collisions involving R. atoms. Chapters 5 to 8 contain a systematic description of major directions and modern techniques in the collision theory of R. atoms and ions with atoms, molecules, electrons, and ions. Finally, Chapter 9 deals with the spectral-line broadening and shift of R. atomic series induced by collisions with neutral and charged particles. A subject index of four pages and 250 references are given. This monograph will be a basic tool and reference for all scientists working in the fields of plasma physics, spectroscopy, physics of electronic and atomic collisions, as well as astrophysics, radio astronomy, and space physics.

PREFACE: 8th Asian International Seminar on Atomic and Molecular Physics (AISAMP)

NASA Astrophysics Data System (ADS)

Williams, Jim F.; Buckman, Steve; Bieske, Evan J.

2009-09-01

These proceedings arose from the 8th Asian International Seminar on Atomic and Molecular Physics (AISAMP) which was held at the University of Western Australia 24-28 November 2008. The history of AISAMP (Takayanagi and Matsuzawa 2002) recognizes its origin from the Japan-China meeting of 1985, and the first use of the name 'The First Asian International Seminar on Atomic and Molecular Physics (AISAMP)' in 1992. The initial attendees, Japan and China, were joined subsequently by scientists from Korea, Taiwan, India, Australia and recently by Malaysia, Thailand, Vietnam, Turkey Iran, UK and USA. The main purpose of the biennial AISAMP series is to create a wide forum for exchanging ideas and information among atomic and molecular scientists and to promote international collaboration. The scope of the AISAMP8 meeting included pure, strategic and applied research involving atomic and molecular structure and processes in all forms of matter and antimatter. For 2008 the AISAMP conference incorporated the Australian Atomic and Molecular Physics and Quantum Chemistry meeting. The topics for AISAMP8 embraced themes from earlier AISAMP meetings and reflected new interests, in atomic and molecular structures, spectroscopy and collisions; atomic and molecular physics with laser or synchrotron radiation; quantum information processing using atoms and molecules; atoms and molecules in surface physics, nanotechnology, biophysics, atmospheric physics and other interdisciplinary studies. The implementation of the AISAMP themes, as well as the international representation of research interests, is indicated both in the contents list of these published manuscripts as well as in the program for the meeting. Altogether, 184 presentations were made at the 8th AISAMP, including Invited Talks and Contributed Poster Presentations, of which 60 appear in the present Proceedings after review by expert referees in accordance with the usual practice of Journal of Physics: Conference Series of the Institute of Physics. The support from the IOPCS staff made this publication possible. The 8th AISAMP was sponsored primarily by the University of Western Australia and Curtin University of Technology, both in Perth, Western Australia, and by Journal of Physics: Conference Series. Support was also received from the International Council of Science, ICSU. Guidance and active participation from colleagues, particularly from the University of Western Australia, and Curtin University, and from the Australian National University and Melbourne University were sources of strength for the actual organization of the conference. Dr Elena Semidelova receives special thanks for her organizing abilities. We hope that this issue of Journal of Physics: Conference Series will be referenced widely and that it will strengthen ties between all scientists and their countries. Evan Bieske, Stephen Buckman and Jim F Williams Guest Editors

Faculty Member for Research in an Undergraduate Institution Prize Talk: Research and Teaching through high-precision spectroscopy of heavy atoms

NASA Astrophysics Data System (ADS)

Majumder, Tiku

2017-04-01

In recent decades, substantial experimental effort has centered on heavy (high-Z) atomic and molecular systems for atomic-physics-based tests of standard model physics, through (for example) measurements of atomic parity nonconservation and searches for permanent electric dipole moments. In all of this work, a crucial role is played by atomic theorists, whose accurate wave function calculations are essential in connecting experimental observables to tests of relevant fundamental physics parameters. At Williams College, with essential contributions from dozens of undergraduate students, we have pursued a series of precise atomic structure measurements in heavy metal atoms such as thallium, indium, and lead. These include measurements of hyperfine structure, transition amplitudes, and atomic polarizability. This work, involving diode lasers, heated vapor cells, and an atomic beam apparatus, has both tested the accuracy and helped guide the refinement of new atomic theory calculations. I will discuss a number of our recent experimental results, emphasizing the role played by students and the opportunities that have been afforded for research-training in this undergraduate environment. Work supported by Research Corporation, the NIST Precision Measurement Grants program, and the National Science Foundation.

Multimillion Atom Reactive Simulations of Nanostructured Energetic Materials

DTIC Science & Technology

2007-08-01

code) 2007 Reprint Aug 2006-Aug 2007 Multimillion Atom Reactive Simulations of Nanostructured Energetic Materials W911NF-04-1-0178 sub 2781-USC-DOA...Priya Vashishta 213 821 2663 Reset Multimillion Atom Reactive Simulations of Nanostructured Energetic Materials Priya Vashishta,∗ Rajiv K. Kalia...function of the particle velocity that drives the shock [18]. The MD and experimental data agree very well. Furthermore, the simulation shows a sudden

Coupled-cluster based R-matrix codes (CCRM): Recent developments

NASA Astrophysics Data System (ADS)

Sur, Chiranjib; Pradhan, Anil K.

2008-05-01

We report the ongoing development of the new coupled-cluster R-matrix codes (CCRM) for treating electron-ion scattering and radiative processes within the framework of the relativistic coupled-cluster method (RCC), interfaced with the standard R-matrix methodology. The RCC method is size consistent and in principle equivalent to an all-order many-body perturbation theory. The RCC method is one of the most accurate many-body theories, and has been applied for several systems. This project should enable the study of electron-interactions with heavy atoms/ions, utilizing not only high speed computing platforms but also improved theoretical description of the relativistic and correlation effects for the target atoms/ions as treated extensively within the RCC method. Here we present a comprehensive outline of the newly developed theoretical method and a schematic representation of the new suite of CCRM codes. We begin with the flowchart and description of various stages involved in this development. We retain the notations and nomenclature of different stages as analogous to the standard R-matrix codes.

Continuum Absorption Coefficient of Atoms and Ions

NASA Technical Reports Server (NTRS)

Armaly, B. F.

1979-01-01

The rate of heat transfer to the heat shield of a Jupiter probe has been estimated to be one order of magnitude higher than any previously experienced in an outer space exploration program. More than one-third of this heat load is due to an emission of continuum radiation from atoms and ions. The existing computer code for calculating the continuum contribution to the total load utilizes a modified version of Biberman's approximate method. The continuum radiation absorption cross sections of a C - H - O - N ablation system were examined in detail. The present computer code was evaluated and updated by being compared with available exact and approximate calculations and correlations of experimental data. A detailed calculation procedure, which can be applied to other atomic species, is presented. The approximate correlations can be made to agree with the available exact and experimental data.

Quality Scalability Aware Watermarking for Visual Content.

PubMed

Bhowmik, Deepayan; Abhayaratne, Charith

2016-11-01

Scalable coding-based content adaptation poses serious challenges to traditional watermarking algorithms, which do not consider the scalable coding structure and hence cannot guarantee correct watermark extraction in media consumption chain. In this paper, we propose a novel concept of scalable blind watermarking that ensures more robust watermark extraction at various compression ratios while not effecting the visual quality of host media. The proposed algorithm generates scalable and robust watermarked image code-stream that allows the user to constrain embedding distortion for target content adaptations. The watermarked image code-stream consists of hierarchically nested joint distortion-robustness coding atoms. The code-stream is generated by proposing a new wavelet domain blind watermarking algorithm guided by a quantization based binary tree. The code-stream can be truncated at any distortion-robustness atom to generate the watermarked image with the desired distortion-robustness requirements. A blind extractor is capable of extracting watermark data from the watermarked images. The algorithm is further extended to incorporate a bit-plane discarding-based quantization model used in scalable coding-based content adaptation, e.g., JPEG2000. This improves the robustness against quality scalability of JPEG2000 compression. The simulation results verify the feasibility of the proposed concept, its applications, and its improved robustness against quality scalable content adaptation. Our proposed algorithm also outperforms existing methods showing 35% improvement. In terms of robustness to quality scalable video content adaptation using Motion JPEG2000 and wavelet-based scalable video coding, the proposed method shows major improvement for video watermarking.

Simulation of Plasma Jet Merger and Liner Formation within the PLX- α Project

NASA Astrophysics Data System (ADS)

Samulyak, Roman; Chen, Hsin-Chiang; Shih, Wen; Hsu, Scott

2015-11-01

Detailed numerical studies of the propagation and merger of high Mach number argon plasma jets and the formation of plasma liners have been performed using the newly developed method of Lagrangian particles (LP). The LP method significantly improves accuracy and mathematical rigor of common particle-based numerical methods such as smooth particle hydrodynamics while preserving their main advantages compared to grid-based methods. A brief overview of the LP method will be presented. The Lagrangian particle code implements main relevant physics models such as an equation of state for argon undergoing atomic physics transformation, radiation losses in thin optical limit, and heat conduction. Simulations of the merger of two plasma jets are compared with experimental data from past PLX experiments. Simulations quantify the effect of oblique shock waves, ionization, and radiation processes on the jet merger process. Results of preliminary simulations of future PLX- alpha experiments involving the ~ π / 2 -solid-angle plasma-liner configuration with 9 guns will also be presented. Partially supported by ARPA-E's ALPHA program.

Progress in Development of the ITER Plasma Control System Simulation Platform

NASA Astrophysics Data System (ADS)

Walker, Michael; Humphreys, David; Sammuli, Brian; Ambrosino, Giuseppe; de Tommasi, Gianmaria; Mattei, Massimiliano; Raupp, Gerhard; Treutterer, Wolfgang; Winter, Axel

2017-10-01

We report on progress made and expected uses of the Plasma Control System Simulation Platform (PCSSP), the primary test environment for development of the ITER Plasma Control System (PCS). PCSSP will be used for verification and validation of the ITER PCS Final Design for First Plasma, to be completed in 2020. We discuss the objectives of PCSSP, its overall structure, selected features, application to existing devices, and expected evolution over the lifetime of the ITER PCS. We describe an archiving solution for simulation results, methods for incorporating physics models of the plasma and physical plant (tokamak, actuator, and diagnostic systems) into PCSSP, and defining characteristics of models suitable for a plasma control development environment such as PCSSP. Applications of PCSSP simulation models including resistive plasma equilibrium evolution are demonstrated. PCSSP development supported by ITER Organization under ITER/CTS/6000000037. Resistive evolution code developed under General Atomics' Internal funding. The views and opinions expressed herein do not necessarily reflect those of the ITER Organization.

29 CFR 1915.90 - Safety color code for marking physical hazards.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 29 Labor 7 2013-07-01 2013-07-01 false Safety color code for marking physical hazards. 1915.90 Section 1915.90 Labor Regulations Relating to Labor (Continued) OCCUPATIONAL SAFETY AND HEALTH... General Working Conditions § 1915.90 Safety color code for marking physical hazards. The requirements...

29 CFR 1915.90 - Safety color code for marking physical hazards.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 29 Labor 7 2014-07-01 2014-07-01 false Safety color code for marking physical hazards. 1915.90 Section 1915.90 Labor Regulations Relating to Labor (Continued) OCCUPATIONAL SAFETY AND HEALTH... General Working Conditions § 1915.90 Safety color code for marking physical hazards. The requirements...

29 CFR 1915.90 - Safety color code for marking physical hazards.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 29 Labor 7 2012-07-01 2012-07-01 false Safety color code for marking physical hazards. 1915.90 Section 1915.90 Labor Regulations Relating to Labor (Continued) OCCUPATIONAL SAFETY AND HEALTH... General Working Conditions § 1915.90 Safety color code for marking physical hazards. The requirements...

ATOMIC PHYSICS, AN AUTOINSTRUCTIONAL PROGRAM, VOLUME 2, SUPPLEMENT.

ERIC Educational Resources Information Center

DETERLINE, WILLIAM A.; KLAUS, DAVID J.

THE AUTOINSTRUCTIONAL MATERIALS IN THIS TEXT WERE PREPARED FOR USE IN AN EXPERIMENTAL STUDY, OFFERING SELF-TUTORING MATERIAL FOR LEARNING ATOMIC PHYSICS. THE TOPICS COVERED ARE (1) ISOTOPES AND MASS NUMBERS, (2) MEASURING ATOMIC MASS, (3) DISCOVERY OF THE NUCLEUS, (4) STRUCTURE OF THE NUCLEUS, (5) DISCOVERY OF THE NEUTRON, (6) NUCLEAR REACTIONS,…

Proposed software system for atomic-structure calculation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fischer, C.F.

1981-07-01

Atomic structure calculations are understood well enough that, at a routine level, an atomic structure software package can be developed. At the Atomic Physics Conference in Riga, 1978 L.V. Chernysheva and M.Y. Amusia of Leningrad University, presented a paper on Software for Atomic Calculations. Their system, called ATOM is based on the Hartree-Fock approximation and correlation is included within the framework of RPAE. Energy level calculations, transition probabilities, photo-ionization cross-sections, electron scattering cross-sections are some of the physical properties that can be evaluated by their system. The MCHF method, together with CI techniques and the Breit-Pauli approximation also provides amore » sound theoretical basis for atomic structure calculations.« less

The distribution of an illustrated timeline wall chart and teacher's guide of 20th century physics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schwartz, Brian

The American Physical Society's part of its centennial celebration in March of 1999 decided to develop a timeline wall chart on the history of 20th century physics. This resulted in eleven consecutive posters, which when mounted side by side, create a 23-foot mural. The timeline exhibits and describes the millstones of physics in images and words. The timeline functions as a chronology, a work of art, a permanent open textbook, and a gigantic photo album covering a hundred years in the life of the community of physicists and the existence of the American Physical Society. Each of the eleven postersmore » begins with a brief essay that places a major scientific achievement of the decade in its historical context. Large portraits of the essays' subjects include youthful photographs of Marie Curie, Albert Einstein, and Richard Feynman among others, to help put a face on science. Below the essays, a total of over 130 individual discoveries and inventions, explained in dated text boxes with accompanying images, form the backbone of the timeline. For ease of comprehension, this wealth of material is organized into five color-coded story lines the stretch horizontally across the hundred years of the 20th century. The five story lines are: Cosmic Scale, relate the story of astrophysics and cosmology; Human Scale, refers to the physics of the more familiar distances from the global to the microscopic; Atomic Scale, focuses on the submicroscopic world of atoms, nuclei and quarks; Living World, chronicles the interaction of physics with biology and medicine; Technology, traces the applications of physic to everyday living. Woven into the bottom border of the timeline are period images of significant works of art, architecture, and technological artifacts such as telephones, automobiles, aircraft, computers, and appliances. The last poster, covering the years since 1995, differs from the others. Its essay concerns the prospect for physics into the next century, and is illustrated with pictures of promising award winning high school students who, it is hoped, will be the leading researchers of physics in the decades ahead. Appropriately the last entries in the timeline are not achievements but open questions to be answered in the future.« less

Pre-Service Physics Teachers' Ideas on Size, Visibility and Structure of the Atom

ERIC Educational Resources Information Center

Unlu, Pervin

2010-01-01

Understanding the atom gives the opportunity to both understand and conceptually unify the various domains of science, such as physics, chemistry, biology, astronomy and geology. Among these disciplines, physics teachers are expected to be particularly well educated in this topic. It is important that pre-service physics teachers know what sort of…

Multi-Group Formulation of the Temperature-Dependent Resonance Scattering Model and its Impact on Reactor Core Parameters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ghrayeb, Shadi Z.; Ougouag, Abderrafi M.; Ouisloumen, Mohamed

2014-01-01

A multi-group formulation for the exact neutron elastic scattering kernel is developed. It incorporates the neutron up-scattering effects, stemming from lattice atoms thermal motion and accounts for it within the resulting effective nuclear cross-section data. The effects pertain essentially to resonant scattering off of heavy nuclei. The formulation, implemented into a standalone code, produces effective nuclear scattering data that are then supplied directly into the DRAGON lattice physics code where the effects on Doppler Reactivity and neutron flux are demonstrated. The correct accounting for the crystal lattice effects influences the estimated values for the probability of neutron absorption and scattering,more » which in turn affect the estimation of core reactivity and burnup characteristics. The results show an increase in values of Doppler temperature feedback coefficients up to -10% for UOX and MOX LWR fuels compared to the corresponding values derived using the traditional asymptotic elastic scattering kernel. This paper also summarizes the results done on this topic to date.« less

Generation of bright attosecond x-ray pulse trains via Thomson scattering from laser-plasma accelerators.

PubMed

Luo, W; Yu, T P; Chen, M; Song, Y M; Zhu, Z C; Ma, Y Y; Zhuo, H B

2014-12-29

Generation of attosecond x-ray pulse attracts more and more attention within the advanced light source user community due to its potentially wide applications. Here we propose an all-optical scheme to generate bright, attosecond hard x-ray pulse trains by Thomson backscattering of similarly structured electron beams produced in a vacuum channel by a tightly focused laser pulse. Design parameters for a proof-of-concept experiment are presented and demonstrated by using a particle-in-cell code and a four-dimensional laser-Compton scattering simulation code to model both the laser-based electron acceleration and Thomson scattering processes. Trains of 200 attosecond duration hard x-ray pulses holding stable longitudinal spacing with photon energies approaching 50 keV and maximum achievable peak brightness up to 10²⁰ photons/s/mm²/mrad²/0.1%BW for each micro-bunch are observed. The suggested physical scheme for attosecond x-ray pulse trains generation may directly access the fastest time scales relevant to electron dynamics in atoms, molecules and materials.

Physics with Trapped Antihydrogen

NASA Astrophysics Data System (ADS)

Charlton, Michael

2017-04-01

For more than a decade antihydrogen atoms have been formed by mixing antiprotons and positrons held in arrangements of charged particle (Penning) traps. More recently, magnetic minimum neutral atom traps have been superimposed upon the anti-atom production region, promoting the trapping of a small quantity of the antihydrogen yield. We will review these advances, and describe some of the first physics experiments performed on anrtihydrogen including the observation of the two-photon 1S-2S transition, invesigation of the charge neutrailty of the anti-atom and studies of the ground state hyperfine splitting. We will discuss the physics motivations for undertaking these experiments and describe some near-future initiatives.

A Physics Finale.

ERIC Educational Resources Information Center

Haynes, Gail E.

1991-01-01

A third-semester physics course that covers the topics of atomic physics, the theory of relativity, and nuclear energy is described. Activities that include the phenomenon of radioactivity, field trips to a nuclear power plant, a simulation of a chain reaction, and comparing the size of atomic particles are presented. (KR)

Nuclear chemistry. Annual report, 1974

DOE Office of Scientific and Technical Information (OSTI.GOV)

Conzett, H.E.; Edelstein, N.M.; Tsang, C.F.

1975-07-01

The 1974 Nuclear Chemistry Annual Report contains information on research in the following areas: nuclear science (nuclear spectroscopy and radioactivity, nuclear reactions and scattering, nuclear theory); chemical and atomic physics (heavy ion-induced atomic reactions, atomic and molecular spectroscopy, photoelectron spectroscopy and hyperfine interactions); physical, inorganic, and analytical chemistry (x-ray crystallography, physical and inorganic chemistry, geochemistry); and instrumentation. Thesis abstracts, 1974 publication titles, and an author index are also included. Papers having a significant amount of information are listed separately by title. (RWR)

29 CFR 1910.144 - Safety color code for marking physical hazards.

Code of Federal Regulations, 2013 CFR

2013-07-01

... 29 Labor 5 2013-07-01 2013-07-01 false Safety color code for marking physical hazards. 1910.144... § 1910.144 Safety color code for marking physical hazards. (a) Color identification—(1) Red. Red shall be the basic color for the identification of: (i) Fire protection equipment and apparatus. [Reserved] (ii...

29 CFR 1910.144 - Safety color code for marking physical hazards.

Code of Federal Regulations, 2014 CFR

2014-07-01

... 29 Labor 5 2014-07-01 2014-07-01 false Safety color code for marking physical hazards. 1910.144... § 1910.144 Safety color code for marking physical hazards. (a) Color identification—(1) Red. Red shall be the basic color for the identification of: (i) Fire protection equipment and apparatus. [Reserved] (ii...

29 CFR 1910.144 - Safety color code for marking physical hazards.

Code of Federal Regulations, 2012 CFR

2012-07-01

... 29 Labor 5 2012-07-01 2012-07-01 false Safety color code for marking physical hazards. 1910.144... § 1910.144 Safety color code for marking physical hazards. (a) Color identification—(1) Red. Red shall be the basic color for the identification of: (i) Fire protection equipment and apparatus. [Reserved] (ii...

Assessing the Effects of Data Compression in Simulations Using Physically Motivated Metrics

DOE PAGES

Laney, Daniel; Langer, Steven; Weber, Christopher; ...

2014-01-01

This paper examines whether lossy compression can be used effectively in physics simulations as a possible strategy to combat the expected data-movement bottleneck in future high performance computing architectures. We show that, for the codes and simulations we tested, compression levels of 3–5X can be applied without causing significant changes to important physical quantities. Rather than applying signal processing error metrics, we utilize physics-based metrics appropriate for each code to assess the impact of compression. We evaluate three different simulation codes: a Lagrangian shock-hydrodynamics code, an Eulerian higher-order hydrodynamics turbulence modeling code, and an Eulerian coupled laser-plasma interaction code. Wemore » compress relevant quantities after each time-step to approximate the effects of tightly coupled compression and study the compression rates to estimate memory and disk-bandwidth reduction. We find that the error characteristics of compression algorithms must be carefully considered in the context of the underlying physics being modeled.« less

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Assessment of current atomic scale modelling methods for the investigation of nuclear fuels under irradiation: Example of uranium dioxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bertolus, Marjorie; Krack, Matthias; Freyss, Michel

Multiscale approaches are developed to build more physically based kinetic and mechanical mesoscale models to enhance the predictive capability of fuel performance codes and increase the efficiency of the development of the safer and more innovative nuclear materials needed in the future. Atomic scale methods, and in particular electronic structure and empirical potential methods, form the basis of this multiscale approach. It is therefore essential to know the accuracy of the results computed at this scale if we want to feed them into higher scale models. We focus here on the assessment of the description of interatomic interactions in uraniummore » dioxide using on the one hand electronic structure methods, in particular in the density functional theory (DFT) framework and on the other hand empirical potential methods. These two types of methods are complementary, the former enabling to get results from a minimal amount of input data and further insight into the electronic and magnetic properties, while the latter are irreplaceable for studies where a large number of atoms needs to be considered. We consider basic properties as well as specific ones, which are important for the description of nuclear fuel under irradiation. These are especially energies, which are the main data passed to higher scale models. We limit ourselves to uranium dioxide.« less

A New Generation of Los Alamos Opacity Tables

DOE PAGES

Colgan, James Patrick; Kilcrease, David Parker; Magee, Jr., Norman H.; ...

2016-01-26

We present a new, publicly available, set of Los Alamos OPLIB opacity tables for the elements hydrogen through zinc. Our tables are computed using the Los Alamos ATOMIC opacity and plasma modeling code, and make use of atomic structure calculations that use fine-structure detail for all the elements considered. Our equation-of-state (EOS) model, known as ChemEOS, is based on the minimization of free energy in a chemical picture and appears to be a reasonable and robust approach to determining atomic state populations over a wide range of temperatures and densities. In this paper we discuss in detail the calculations thatmore » we have performed for the 30 elements considered, and present some comparisons of our monochromatic opacities with measurements and other opacity codes. We also use our new opacity tables in solar modeling calculations and compare and contrast such modeling with previous work.« less

Meeting the Challenge of Webb - Spectroscopic Simulations of Star-Forming Regions and Active Galactic Nuclei

NASA Astrophysics Data System (ADS)

Ferland, Gary

Understanding the chemical evolution of the universe, together with closely related questions concerning the formation of cosmic structure, is a major theme running across current astrophysics. The James Webb Space Telescope (JWST) will offer a unique perspective on this activity, with its high sensitivity and superb resolution. Basic questions include the role of feedback in the formation and evolution of galaxies, interactions between the AGN and the surrounding intracluster medium, and their effects on the metagalactic background. The central theme in this proposal is the development of the theoretical tools needed to realize the diagnostic potential of the 0.6 to 5 micron NIRSpec and 5 to 28 micron MIRI spectroscopic windows offered by JWST, with correspondingly shorter wavelengths at higher redshift. The particular regimes to be addressed include ionic and molecular emission in an evolving environment with a mix of star formation and AGN activity, the physics of dust emission in gas-rich surroundings, in environments that are optically thick to portions of the radiation field. The gas and dust are far from equilibrium, so their spectra depend on detailed atomic and molecular physics. This is a complication, but is also why quantitative spectroscopy reveals so much about the emitting environment. This project supports the development and application of the spectral synthesis code Cloudy. Cloudy is designed to solve the coupled plasma, chemistry, radiation transport, and dynamics problems simultaneously and self consistently, building from a foundation of ab initio atomic and molecular cross sections and rate coefficients. By treating the microphysics without compromise, the macrophysics, including the observed spectrum, will be correct. This makes the code suitable for application to a very wide range of astronomical problems, ranging from the intracluster medium in cool-core clusters, to the innermost regions of an AGN, including the accretion disk and molecular torus. It treats the full range of physical state, from fully ionized to molecular, that JWST will study. All this is done self-consistently with a minimum of free parameters. Cloudy is openly available with its documentation being cited by roughly 200 papers per year. This open access and widespread applicability ensures that the results produced by this project will see broad application. These improvements will facilitate community use of Cloudy in such diverse phenomena as starburst galaxies, gamma ray bursts, and the intergalactic medium, over the spectral bands JWST will cover.

How Do Type Ia Supernova Nebular Spectra Depend on Explosion Properties? Insights from Systematic Non-LTE Modeling

NASA Astrophysics Data System (ADS)

Botyánszki, János; Kasen, Daniel

2017-08-01

We present a radiative transfer code to model the nebular phase spectra of supernovae (SNe) in non-LTE (NLTE). We apply it to a systematic study of SNe Ia using parameterized 1D models and show how nebular spectral features depend on key physical parameters, such as the time since explosion, total ejecta mass, kinetic energy, radial density profile, and the masses of 56Ni, intermediate-mass elements, and stable iron-group elements. We also quantify the impact of uncertainties in atomic data inputs. We find the following. (1) The main features of SN Ia nebular spectra are relatively insensitive to most physical parameters. Degeneracy among parameters precludes a unique determination of the ejecta properties from spectral fitting. In particular, features can be equally well fit with generic Chandrasekhar mass ({M}{ch}), sub-{M}{Ch}, and super-{M}{Ch} models. (2) A sizable (≳0.1 {M}⊙ ) central region of stable iron-group elements, often claimed as evidence for {M}{Ch} models, is not essential to fit the optical spectra and may produce an unusual flat-top [Co III] profile. (3) The strength of [S III] emission near 9500 Å can provide a useful diagnostic of explosion nucleosynthesis. (4) Substantial amounts (≳0.1 {M}⊙ ) of unburned C/O mixed throughout the ejecta produce [O III] emission not seen in observations. (5) Shifts in the wavelength of line peaks can arise from line-blending effects. (6) The steepness of the ejecta density profile affects the line shapes, offering a constraint on explosion models. (7) Uncertainties in atomic data limit the ability to infer physical parameters.

Effects of the local structure dependence of evaporation fields on field evaporation behavior

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yao, Lan; Marquis, Emmanuelle A., E-mail: emarq@umich.edu; Withrow, Travis

2015-12-14

Accurate three dimensional reconstructions of atomic positions and full quantification of the information contained in atom probe microscopy data rely on understanding the physical processes taking place during field evaporation of atoms from needle-shaped specimens. However, the modeling framework for atom probe microscopy has only limited quantitative justification. Building on the continuum field models previously developed, we introduce a more physical approach with the selection of evaporation events based on density functional theory calculations. This model reproduces key features observed experimentally in terms of sequence of evaporation, evaporation maps, and depth resolution, and provides insights into the physical limit formore » spatial resolution.« less

News UK public libraries offer walk-in access to research Atoms for Peace? The Atomic Weapons Establishment and UK universities Students present their research to academics: CERN@school Science in a suitcase: Marvin and Milo visit Ethiopia Inspiring telescopes A day for everyone teaching physics 2014 Forthcoming Events

NASA Astrophysics Data System (ADS)

2014-05-01

UK public libraries offer walk-in access to research Atoms for Peace? The Atomic Weapons Establishment and UK universities Students present their research to academics: CERN@school Science in a suitcase: Marvin and Milo visit Ethiopia Inspiring telescopes A day for everyone teaching physics 2014 Forthcoming Events

Studies of Highly Excited Atoms.

DTIC Science & Technology

1986-04-02

R 2 o i86 Chemical Physics Laboratory " i 0. R . Abrahamson i Vice President Physical Fciences Division ri" - c. -:OP...34 - men I IN RO U TI, .. . . . . . . . . . - .... .... o .. . . . o ......... - TI R SOPA T C LLIS OWZ.... ... . 6 ... ... oo ... .... ... .... . - A...by WA =W + 1ns- 0 (3a) and R = 1’np + ’(n-l)p (3b) .* 7_7. ’ P. z Atom 2 ’b y tom1 SA-846 1-30A FIGURE 2 GEOMETRY OF THE COLLISION OF TWO ATOMS Atom I

A Framework to Learn Physics from Atomically Resolved Images

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vlcek, L.; Maksov, A.; Pan, M.

Here, we present a generalized framework for physics extraction, i.e., knowledge, from atomically resolved images, and show its utility by applying it to a model system of segregation of chalcogen atoms in an FeSe 0.45Te 0.55 superconductor system. We emphasize that the framework can be used for any imaging data for which a generative physical model exists. Consider that a generative physical model can produce a very large number of configurations, not all of which are observable. By applying a microscope function to a sub-set of this generated data, we form a simulated dataset on which statistics can be computed.

Partition of unity finite element method for quantum mechanical materials calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pask, J. E.; Sukumar, N.

The current state of the art for large-scale quantum-mechanical simulations is the planewave (PW) pseudopotential method, as implemented in codes such as VASP, ABINIT, and many others. However, since the PW method uses a global Fourier basis, with strictly uniform resolution at all points in space, it suffers from substantial inefficiencies in calculations involving atoms with localized states, such as first-row and transition-metal atoms, and requires significant nonlocal communications, which limit parallel efficiency. Real-space methods such as finite-differences (FD) and finite-elements (FE) have partially addressed both resolution and parallel-communications issues but have been plagued by one key disadvantage relative tomore » PW: excessive number of degrees of freedom (basis functions) needed to achieve the required accuracies. In this paper, we present a real-space partition of unity finite element (PUFE) method to solve the Kohn–Sham equations of density functional theory. In the PUFE method, we build the known atomic physics into the solution process using partition-of-unity enrichment techniques in finite element analysis. The method developed herein is completely general, applicable to metals and insulators alike, and particularly efficient for deep, localized potentials, as occur in calculations at extreme conditions of pressure and temperature. Full self-consistent Kohn–Sham calculations are presented for LiH, involving light atoms, and CeAl, involving heavy atoms with large numbers of atomic-orbital enrichments. We find that the new PUFE approach attains the required accuracies with substantially fewer degrees of freedom, typically by an order of magnitude or more, than the PW method. As a result, we compute the equation of state of LiH and show that the computed lattice constant and bulk modulus are in excellent agreement with reference PW results, while requiring an order of magnitude fewer degrees of freedom to obtain.« less

Partition of unity finite element method for quantum mechanical materials calculations

DOE PAGES

Pask, J. E.; Sukumar, N.

2016-11-09

The current state of the art for large-scale quantum-mechanical simulations is the planewave (PW) pseudopotential method, as implemented in codes such as VASP, ABINIT, and many others. However, since the PW method uses a global Fourier basis, with strictly uniform resolution at all points in space, it suffers from substantial inefficiencies in calculations involving atoms with localized states, such as first-row and transition-metal atoms, and requires significant nonlocal communications, which limit parallel efficiency. Real-space methods such as finite-differences (FD) and finite-elements (FE) have partially addressed both resolution and parallel-communications issues but have been plagued by one key disadvantage relative tomore » PW: excessive number of degrees of freedom (basis functions) needed to achieve the required accuracies. In this paper, we present a real-space partition of unity finite element (PUFE) method to solve the Kohn–Sham equations of density functional theory. In the PUFE method, we build the known atomic physics into the solution process using partition-of-unity enrichment techniques in finite element analysis. The method developed herein is completely general, applicable to metals and insulators alike, and particularly efficient for deep, localized potentials, as occur in calculations at extreme conditions of pressure and temperature. Full self-consistent Kohn–Sham calculations are presented for LiH, involving light atoms, and CeAl, involving heavy atoms with large numbers of atomic-orbital enrichments. We find that the new PUFE approach attains the required accuracies with substantially fewer degrees of freedom, typically by an order of magnitude or more, than the PW method. As a result, we compute the equation of state of LiH and show that the computed lattice constant and bulk modulus are in excellent agreement with reference PW results, while requiring an order of magnitude fewer degrees of freedom to obtain.« less

Using an Advanced Computational Laboratory Experiment to Extend and Deepen Physical Chemistry Students' Understanding of Atomic Structure

ERIC Educational Resources Information Center

Hoffman, Gary G.

2015-01-01

A computational laboratory experiment is described, which involves the advanced study of an atomic system. The students use concepts and techniques typically covered in a physical chemistry course but extend those concepts and techniques to more complex situations. The students get a chance to explore the study of atomic states and perform…

Upper Secondary Students' Understanding of the Basic Physical Interactions in Analogous Atomic and Solar Systems

ERIC Educational Resources Information Center

Taber, Keith S.

2013-01-01

Comparing the atom to a "tiny solar system" is a common teaching analogy, and the extent to which learners saw the systems as analogous was investigated. English upper secondary students were asked parallel questions about the physical interactions between the components of a simple atomic system and a simple solar system to investigate…

PREFACE: 7th Asian International Seminar on Atomic and Molecular Physics

NASA Astrophysics Data System (ADS)

Deshmukh, Pranawa C.; Chakraborty, Purushottam; Williams, Jim F.

2007-09-01

These proceedings arose from the 7th Asian International Seminar on Atomic and Molecular Physics (AISAMP) which was held at the Indian Institute of Technology, Madras from 4-7 December 2006. The history of the AISAMP has been reviewed by Takayanagi http://www.physics.iitm.ac.in/~aisamp7/history.html. This international seminar/conference series grew out of the Japan-China meetings which were launched in 1985, the fourth of which was held in 1992 and carried a second title: The First Asian International Seminar on Atomic and Molecular Physics (AISAMP), thus providing a formal medium for scientists in this part of the world to report periodically and exchange their scientific thoughts. The founding nations of Japan and China were joined subsequently by Korea, Taiwan, India and Australia. The aims of the symposia included bringing together leading experts and students of atomic and molecular physics, the discussion of important problems, learning and sharing modern techniques and expanding the horizons of modern atomic and molecular physics. The fields of interest ranged from atomic and molecular structure and dynamics to photon, electron and positron scattering, to quantum information processing, the effects of symmetry and many body interactions, laser cooling, cold traps, electric and magnetic fields and to atomic and molecular physics with synchrotron radiation. Particular interest was evident in new techniques and the changes of the physical properties from atomic to condensed matter. Details of the 7th AISAMP, including the topics for the special sessions and the full programme, are available online at the conference website http://www.physics.iitm.ac.in/~aisamp7/. In total, 95 presentations were made at the 7th AISAMP, these included the Invited Talks and Contributed Poster Presentations, of which 52 appear in the present Proceedings after review by expert referees, refereed to the usual standard of the Institute of Physics journal: Journal of Physics B: Atomic, Molecular and Optical Physics. We received extensive support from the Journal of Physics: Conference Series staff; Graham Douglas, in particular, has been of tremendous help. The 7th AISAMP was very well attended and was sponsored primarily by the host Indian Institute of Technology, Madras (Chennai), the Board of Research in Nuclear Sciences, (Department of Atomic Energy, Government of India), the Department of Science and Technology, (Government of India), and the Asian Office of Aerospace Research and Development (AOARD) of the US Air Force. There was support from various quarters—each was invaluable and added to the success of the 7th AISAMP. We are very grateful to all the sponsors. It is superfluous to add that guidance and active participation from several colleagues within the host Institute was the primary source of strength for the actual organization of the conference and the multitude of arrangements for the organization came from the young graduate students at the IIT-Madras. We hope that this volume of Journal of Physics: Conference Series will be referenced widely and that it will strengthen ties between various countries in the region in and around Asia, and also of course to all scientists in this field the world over. Pranawa C Deshmukh, Purushottam Chakraborty and Jim F Williams Editors Conference photograph

GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations

NASA Astrophysics Data System (ADS)

Jia, Weile; Wang, Jue; Chi, Xuebin; Wang, Lin-Wang

2017-02-01

LS3DF, namely linear scaling three-dimensional fragment method, is an efficient linear scaling ab initio total energy electronic structure calculation code based on a divide-and-conquer strategy. In this paper, we present our GPU implementation of the LS3DF code. Our test results show that the GPU code can calculate systems with about ten thousand atoms fully self-consistently in the order of 10 min using thousands of computing nodes. This makes the electronic structure calculations of 10,000-atom nanosystems routine work. This speed is 4.5-6 times faster than the CPU calculations using the same number of nodes on the Titan machine in the Oak Ridge leadership computing facility (OLCF). Such speedup is achieved by (a) carefully re-designing of the computationally heavy kernels; (b) redesign of the communication pattern for heterogeneous supercomputers.

Software Tools for Stochastic Simulations of Turbulence

DTIC Science & Technology

2015-08-28

client interface to FTI. Specefic client programs using this interface include the weather forecasting code WRF ; the high energy physics code, FLASH...client programs using this interface include the weather forecasting code WRF ; the high energy physics code, FLASH; and two locally constructed fluid...45 4.4.2.2 FLASH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 45 4.4.2.3 WRF

Internal and external atomic steps in graphite exhibit dramatically different physical and chemical properties.

PubMed

Lee, Hyunsoo; Lee, Han-Bo-Ram; Kwon, Sangku; Salmeron, Miquel; Park, Jeong Young

2015-04-28

We report on the physical and chemical properties of atomic steps on the surface of highly oriented pyrolytic graphite (HOPG) investigated using atomic force microscopy. Two types of step edges are identified: internal (formed during crystal growth) and external (formed by mechanical cleavage of bulk HOPG). The external steps exhibit higher friction than the internal steps due to the broken bonds of the exposed edge C atoms, while carbon atoms in the internal steps are not exposed. The reactivity of the atomic steps is manifested in a variety of ways, including the preferential attachment of Pt nanoparticles deposited on HOPG when using atomic layer deposition and KOH clusters formed during drop casting from aqueous solutions. These phenomena imply that only external atomic steps can be used for selective electrodeposition for nanoscale electronic devices.

Electronic Structure Calculation of Permanent Magnets using the KKR Green's Function Method

NASA Astrophysics Data System (ADS)

Doi, Shotaro; Akai, Hisazumi

2014-03-01

Electronic structure and magnetic properties of permanent magnetic materials, especially Nd2Fe14B, are investigated theoretically using the KKR Green's function method. Important physical quantities in magnetism, such as magnetic moment, Curie temperature, and anisotropy constant, which are obtained from electronics structure calculations in both cases of atomic-sphere-approximation and full-potential treatment, are compared with past band structure calculations and experiments. The site preference of heavy rare-earth impurities are also evaluated through the calculation of formation energy with the use of coherent potential approximations. Further, the development of electronic structure calculation code using the screened KKR for large super-cells, which is aimed at studying the electronic structure of realistic microstructures (e.g. grain boundary phase), is introduced with some test calculations.

Interactive molecular dynamics

NASA Astrophysics Data System (ADS)

Schroeder, Daniel V.

2015-03-01

Physics students now have access to interactive molecular dynamics simulations that can model and animate the motions of hundreds of particles, such as noble gas atoms, that attract each other weakly at short distances but repel strongly when pressed together. Using these simulations, students can develop an understanding of forces and motions at the molecular scale, nonideal fluids, phases of matter, thermal equilibrium, nonequilibrium states, the Boltzmann distribution, the arrow of time, and much more. This article summarizes the basic features and capabilities of such a simulation, presents a variety of student exercises using it at the introductory and intermediate levels, and describes some enhancements that can further extend its uses. A working simulation code, in html5 and javascript for running within any modern Web browser, is provided as an online supplement.

Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems.

PubMed

Kański, Michał; Maciążek, Dawid; Postawa, Zbigniew; Ashraf, Chowdhury M; van Duin, Adri C T; Garrison, Barbara J

2018-01-18

Molecular dynamics (MD) simulations continue to make important contributions to understanding chemical and physical processes. Concomitant with the growth of MD simulations is the need to have interaction potentials that both represent the chemistry of the system and are computationally efficient. We propose a modification to the ReaxFF potential for carbon and hydrogen that eliminates the time-consuming charge equilibration, eliminates the acknowledged flaws of the electronegativity equalization method, includes an expanded training set for condensed phases, has a repulsive wall for simulations of energetic particle bombardment, and is compatible with the LAMMPS code. This charge-implicit ReaxFF potential is five times faster than the conventional ReaxFF potential for a simulation of keV particle bombardment with a sample size of over 800 000 atoms.

Processing Motion: Using Code to Teach Newtonian Physics

NASA Astrophysics Data System (ADS)

Massey, M. Ryan

Prior to instruction, students often possess a common-sense view of motion, which is inconsistent with Newtonian physics. Effective physics lessons therefore involve conceptual change. To provide a theoretical explanation for concepts and how they change, the triangulation model brings together key attributes of prototypes, exemplars, theories, Bayesian learning, ontological categories, and the causal model theory. The triangulation model provides a theoretical rationale for why coding is a viable method for physics instruction. As an experiment, thirty-two adolescent students participated in summer coding academies to learn how to design Newtonian simulations. Conceptual and attitudinal data was collected using the Force Concept Inventory and the Colorado Learning Attitudes about Science Survey. Results suggest that coding is an effective means for teaching Newtonian physics.

Advanced Multi-Physics (AMP)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Philip, Bobby

2012-06-01

The Advanced Multi-Physics (AMP) code, in its present form, will allow a user to build a multi-physics application code for existing mechanics and diffusion operators and extend them with user-defined material models and new physics operators. There are examples that demonstrate mechanics, thermo-mechanics, coupled diffusion, and mechanical contact. The AMP code is designed to leverage a variety of mathematical solvers (PETSc, Trilinos, SUNDIALS, and AMP solvers) and mesh databases (LibMesh and AMP) in a consistent interchangeable approach.

Atom Interferometry for Fundamental Physics and Gravity Measurements in Space

NASA Technical Reports Server (NTRS)

Kohel, James M.

2012-01-01

Laser-cooled atoms are used as freefall test masses. The gravitational acceleration on atoms is measured by atom-wave interferometry. The fundamental concept behind atom interferometry is the quantum mechanical particle-wave duality. One can exploit the wave-like nature of atoms to construct an atom interferometer based on matter waves analogous to laser interferometers.

Sixteenth International Conference on the physics of electronic and atomic collisions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dalgarno, A.; Freund, R.S.; Lubell, M.S.

1989-01-01

This report contains abstracts of papers on the following topics: photons, electron-atom collisions; electron-molecule collisions; electron-ion collisions; collisions involving exotic species; ion- atom collisions, ion-molecule or atom-molecule collisions; atom-atom collisions; ion-ion collisions; collisions involving rydberg atoms; field assisted collisions; collisions involving clusters and collisions involving condensed matter.

A haptic model of vibration modes in spherical geometry and its application in atomic physics, nuclear physics and beyond

NASA Astrophysics Data System (ADS)

Ubben, Malte; Heusler, Stefan

2018-07-01

Vibration modes in spherical geometry can be classified based on the number and position of nodal planes. However, the geometry of these planes is non-trivial and cannot be easily displayed in two dimensions. We present 3D-printed models of those vibration modes, enabling a haptic approach for understanding essential features of bound states in quantum physics and beyond. In particular, when applied to atomic physics, atomic orbitals are obtained in a natural manner. Applied to nuclear physics, the same patterns of vibration modes emerge as cornerstone for the nuclear shell model. These applications of the very same model in a range of more than 5 orders of magnitude in length scales leads to a general discussion of the applicability and limits of validity of physical models in general.

Investigation of neutral particle dynamics in Aditya tokamak plasma with DEGAS2 code

NASA Astrophysics Data System (ADS)

Dey, Ritu; Ghosh, Joydeep; Chowdhuri, M. B.; Manchanda, R.; Banerjee, S.; Ramaiya, N.; Sharma, Deepti; Srinivasan, R.; Stotler, D. P.; Aditya Team

2017-08-01

Neutral particle behavior in Aditya tokamak, which has a circular poloidal ring limiter at one particular toroidal location, has been investigated using DEGAS2 code. The code is based on the calculation using Monte Carlo algorithms and is mainly used in tokamaks with divertor configuration. This code has been successfully implemented in Aditya tokamak with limiter configuration. The penetration of neutral hydrogen atom is studied with various atomic and molecular contributions and it is found that the maximum contribution comes from the dissociation processes. For the same, H α spectrum is also simulated and matched with the experimental one. The dominant contribution around 64% comes from molecular dissociation processes and neutral particle is generated by those processes have energy of ~2.0 eV. Furthermore, the variation of neutral hydrogen density and H α emissivity profile are analysed for various edge temperature profiles and found that there is not much changes in H α emission at the plasma edge with the variation of edge temperature (7-40 eV).

Investigation of neutral particle dynamics in Aditya tokamak plasma with DEGAS2 code

DOE PAGES

Dey, Ritu; Ghosh, Joydeep; Chowdhuri, M. B.; ...

2017-06-09

Neutral particle behavior in Aditya tokamak, which has a circular poloidal ring limiter at one particular toroidal location, has been investigated using DEGAS2 code. The code is based on the calculation using Monte Carlo algorithms and is mainly used in tokamaks with divertor configuration. This code has been successfully implemented in Aditya tokamak with limiter configuration. The penetration of neutral hydrogen atom is studied with various atomic and molecular contributions and it is found that the maximum contribution comes from the dissociation processes. For the same, H α spectrum is also simulated which was matched with the experimental one. Themore » dominant contribution around 64% comes from molecular dissociation processes and neutral particle is generated by those processes have energy of ~ 2.0 eV. Furthermore, the variation of neutral hydrogen density and H α emissivity profile are analysed for various edge temperature profiles and found that there is not much changes in H α emission at the plasma edge with the variation of edge temperature (7 to 40 eV).« less

A methodology for the rigorous verification of plasma simulation codes

NASA Astrophysics Data System (ADS)

Riva, Fabio

2016-10-01

The methodology used to assess the reliability of numerical simulation codes constitutes the Verification and Validation (V&V) procedure. V&V is composed by two separate tasks: the verification, which is a mathematical issue targeted to assess that the physical model is correctly solved, and the validation, which determines the consistency of the code results, and therefore of the physical model, with experimental data. In the present talk we focus our attention on the verification, which in turn is composed by the code verification, targeted to assess that a physical model is correctly implemented in a simulation code, and the solution verification, that quantifies the numerical error affecting a simulation. Bridging the gap between plasma physics and other scientific domains, we introduced for the first time in our domain a rigorous methodology for the code verification, based on the method of manufactured solutions, as well as a solution verification based on the Richardson extrapolation. This methodology was applied to GBS, a three-dimensional fluid code based on a finite difference scheme, used to investigate the plasma turbulence in basic plasma physics experiments and in the tokamak scrape-off layer. Overcoming the difficulty of dealing with a numerical method intrinsically affected by statistical noise, we have now generalized the rigorous verification methodology to simulation codes based on the particle-in-cell algorithm, which are employed to solve Vlasov equation in the investigation of a number of plasma physics phenomena.

Sensitivity Analysis Applied to Atomic Data Used for X-ray Spectrum Synthesis

NASA Technical Reports Server (NTRS)

Kallman, Tim

2006-01-01

A great deal of work has been devoted to the accumulation of accurate quantities describing atomic processes for use in analysis of astrophysical spectra. But in many situations of interest the interpretation of a quantity which is observed, such as a line flux, depends on the results of a modeling- or spectrum synthesis code. The results of such a code depends in turn 011 many atomic rates or cross sections, and the sensitivity of the observable quantity on the various rates and cross sections may be non-linear and if so cannot easily be derived analytically. In such cases the most practical approach to understanding the sensitivity of observables to atomic cross sections is to perform numerical experiments, by calculating models with various rates perturbed by random (but known) factors. In addition, it is useful to compare the results of such experiments with some sample observations, in order to focus attention on the rates which are of the greatest relevance to real observations. In this paper I will present some attempts to carry out this program, focussing on two sample datasets taken with the Chandra HETG. I will discuss the sensitivity of synthetic spectra to atomic data affecting ionization balance, temperature, and line opacity or emissivity, and discuss the implications for the ultimate goal of inferring astrophysical parameters.

Sensitivity Analysis Applied to Atomic Data Used for X-ray Spectrum Synthesis

NASA Technical Reports Server (NTRS)

Kallman, Tim

2006-01-01

A great deal of work has been devoted to the accumulation of accurate quantities describing atomic processes for use in analysis of astrophysical spectra. But in many situations of interest the interpretation of a quantity which is observed, such as a line flux, depends on the results of a modeling- or spectrum synthesis code. The results of such a code depends in turn on many atomic rates or cross sections, and the sensitivity of the observable quantity on the various rates and cross sections may be non-linear and if so cannot easily be derived analytically. In such cases the most practical approach to understanding the sensitivity of observables to atomic cross sections is to perform numerical experiments, by calculating models with various rates perturbed by random (but known) factors. In addition, it is useful to compare the results of such experiments with some sample observations, in order to focus attention on the rates which are of the greatest relevance to real observations. In this paper I will present some attempts to carry out this program, focussing on two sample datasets taken with the Chandra HETG. I will discuss the sensitivity of synthetic spectra to atomic data affecting ionization balance, temperature, and line opacity or emissivity, and discuss the implications for the ultimate goal of inferring astrophysical parameters.

The FLUKA Code: An Overview

NASA Technical Reports Server (NTRS)

Ballarini, F.; Battistoni, G.; Campanella, M.; Carboni, M.; Cerutti, F.; Empl, A.; Fasso, A.; Ferrari, A.; Gadioli, E.; Garzelli, M. V.;

Standard interface files and procedures for reactor physics codes, version III

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carmichael, B.M.

Standards and procedures for promoting the exchange of reactor physics codes are updated to Version-III status. Standards covering program structure, interface files, file handling subroutines, and card input format are included. The implementation status of the standards in codes and the extension of the standards to new code areas are summarized. (15 references) (auth)

Stretching of short monatomic gold chains-some model calculations

NASA Astrophysics Data System (ADS)

Sumali, Priyanka, Verma, Veena; Dharamvir, Keya

2012-06-01

The Mechanical properties of zig-zag monatomic gold chains containing 5 and 7 atoms were studied using the Siesta Code (SC), which works within the framework of DFT formalism and Gupta Potential (GP), which is an effective atom-atom potential. The zig-zag chains were stretched by keeping the end atoms fixed while rest of the atoms were relaxed till minimum energy is obtained. Energy, Force and Young's Modulus found using GP and SC were plotted as functions of total length. It is found that the breaking force in case of GP is of order of 1.6nN while for SIESTA is of the order of 2.9nN for both the chains.

Interference, focusing and excitation of ultracold atoms

NASA Astrophysics Data System (ADS)

Kandes, M. C.; Fahy, B. M.; Williams, S. R.; Tally, C. H., IV; Bromley, M. W. J.

2011-05-01

One of the pressing technological challenges in atomic physics is to go orders-of-magnitude beyond the limits of photon-based optics by harnessing the wave-nature of dilute clouds of ultracold atoms. We have developed parallelised algorithms to perform numerical calculations of the Gross-Pitaevskii equation in up to three dimensions and with up to three components to simulate Bose-Einstein condensates. A wide-ranging array of the physics associated with atom optics-based systems will be presented including BEC-based Sagnac interferometry in circular waveguides, the focusing of BECs using Laguerre-Gauss beams, and the interactions between BECs and Ince-Gaussian laser beams and their potential applications. One of the pressing technological challenges in atomic physics is to go orders-of-magnitude beyond the limits of photon-based optics by harnessing the wave-nature of dilute clouds of ultracold atoms. We have developed parallelised algorithms to perform numerical calculations of the Gross-Pitaevskii equation in up to three dimensions and with up to three components to simulate Bose-Einstein condensates. A wide-ranging array of the physics associated with atom optics-based systems will be presented including BEC-based Sagnac interferometry in circular waveguides, the focusing of BECs using Laguerre-Gauss beams, and the interactions between BECs and Ince-Gaussian laser beams and their potential applications. Performed on computational resources via NSF grants PHY-0970127, CHE-0947087 and DMS-0923278.

Low-energy Scattering of Positronium by Atoms

NASA Technical Reports Server (NTRS)

Ray, Hasi

2007-01-01

The survey reports theoretical studies involving positronium (Ps) - atom scattering. Investigations carried out in last few decades have been briefly reviewed in this article. A brief description of close-coupling approximation (CCA), the first-Born approximation (FBA) and the Born-Oppenheimer approximation (BOA) for Ps-Atom systems are made. The CCA codes of Ray et a1 [1-6] are reinvestigated using very fine mesh-points to search for resonances. The article advocates the need for an extended basis set & a systematic study using CCAs.

From deep TLS validation to ensembles of atomic models built from elemental motions. Addenda and corrigendum

DOE PAGES

Urzhumtsev, Alexandre; Afonine, Pavel V.; Van Benschoten, Andrew H.; ...

2016-08-31

Researcher feedback has indicated that in Urzhumtsevet al.[(2015)Acta Cryst.D71, 1668–1683] clarification of key parts of the algorithm for interpretation of TLS matrices in terms of elemental atomic motions and corresponding ensembles of atomic models is required. Also, it has been brought to the attention of the authors that the incorrect PDB code was reported for one of test models. Lastly, these issues are addressed in this article.

Index to the Understanding the Atom Series.

ERIC Educational Resources Information Center

Atomic Energy Commission, Oak Ridge, TN. Div. of Technical Information.

The topics covered by 47 booklets in the series are indexed. Page references are not given, but the booklet covering each topic is indicated by a code explained in the first two pages of the index. A brief account of the educational services program of the Atomic Energy Commission describing the booklets, films, and other services provided for…

ALE3D: An Arbitrary Lagrangian-Eulerian Multi-Physics Code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Noble, Charles R.; Anderson, Andrew T.; Barton, Nathan R.

ALE3D is a multi-physics numerical simulation software tool utilizing arbitrary-Lagrangian- Eulerian (ALE) techniques. The code is written to address both two-dimensional (2D plane and axisymmetric) and three-dimensional (3D) physics and engineering problems using a hybrid finite element and finite volume formulation to model fluid and elastic-plastic response of materials on an unstructured grid. As shown in Figure 1, ALE3D is a single code that integrates many physical phenomena.

Physics Verification Overview

DOE Office of Scientific and Technical Information (OSTI.GOV)

Doebling, Scott William

The purpose of the verification project is to establish, through rigorous convergence analysis, that each ASC computational physics code correctly implements a set of physics models and algorithms (code verification); Evaluate and analyze the uncertainties of code outputs associated with the choice of temporal and spatial discretization (solution or calculation verification); and Develop and maintain the capability to expand and update these analyses on demand. This presentation describes project milestones.

Time-resolved x-ray spectra from laser-generated high-density plasmas

NASA Astrophysics Data System (ADS)

Andiel, U.; Eidmann, Klaus; Witte, Klaus-Juergen

2001-04-01

We focused frequency doubled ultra short laser pulses on solid C, F, Na and Al targets, K-shell emission was systematically investigated by time resolved spectroscopy using a sub-ps streak camera. A large number of laser shots can be accumulated when triggering the camera with an Auston switch system at very high temporal precision. The system provides an outstanding time resolution of 1.7ps accumulating thousands of laser shots. The time duration of the He-(alpha) K-shell resonance lines was observed in the range of (2-4)ps and shows a decrease with the atomic number. The experimental results are well reproduced by hydro code simulations post processed with an atomic kinetics code.

Plasma simulations that meet the challenges of HST & JWST Active Nuclei & Starburst observations

NASA Astrophysics Data System (ADS)

Ferland, Gary

2017-08-01

Recent HST AGN monitoring programs, such as the STORM Campaign, have resulted in the definitive set of emission-line-continuum lag measurements. The goals are to measure the structure of the inner regions of an AGN, understand the physics driving the variability, and use this to place black hole mass determinations on an even firmer footing. Photoionization models make it possible to convert these observations into physical parameters such as cloud density or location. Here I propose to improve the treatment of emission from species like C IV, C III], Mg II, or Fe II in the spectral / plasma simulation code Cloudy. Like all plasma codes, Cloudy uses a modified two-level approximation to solve for the ionization of many-electron ions. I have participated in meetings on modeling Tokamak plasmas, which share many of the properties of the BLR of AGN and have the advantage of being a controlled laboratory environment. These discussions have led to the development of tests to show the density range over which the two-level approximation is valid. It fails at the densities where the strong UV lines form. I will use the atomic data available within the fusion modeling community, along with the methods they have developed, to improve Cloudy models so that they can better inform us of the message in the UV spectrum. The improvements will be part of future releases of Cloudy, which is openly available and updated on a regular basis.

Breaking the Code: The Creative Use of QR Codes to Market Extension Events

ERIC Educational Resources Information Center

Hill, Paul; Mills, Rebecca; Peterson, GaeLynn; Smith, Janet

2013-01-01

The use of smartphones has drastically increased in recent years, heralding an explosion in the use of QR codes. The black and white square barcodes that link the physical and digital world are everywhere. These simple codes can provide many opportunities to connect people in the physical world with many of Extension online resources. The…

Clock Technology Development for the Laser Cooling and Atomic Physics (LCAP) Program

NASA Technical Reports Server (NTRS)

Klipstein, W. M.; Thompson, R. J.; Seidel, D. J.; Kohel, J.; Maleki, L.

1998-01-01

The Time and Frequency Sciences and Technology Group at Jet Propulsion Laboratory (JPL) has developed a laser cooling capability for flight and has been selected by NASA to support the Laser-Cooling and Atomic Physics (LCAP) program. Current work in the group includes design and development for tee two laser-cooled atomic clock experiments which have been selected for flight on the International Space Station.

Simulation of Quantum Phenomena in Nanowire Sensors

DTIC Science & Technology

2014-12-17

Ag and Pt atoms: search for nanocatalysts, Journal of Physics B: Atomic, Molecular and Optical Physics, (07 2011): 0. doi: 10.1088/0953- 4075/44...International Advisory Committee, African Laser Centre Annual Workshop 3-5 Nov. 2014, Moroccan Foundation for Advanced Science, Innovation & Research...atoms encapsulated inside C180 and C240 we found: 1) The Xe-C180 and Xe-C240 binding energies along some high symmetry directions showed the

Committee on Atomic, Molecular and Optical Sciences

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lancaster, James

The Committee on Atomic, Molecular, and Optical Sciences (CAMOS) is a standing activity of the National Research Council (NRC) that operates under the auspices of the Board on Physics and Astronomy. CAMOS is one of five standing committees of the BPA that are charged with assisting it in achieving its goals—monitoring the health of physics and astronomy, identifying important new developments at the scientific forefronts, fostering interactions with other fields, strengthening connections to technology, facilitating effective service to the nation, and enhancing education in physics. CAMOS provides these capabilities for the atomic, molecular and optical (AMO) sciences.

Mass-invariance of the iron enrichment in the hot haloes of massive ellipticals, groups, and clusters of galaxies

NASA Astrophysics Data System (ADS)

Mernier, F.; de Plaa, J.; Werner, N.; Kaastra, J. S.; Raassen, A. J. J.; Gu, L.; Mao, J.; Urdampilleta, I.; Truong, N.; Simionescu, A.

2018-05-01

X-ray measurements find systematically lower Fe abundances in the X-ray emitting haloes pervading groups (kT ≲ 1.7 keV) than in clusters of galaxies. These results have been difficult to reconcile with theoretical predictions. However, models using incomplete atomic data or the assumption of isothermal plasmas may have biased the best fit Fe abundance in groups and giant elliptical galaxies low. In this work, we take advantage of a major update of the atomic code in the spectral fitting package SPEX to re-evaluate the Fe abundance in 43 clusters, groups, and elliptical galaxies (the CHEERS sample) in a self-consistent analysis and within a common radius of 0.1r500. For the first time, we report a remarkably similar average Fe enrichment in all these systems. Unlike previous results, this strongly suggests that metals are synthesised and transported in these haloes with the same average efficiency across two orders of magnitude in total mass. We show that the previous metallicity measurements in low temperature systems were biased low due to incomplete atomic data in the spectral fitting codes. The reasons for such a code-related Fe bias, also implying previously unconsidered biases in the emission measure and temperature structure, are discussed.

Noncoherent Physical-Layer Network Coding with FSK Modulation: Relay Receiver Design Issues

DTIC Science & Technology

2011-03-01

222 IEEE TRANSACTIONS ON COMMUNICATIONS, VOL. 59, NO. 9, SEPTEMBER 2011 2595 Noncoherent Physical-Layer Network Coding with FSK Modulation: Relay... noncoherent reception, channel estima- tion. I. INTRODUCTION IN the two-way relay channel (TWRC), a pair of sourceterminals exchange information...2011 4. TITLE AND SUBTITLE Noncoherent Physical-Layer Network Coding with FSK Modulation:Relay Receiver Design Issues 5a. CONTRACT NUMBER 5b

Researcher Supported by Atomic Energy Commission and U.S. Department of

Science.gov Websites

Energy is Co-Winner Of 2008 Nobel Prize in Physics October 7, 2008 Researcher Supported by Atomic Energy Commission and U.S. Department of Energy is Co-Winner Of 2008 Nobel Prize in Physics -winning the 2008 Nobel Prize in Physics for their theoretical insights that provide a deeper understanding

Assessment of the prevailing physics codes: LEOPARD, LASER, and EPRI-CELL

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lan, J.S.

1981-01-01

In order to analyze core performance and fuel management, it is necessary to verify reactor physics codes in great detail. This kind of work not only serves the purpose of understanding and controlling the characteristics of each code, but also ensures the reliability as codes continually change due to constant modifications and machine transfers. This paper will present the results of a comprehensive verification of three code packages - LEOPARD, LASER, and EPRI-CELL.

GrayStarServer: Server-side Spectrum Synthesis with a Browser-based Client-side User Interface

NASA Astrophysics Data System (ADS)

Short, C. Ian

2016-10-01

We present GrayStarServer (GSS), a stellar atmospheric modeling and spectrum synthesis code of pedagogical accuracy that is accessible in any web browser on commonplace computational devices and that runs on a timescale of a few seconds. The addition of spectrum synthesis annotated with line identifications extends the functionality and pedagogical applicability of GSS beyond that of its predecessor, GrayStar3 (GS3). The spectrum synthesis is based on a line list acquired from the NIST atomic spectra database, and the GSS post-processing and user interface client allows the user to inspect the plain text ASCII version of the line list, as well as to apply macroscopic broadening. Unlike GS3, GSS carries out the physical modeling on the server side in Java, and communicates with the JavaScript and HTML client via an asynchronous HTTP request. We also describe other improvements beyond GS3 such as a more physical treatment of background opacity and atmospheric physics, the comparison of key results with those of the Phoenix code, and the use of the HTML < {canvas}> element for higher quality plotting and rendering of results. We also present LineListServer, a Java code for converting custom ASCII line lists in NIST format to the byte data type file format required by GSS so that users can prepare their own custom line lists. We propose a standard for marking up and packaging model atmosphere and spectrum synthesis output for data transmission and storage that will facilitate a web-based approach to stellar atmospheric modeling and spectrum synthesis. We describe some pedagogical demonstrations and exercises enabled by easily accessible, on-demand, responsive spectrum synthesis. GSS may serve as a research support tool by providing quick spectroscopic reconnaissance. GSS may be found at www.ap.smu.ca/~ishort/OpenStars/GrayStarServer/grayStarServer.html, and source tarballs for local installations of both GSS and LineListServer may be found at www.ap.smu.ca/~ishort/OpenStars/.

Research as a guide for curriculum development: An example from introductory spectroscopy. II. Addressing student difficulties with atomic emission spectra

NASA Astrophysics Data System (ADS)

Ivanjek, L.; Shaffer, P. S.; McDermott, L. C.; Planinic, M.; Veza, D.

2015-02-01

This is the second of two closely related articles (Paper I and Paper II) that together illustrate how research in physics education has helped guide the design of instruction that has proved effective in improving student understanding of atomic spectroscopy. Most of the more than 1000 students who participated in this four-year investigation were science majors enrolled in the introductory calculus-based physics course at the University of Washington (UW) in Seattle, WA, USA. The others included graduate and undergraduate teaching assistants at UW and physics majors in introductory and advanced physics courses at the University of Zagreb, Zagreb, Croatia. About half of the latter group were preservice high school physics teachers. Paper I describes how several conceptual and reasoning difficulties were identified among university students as they tried to relate a discrete line spectrum to the energy levels of atoms in a light source. This second article (Paper II) illustrates how findings from this research informed the development of a tutorial that led to improvement in student understanding of atomic emission spectra.

Research as a guide for curriculum development: An example from introductory spectroscopy. I. Identifying student difficulties with atomic emission spectra

NASA Astrophysics Data System (ADS)

Ivanjek, L.; Shaffer, P. S.; McDermott, L. C.; Planinic, M.; Veza, D.

2015-01-01

This is the first of two closely related articles (Paper I and Paper II) that together illustrate how research in physics education has helped guide the design of instruction that has proved effective in improving student understanding of atomic spectroscopy. Most of the more than 1000 students who participated in this four-year investigation were science majors enrolled in the introductory calculus-based physics course at the University of Washington (UW) in Seattle, WA, USA. The others included graduate and undergraduate teaching assistants at UW and physics majors in introductory and advanced physics courses at the University of Zagreb, Zagreb, Croatia. About half of the latter group were preservice high school physics teachers. This article (Paper I) describes how several serious conceptual and reasoning difficulties were identified among students as they tried to relate a discrete line spectrum to the energy levels of atoms in a light source. Paper II illustrates how findings from this research informed the development of a tutorial that led to significant improvement in student understanding of atomic emission spectra.

Semantic Interoperability for Computational Mineralogy: Experiences of the eMinerals Consortium

NASA Astrophysics Data System (ADS)

Walker, A. M.; White, T. O.; Dove, M. T.; Bruin, R. P.; Couch, P. A.; Tyer, R. P.

2006-12-01

The use of atomic scale computer simulation of minerals to obtain information for geophysics and environmental science has grown enormously over the past couple of decades. It is now routine to probe mineral behavior in the Earth's deep interior and in the surface environment by borrowing methods and simulation codes from computational chemistry and physics. It is becoming increasingly important to use methods embodied in more than one of these codes to solve any single scientific problem. However, scientific codes are rarely designed for easy interoperability and data exchange; data formats are often code-specific, poorly documented and fragile, liable to frequent change between software versions, and even compiler versions. This means that the scientist's simple desire to use the methodological approaches offered by multiple codes is frustrated, and even the sharing of data between collaborators becomes fraught with difficulties. The eMinerals consortium was formed in the early stages of the UK eScience program with the aim of developing the tools needed to apply atomic scale simulation to environmental problems in a grid-enabled world, and to harness the computational power offered by grid technologies to address some outstanding mineralogical problems. One example of the kind of problem we can tackle is the origin of the compressibility anomaly in silica glass. By passing data directly between simulation and analysis tools we were able to probe this effect in more detail than has previously been possible and have shown how the anomaly is related to the details of the amorphous structure. In order to approach this kind of problem we have constructed a mini-grid, a small scale and extensible combined compute- and data-grid that allows the execution of many calculations in parallel, and the transparent storage of semantically-rich marked-up result data. Importantly, we automatically capture multiple kinds of metadata and key results from each calculation. We believe that the lessons learned and tools developed will be useful in many areas of science beyond the computational mineralogy. Key tools that will be described include: a pure Fortran XML library (FoX) that presents XPath, SAX and DOM interfaces as well as permitting the easy production of valid XML from legacy Fortran programs; a job submission framework that automatically schedules calculations to remote grid resources, handles data staging and metadata capture; and a tool (AgentX) that map concepts from an ontology onto locations in documents of various formats that we use to enable data exchange.

Celebrating 50 years of the laser (Scientific session of the general meeting of the Physical Sciences Division of the Russian Academy of Sciences, 13 December 2010)

NASA Astrophysics Data System (ADS)

2011-08-01

A scientific session of the general meeting of the Physical Sciences Division of the Russian Academy of Sciences (RAS) dedicated to the 50th anniversary of the creation of lasers was held in the Conference Hall of the Lebedev Physical Institute, RAS, on 13 December 2010. The agenda of the session announced on the website www.gpad.ac.ru of the RAS Physical Sciences Division listed the following reports: (1) Matveev V A, Bagaev S N Opening speech; (2) Bratman V L, Litvak A G, Suvorov E V (Institute of Applied Physics, RAS, Nizhny Novgorod) "Mastering the terahertz domain: sources and applications"; (3) Balykin V I (Institute of Spectroscopy, RAS, Troitsk, Moscow region) "Ultracold atoms and atom optics"; (4) Ledentsov N N (Ioffe Physical Technical Institute, RAS, St. Petersburg) "New-generation surface-emitting lasers as the key element of the computer communication era"; (5) Krasil'nik Z F (Institute for the Physics of Microstructures, RAS, Nizhny Novgorod) "Lasers for silicon optoelectronics"; (6) Shalagin A M (Institute of Automation and Electrometry, Siberian Branch, RAS, Novosibirsk) "High-power diode-pumped alkali metal vapor lasers"; (7) Kul'chin Yu N (Institute for Automation and Control Processes, Far Eastern Branch, RAS, Vladivostok) "Photonics of self-organizing biomineral nanostructures"; (8) Kolachevsky N N (Lebedev Physical Institute, RAS, Moscow) "Laser cooling of rare-earth atoms and precision measurements". The papers written on the basis of reports 2-4, 7, and 8 are published below.Because the paper based on report 6 was received by the Editors late, it will be published in the October issue of Physics-Uspekhi together with the material related to the Scientific Session of the Physical Sciences Division, RAS, of 22 December 2010. • Mastering the terahertz domain: sources and applications, V L Bratman, A G Litvak, E V Suvorov Physics-Uspekhi, 2011, Volume 54, Number 8, Pages 837-844 • Ultracold atoms and atomic optics, V I Balykin Physics-Uspekhi, 2011, Volume 54, Number 8, Pages 844-852 • New-generation vertically emitting lasers as a key factor in the computer communication era, N N Ledentsov, J A Lott Physics-Uspekhi, 2011, Volume 54, Number 8, Pages 853-858 • The photonics of self-organizing biomineral nanostructures, Yu N Kulchin Physics-Uspekhi, 2011, Volume 54, Number 8, Pages 858-863 • Laser cooling of rare-earth atoms and precision measurements, N N Kolachevsky Physics-Uspekhi, 2011, Volume 54, Number 8, Pages 863-870

Theory of atomic spectral emission intensity

NASA Astrophysics Data System (ADS)

Yngström, Sten

1994-07-01

The theoretical derivation of a new spectral line intensity formula for atomic radiative emission is presented. The theory is based on first principles of quantum physics, electrodynamics, and statistical physics. Quantum rules lead to revision of the conventional principle of local thermal equilibrium of matter and radiation. Study of electrodynamics suggests absence of spectral emission from fractions of the numbers of atoms and ions in a plasma due to radiative inhibition caused by electromagnetic force fields. Statistical probability methods are extended by the statement: A macroscopic physical system develops in the most probable of all conceivable ways consistent with the constraining conditions for the system. The crucial role of statistical physics in transforming quantum logic into common sense logic is stressed. The theory is strongly supported by experimental evidence.

Imaging Multi-Particle Atomic and Molecular Dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Landers, Allen

2016-02-12

Final Report for Grant Number: DE- FG02-10ER16146 This grant supported research in basic atomic, molecular and optical physics related to the interactions of atoms and molecules with photons and electrons. The duration of the grant was the 5 year period from 4/1/2010 – 10/31/2015. All of the support from the grant was used to pay salaries of the PI, graduate students, and undergraduates and travel to conferences and meetings. The results were in the form of publications in peer reviewed journals. There were 20 peer reviewed publications over these 5 years with 2 of the publications in Physical Review Lettersmore » and 1 in Nature; all of the other articles were in respected peer reviewed journals (Physical Review A, New Journal of Physics, Journal of Physics B ...).« less

Theoretical study of Ag doping-induced vacancies defects in armchair graphene

NASA Astrophysics Data System (ADS)

Benchallal, L.; Haffad, S.; Lamiri, L.; Boubenider, F.; Zitoune, H.; Kahouadji, B.; Samah, M.

2018-06-01

We have performed a density functional theory (DFT) study of the absorption of silver atoms (Ag,Ag2 and Ag3) in graphene using SIESTA code, in the generalized gradient approximation (GGA). The absorption energy, geometry, magnetic moments and charge transfer of Ag clusters-graphene system are calculated. The minimum energy configuration demonstrates that all structures remain planar and silver atoms fit into this plane. The charge transfer between the silver clusters and carbon atoms constituting the graphene surface is an indicative of a strong bond. The structure doped with a single silver atom has a magnetic moment and the two other are nonmagnetic.

Spectroscopic Investigations of Highly Charged Tungsten Ions - Atomic Spectroscopy and Fusion Plasma Diagnostics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Clementson, Joel

2010-05-01

The spectra of highly charged tungsten ions have been investigated using x-ray and extreme ultraviolet spectroscopy. These heavy ions are of interest in relativistic atomic structure theory, where high-precision wavelength measurements benchmark theoretical approaches, and in magnetic fusion research, where the ions may serve to diagnose high-temperature plasmas. The work details spectroscopic investigations of highly charged tungsten ions measured at the Livermore electron beam ion trap (EBIT) facility. Here, the EBIT-I and SuperEBIT electron beam ion traps have been employed to create, trap, and excite tungsten ions of M- and L-shell charge states. The emitted spectra have been studied inmore » high resolution using crystal, grating, and x-ray calorimeter spectrometers. In particular, wavelengths of n = 0 M-shell transitions in K-like W 55+ through Ne-like W 64+, and intershell transitions in Zn-like W 44+ through Co-like W 47+ have been measured. Special attention is given to the Ni-like W46+ ion, which has two strong electric-dipole forbidden transitions that are of interest for plasma diagnostics. The EBIT measurements are complemented by spectral modeling using the Flexible Atomic Code (FAC), and predictions for tokamak spectra are presented. The L-shell tungsten ions have been studied at electron-beam energies of up to 122 keV and transition energies measured in Ne-like W 64+ through Li-like W 71+. These spectra constitute the physics basis in the design of the ion-temperature crystal spectrometer for the ITER tokamak. Tungsten particles have furthermore been introduced into the Sustained Spheromak Physics Experiment (SSPX) spheromak in Livermore in order to investigate diagnostic possibilities of extreme ultraviolet tungsten spectra for the ITER divertor. The spheromak measurement and spectral modeling using FAC suggest that tungsten ions in charge states around Er-like W 6+ could be useful for plasma diagnostics.« less

Liquid rocket combustor computer code development

NASA Technical Reports Server (NTRS)

Liang, P. Y.

1985-01-01

The Advanced Rocket Injector/Combustor Code (ARICC) that has been developed to model the complete chemical/fluid/thermal processes occurring inside rocket combustion chambers are highlighted. The code, derived from the CONCHAS-SPRAY code originally developed at Los Alamos National Laboratory incorporates powerful features such as the ability to model complex injector combustion chamber geometries, Lagrangian tracking of droplets, full chemical equilibrium and kinetic reactions for multiple species, a fractional volume of fluid (VOF) description of liquid jet injection in addition to the gaseous phase fluid dynamics, and turbulent mass, energy, and momentum transport. Atomization and droplet dynamic models from earlier generation codes are transplated into the present code. Currently, ARICC is specialized for liquid oxygen/hydrogen propellants, although other fuel/oxidizer pairs can be easily substituted.

A Model for Atomic and Molecular Interstellar Gas: The Meudon PDR Code

NASA Astrophysics Data System (ADS)

Le Petit, Franck; Nehmé, Cyrine; Le Bourlot, Jacques; Roueff, Evelyne

2006-06-01

We present the revised ``Meudon'' model of photon-dominated region (PDR) code, available on the Web under the GNU Public License. General organization of the code is described down to a level that should allow most observers to use it as an interpretation tool with minimal help from our part. Two grids of models, one for low-excitation diffuse clouds and one for dense highly illuminated clouds, are discussed, and some new results on PDR modelization highlighted.

Two-Dimensional Arrays of Neutral Atom Quantum Gates

DTIC Science & Technology

2012-10-20

Box 12211 Research Triangle Park, NC 27709-2211 15. SUBJECT TERMS quantum computing , Rydberg atoms, entanglement Mark Saffman University of...Nature Physics, (01 2009): 0. doi: 10.1038/nphys1178 10/19/2012 9.00 K. Mølmer, M. Saffman. Scaling the neutral-atom Rydberg gate quantum computer by...Saffman, E. Brion, K. Mølmer. Error Correction in Ensemble Registers for Quantum Repeaters and Quantum Computers , Physical Review Letters, (3 2008): 0

Four new topological indices based on the molecular path code.

PubMed

Balaban, Alexandru T; Beteringhe, Adrian; Constantinescu, Titus; Filip, Petru A; Ivanciuc, Ovidiu

2007-01-01

The sequence of all paths pi of lengths i = 1 to the maximum possible length in a hydrogen-depleted molecular graph (which sequence is also called the molecular path code) contains significant information on the molecular topology, and as such it is a reasonable choice to be selected as the basis of topological indices (TIs). Four new (or five partly new) TIs with progressively improved performance (judged by correctly reflecting branching, centricity, and cyclicity of graphs, ordering of alkanes, and low degeneracy) have been explored. (i) By summing the squares of all numbers in the sequence one obtains Sigmaipi(2), and by dividing this sum by one plus the cyclomatic number, a Quadratic TI is obtained: Q = Sigmaipi(2)/(mu+1). (ii) On summing the Square roots of all numbers in the sequence one obtains Sigmaipi(1/2), and by dividing this sum by one plus the cyclomatic number, the TI denoted by S is obtained: S = Sigmaipi(1/2)/(mu+1). (iii) On dividing terms in this sum by the corresponding topological distances, one obtains the Distance-reduced index D = Sigmai{pi(1/2)/[i(mu+1)]}. Two similar formulas define the next two indices, the first one with no square roots: (iv) distance-Attenuated index: A = Sigmai{pi/[i(mu + 1)]}; and (v) the last TI with two square roots: Path-count index: P = Sigmai{pi(1/2)/[i(1/2)(mu + 1)]}. These five TIs are compared for their degeneracy, ordering of alkanes, and performance in QSPR (for all alkanes with 3-12 carbon atoms and for all possible chemical cyclic or acyclic graphs with 4-6 carbon atoms) in correlations with six physical properties and one chemical property.

Plasma transport in an Eulerian AMR code

DOE PAGES

Vold, E. L.; Rauenzahn, R. M.; Aldrich, C. H.; ...

2017-04-04

A plasma transport model has been implemented in an Eulerian AMR radiation-hydrodynamics code, xRage, which includes plasma viscosity in the momentum tensor, viscous dissipation in the energy equations, and binary species mixing with consistent species mass and energy fluxes driven by concentration gradients, ion and electron baro-diffusion terms and temperature gradient forces. The physics basis, computational issues, numeric options, and results from several test problems are discussed. The transport coefficients are found to be relatively insensitive to the kinetic correction factors when the concentrations are expressed with the molar fractions and the ion mass differences are large. The contributions tomore » flow dynamics from plasma viscosity and mass diffusion were found to increase significantly as scale lengths decrease in an inertial confinement fusion relevant Kelvin-Helmholtz instability mix layer. The mixing scale lengths in the test case are on the order of 100 μm and smaller for viscous effects to appear and 10 μm or less for significant ion species diffusion, evident over durations on the order of nanoseconds. The temperature gradient driven mass flux is seen to deplete a high Z tracer ion at the ion shock front. The plasma transport model provides the generation of the atomic mix per unit of interfacial area between two species with no free parameters. The evolution of the total atomic mix then depends also on an accurate resolution or estimate of the interfacial area between the species mixing by plasma transport. High resolution simulations or a more Lagrangian-like treatment of species interfaces may be required to distinguish plasma transport and numerical diffusion in an Eulerian computation of complex and dynamically evolving mix regions.« less

Plasma transport in an Eulerian AMR code

NASA Astrophysics Data System (ADS)

Vold, E. L.; Rauenzahn, R. M.; Aldrich, C. H.; Molvig, K.; Simakov, A. N.; Haines, B. M.

2017-04-01

A plasma transport model has been implemented in an Eulerian AMR radiation-hydrodynamics code, xRage, which includes plasma viscosity in the momentum tensor, viscous dissipation in the energy equations, and binary species mixing with consistent species mass and energy fluxes driven by concentration gradients, ion and electron baro-diffusion terms and temperature gradient forces. The physics basis, computational issues, numeric options, and results from several test problems are discussed. The transport coefficients are found to be relatively insensitive to the kinetic correction factors when the concentrations are expressed with the molar fractions and the ion mass differences are large. The contributions to flow dynamics from plasma viscosity and mass diffusion were found to increase significantly as scale lengths decrease in an inertial confinement fusion relevant Kelvin-Helmholtz instability mix layer. The mixing scale lengths in the test case are on the order of 100 μm and smaller for viscous effects to appear and 10 μm or less for significant ion species diffusion, evident over durations on the order of nanoseconds. The temperature gradient driven mass flux is seen to deplete a high Z tracer ion at the ion shock front. The plasma transport model provides the generation of the atomic mix per unit of interfacial area between two species with no free parameters. The evolution of the total atomic mix then depends also on an accurate resolution or estimate of the interfacial area between the species mixing by plasma transport. High resolution simulations or a more Lagrangian-like treatment of species interfaces may be required to distinguish plasma transport and numerical diffusion in an Eulerian computation of complex and dynamically evolving mix regions.

Estimations of Mo X-pinch plasma parameters on QiangGuang-1 facility by L-shell spectral analyses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Jian; Qiu, Aici; State Key Laboratory of Intense Pulsed Radiation Simulation and Effect, Northwest Institute of Nuclear Technology, Xi'an 710024

2013-08-15

Plasma parameters of molybdenum (Mo) X-pinches on the 1-MA QiangGuang-1 facility were estimated by L-shell spectral analysis. X-ray radiation from X-pinches had a pulsed width of 1 ns, and its spectra in 2–3 keV were measured with a time-integrated X-ray spectrometer. Relative intensities of spectral features were derived by correcting for the spectral sensitivity of the spectrometer. With an open source, atomic code FAC (flexible atomic code), ion structures, and various atomic radiative-collisional rates for O-, F-, Ne-, Na-, Mg-, and Al-like ionization stages were calculated, and synthetic spectra were constructed at given plasma parameters. By fitting the measured spectramore » with the modeled, Mo X-pinch plasmas on the QiangGuang-1 facility had an electron density of about 10{sup 21} cm{sup −3} and the electron temperature of about 1.2 keV.« less

PCTDSE: A parallel Cartesian-grid-based TDSE solver for modeling laser-atom interactions

NASA Astrophysics Data System (ADS)

Fu, Yongsheng; Zeng, Jiaolong; Yuan, Jianmin

2017-01-01

We present a parallel Cartesian-grid-based time-dependent Schrödinger equation (TDSE) solver for modeling laser-atom interactions. It can simulate the single-electron dynamics of atoms in arbitrary time-dependent vector potentials. We use a split-operator method combined with fast Fourier transforms (FFT), on a three-dimensional (3D) Cartesian grid. Parallelization is realized using a 2D decomposition strategy based on the Message Passing Interface (MPI) library, which results in a good parallel scaling on modern supercomputers. We give simple applications for the hydrogen atom using the benchmark problems coming from the references and obtain repeatable results. The extensions to other laser-atom systems are straightforward with minimal modifications of the source code.

On Chaotic and Hyperchaotic Complex Nonlinear Dynamical Systems

NASA Astrophysics Data System (ADS)

Mahmoud, Gamal M.

Dynamical systems described by real and complex variables are currently one of the most popular areas of scientific research. These systems play an important role in several fields of physics, engineering, and computer sciences, for example, laser systems, control (or chaos suppression), secure communications, and information science. Dynamical basic properties, chaos (hyperchaos) synchronization, chaos control, and generating hyperchaotic behavior of these systems are briefly summarized. The main advantage of introducing complex variables is the reduction of phase space dimensions by a half. They are also used to describe and simulate the physics of detuned laser and thermal convection of liquid flows, where the electric field and the atomic polarization amplitudes are both complex. Clearly, if the variables of the system are complex the equations involve twice as many variables and control parameters, thus making it that much harder for a hostile agent to intercept and decipher the coded message. Chaotic and hyperchaotic complex systems are stated as examples. Finally there are many open problems in the study of chaotic and hyperchaotic complex nonlinear dynamical systems, which need further investigations. Some of these open problems are given.

PREFACE: XXV International Conference on Photonic, Electronic and Atomic Collisions

NASA Astrophysics Data System (ADS)

Becker, Uwe; Moshammer, Robert; Mokler, Paul; Ullrich, Joachim

2007-07-01

The XXVth ICPEAC in Freiburg marked a notable anniversary in collision physics: half a century ago the first conference in the series of International Conferences on the Physics of Electronic and Atomic Collisions (ICPEAC) was held in New York (1958). Since then, the development of electronic and atomic collision physics has seen tremendous progress. Starting during a time, when this field was regarded as somehow out-of-date, certainly not being in the main stream compared to particle and high-energy physics, it has expanded in a rather exceptional and unforeseen way. Over the years the original scope on electronic, atomic and heavy-ion collision physics was extended substantially to include upcoming expanding fields like synchrotron-radiation and strong-field laser-based atomic and molecular physics giving rise to a change of name to 'Photonic', Electronic and Atomic Collisions (ICPEAC) being used for the first time for the ICPEAC in Santa Fee in 2001. Nowadays, the ICPEAC has opened its agenda even more widely to other fields of atomic and molecular physics, such as interactions with clusters, bio-molecules and surfaces, to cold collisions, coherent control, femto- and attosecond physics and, with the Freiburg conference, to the application of free-electron lasers in the vacuum ultraviolet and soft x-ray regime, a field of potentially huge future impact in essentially all areas of science. In this larger context the XXVth ICPEAC in Freiburg with more than 800 participants set new standards. Representatives from all fields of Atomic, Molecular and Photon-based science came together and had very fruitful, inter-disciplinary discussions. This new forum of collision-based AMP physics will serve as a showcase example of future conferences, bridging not only the gap between different fields of collision physics but also, equally important, between different continents and cultures. The next ICPEAC is going to take place in Kalamazoo in North America, the one after that in Belfast back in Europe, and the subsequent one, 2013 in Lanzhou, will be the first one ever held in China. A great perspective for this ever-growing field of science! Uwe Becker (Fritz-Haber-Institut, Berlin) Robert Moshammer (Max-Planck-Institut für Kernphysik, Heidelberg) Paul Mokler (Gesellschaft für Schwerionenforschung, Darmstadt) Joachim Ullrich (Max-Planck-Institut für Kernphysik, Heidelberg) Editors Relaxed atmosphere for discussions during coffee breaks at ICPEAC XXV in Freiburg. The PDF file contains details of previous conferences, sponsors, exhibitors and committees.

Diet and Physical Activity Intervention Strategies for College Students

PubMed Central

Martinez, Yannica Theda S.; Harmon, Brook E.; Bantum, Erin O.; Strayhorn, Shaila

2016-01-01

Objectives To understand perceived barriers of a diverse sample of college students and their suggestions for interventions aimed at healthy eating, cooking, and physical activity. Methods Forty students (33% Asian American, 30% mixed ethnicity) were recruited. Six focus groups were audio-recorded, transcribed, and coded. Coding began with a priori codes, but allowed for additional codes to emerge. Analysis of questionnaires on participants’ dietary and physical activity practices and behaviors provided context for qualitative findings. Results Barriers included time, cost, facility quality, and intimidation. Tailoring towards a college student’s lifestyle, inclusion of hands-on skill building, and online support and resources were suggested strategies. Conclusions Findings provide direction for diet and physical activity interventions and policies aimed at college students. PMID:28480225

Turning limited experimental information into 3D models of RNA.

PubMed

Flores, Samuel Coulbourn; Altman, Russ B

2010-09-01

Our understanding of RNA functions in the cell is evolving rapidly. As for proteins, the detailed three-dimensional (3D) structure of RNA is often key to understanding its function. Although crystallography and nuclear magnetic resonance (NMR) can determine the atomic coordinates of some RNA structures, many 3D structures present technical challenges that make these methods difficult to apply. The great flexibility of RNA, its charged backbone, dearth of specific surface features, and propensity for kinetic traps all conspire with its long folding time, to challenge in silico methods for physics-based folding. On the other hand, base-pairing interactions (either in runs to form helices or isolated tertiary contacts) and motifs are often available from relatively low-cost experiments or informatics analyses. We present RNABuilder, a novel code that uses internal coordinate mechanics to satisfy user-specified base pairing and steric forces under chemical constraints. The code recapitulates the topology and characteristic L-shape of tRNA and obtains an accurate noncrystallographic structure of the Tetrahymena ribozyme P4/P6 domain. The algorithm scales nearly linearly with molecule size, opening the door to the modeling of significantly larger structures.

Quantum microbiology.

PubMed

Trevors, J T; Masson, L

2011-01-01

During his famous 1943 lecture series at Trinity College Dublin, the reknown physicist Erwin Schrodinger discussed the failure and challenges of interpreting life by classical physics alone and that a new approach, rooted in Quantum principles, must be involved. Quantum events are simply a level of organization below the molecular level. This includes the atomic and subatomic makeup of matter in microbial metabolism and structures, as well as the organic, genetic information code of DNA and RNA. Quantum events at this time do not elucidate, for example, how specific genetic instructions were first encoded in an organic genetic code in microbial cells capable of growth and division, and its subsequent evolution over 3.6 to 4 billion years. However, due to recent technological advances, biologists and physicists are starting to demonstrate linkages between various quantum principles like quantum tunneling, entanglement and coherence in biological processes illustrating that nature has exerted some level quantum control to optimize various processes in living organisms. In this article we explore the role of quantum events in microbial processes and endeavor to show that after nearly 67 years, Schrödinger was prophetic and visionary in his view of quantum theory and its connection with some of the fundamental mechanisms of life.

Modeling of SSME fuel preburner ASI

NASA Technical Reports Server (NTRS)

Liang, Pak-Yan

1992-01-01

The Augmented Spark Ignitor (ASI) is a LOX/H2/electrical spark system that functions as an ignition source and sustainer for stable combustion. It is used in the Space Shuttle Main Engine (SSME) preburner combustor, the SMME main combustion chamber, the J-1 and J-2 engines, as well as proposed designs of the Space Transportation Main Engine (STME) main combustor and gas generators. An undertaking to characterize the flow of the ASI is documented. The code consists of a marriage of the Implicit-Continuous Eulerian/Arbitrary Lagrangian Code (ICE-ALE) Navier-Stokes solver with the Volume-of-Fluid (VOF) Methodology for tracking of two immiscible fluids with sharp discontinuities. Spray droplets are represented by discrete numerical parcels tracked in a Lagrangian fashion. Numerous physical sub-models are also incorporated to describe the processes of atomization, droplet collision, droplet breakup, evaporation, and droplet and gas phase turbulence. An equilibrium chemistry model accounting for 8 active gaseous species is also used. Taking advantage of this symmetry plane, half of the actual ASI is modeled with a 3-D grid that geometrically resolves the LOX ports, the spark plug locations, and the hydrogen injection slots.

Analyzing non-LTE Kr plasmas produced in high energy density experiments: from the Z machine to the National Ignition Facility

NASA Astrophysics Data System (ADS)

Dasgupta, Arati

2015-11-01

Designing high fluence photon sources above 10 keV are a challenge for High Energy Density plasmas. This has motivated radiation source development investigations of Kr with K-shell energies around 13 keV. Recent pulsed power driven gas-puff experiments on the refurbished Z machine at Sandia have produced intense X-rays in the multi-keV photon energy range. K-shell radiative yields and efficiencies are very high for Ar, but rapidly decrease for higher atomic number (ZA) elements such as Kr. It has been suggested that an optimum exists corresponding to a trade-off between the increase of photon energy for higher ZA elements and the corresponding fall off in radiative power. However the conversion efficiency on NIF, where the drive, energy deposition process, and target dynamics are different, does not fall off with higher ZA as rapidly as on Z. We have developed detailed atomic structure and collisional data for the full K-, L- and partial M-shell of Kr using the Flexible Atomic Code (FAC). Our non-LTE atomic model includes all collisional and recombination processes, including state-specific dielectronic recombination (DR), that significantly affect ionization balance and spectra of Kr plasmas at the temperatures and densities of concern. The model couples ionization physics, radiation production and transport, and magnetohydrodynamics. In this talk, I will give a detailed description of the model and discuss 1D Kr simulations employing a multifrequency radiation transport scheme. Synthetic K- and L-shell spectra will be compared with available experimental data. This talk will analyze experimental data indicative of the differences between Z and NIF experimental data and discuss how they affect the K-shell radiative output of Kr plasma. Work supported by DOE/NNSA.

Local structure in LaMnO3 and CaMnO3 perovskites: A quantitative structural refinement of Mn K -edge XANES data

NASA Astrophysics Data System (ADS)

Monesi, C.; Meneghini, C.; Bardelli, F.; Benfatto, M.; Mobilio, S.; Manju, U.; Sarma, D. D.

2005-11-01

Hole-doped perovskites such as La1-xCaxMnO3 present special magnetic and magnetotransport properties, and it is commonly accepted that the local atomic structure around Mn ions plays a crucial role in determining these peculiar features. Therefore experimental techniques directly probing the local atomic structure, like x-ray absorption spectroscopy (XAS), have been widely exploited to deeply understand the physics of these compounds. Quantitative XAS analysis usually concerns the extended region [extended x-ray absorption fine structure (EXAFS)] of the absorption spectra. The near-edge region [x-ray absorption near-edge spectroscopy (XANES)] of XAS spectra can provide detailed complementary information on the electronic structure and local atomic topology around the absorber. However, the complexity of the XANES analysis usually prevents a quantitative understanding of the data. This work exploits the recently developed MXAN code to achieve a quantitative structural refinement of the Mn K -edge XANES of LaMnO3 and CaMnO3 compounds; they are the end compounds of the doped manganite series LaxCa1-xMnO3 . The results derived from the EXAFS and XANES analyses are in good agreement, demonstrating that a quantitative picture of the local structure can be obtained from XANES in these crystalline compounds. Moreover, the quantitative XANES analysis provides topological information not directly achievable from EXAFS data analysis. This work demonstrates that combining the analysis of extended and near-edge regions of Mn K -edge XAS spectra could provide a complete and accurate description of Mn local atomic environment in these compounds.

Uncertainties in Atomic Data and Their Propagation Through Spectral Models. I.

NASA Technical Reports Server (NTRS)

Bautista, M. A.; Fivet, V.; Quinet, P.; Dunn, J.; Gull, T. R.; Kallman, T. R.; Mendoza, C.

2013-01-01

We present a method for computing uncertainties in spectral models, i.e., level populations, line emissivities, and emission line ratios, based upon the propagation of uncertainties originating from atomic data.We provide analytic expressions, in the form of linear sets of algebraic equations, for the coupled uncertainties among all levels. These equations can be solved efficiently for any set of physical conditions and uncertainties in the atomic data. We illustrate our method applied to spectral models of Oiii and Fe ii and discuss the impact of the uncertainties on atomic systems under different physical conditions. As to intrinsic uncertainties in theoretical atomic data, we propose that these uncertainties can be estimated from the dispersion in the results from various independent calculations. This technique provides excellent results for the uncertainties in A-values of forbidden transitions in [Fe ii]. Key words: atomic data - atomic processes - line: formation - methods: data analysis - molecular data - molecular processes - techniques: spectroscopic

Ultracold-atom quantum simulator for attosecond science

NASA Astrophysics Data System (ADS)

Sala, Simon; Förster, Johann; Saenz, Alejandro

2017-01-01

A quantum simulator based on ultracold optically trapped atoms for simulating the physics of atoms and molecules in ultrashort intense laser fields is introduced. The slowing down by about 13 orders of magnitude allows one to watch in slow motion the tunneling and recollision processes that form the heart of attosecond science. The extreme flexibility of the simulator promises a deeper understanding of strong-field physics, especially for many-body systems beyond the reach of classical computers. The quantum simulator can experimentally straightforwardly be realized and is shown to recover the ionization characteristics of atoms in the different regimes of laser-matter interaction.

Relationships in Physical Science.

ERIC Educational Resources Information Center

Goodstein, Madeline Prager; Sitzman, Barbara Pressey

This document presents activities in the physical sciences. Activities are grouped in the following chapters: (1) "Science and Measurement"; (2) "Measurement Units"; (3) "Introduction to Chemistry"; (4) "The Periodic Table"; (5) "What is Inside an Atom?"; (6) "Bonding"; (7) "Formulas and Equations"; (8) "The Bursting Atom"; (9) "Relationships…

Monte Carlo event generators in atomic collisions: A new tool to tackle the few-body dynamics

NASA Astrophysics Data System (ADS)

Ciappina, M. F.; Kirchner, T.; Schulz, M.

2010-04-01

We present a set of routines to produce theoretical event files, for both single and double ionization of atoms by ion impact, based on a Monte Carlo event generator (MCEG) scheme. Such event files are the theoretical counterpart of the data obtained from a kinematically complete experiment; i.e. they contain the momentum components of all collision fragments for a large number of ionization events. Among the advantages of working with theoretical event files is the possibility to incorporate the conditions present in a real experiment, such as the uncertainties in the measured quantities. Additionally, by manipulating them it is possible to generate any type of cross sections, specially those that are usually too complicated to compute with conventional methods due to a lack of symmetry. Consequently, the numerical effort of such calculations is dramatically reduced. We show examples for both single and double ionization, with special emphasis on a new data analysis tool, called four-body Dalitz plots, developed very recently. Program summaryProgram title: MCEG Catalogue identifier: AEFV_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFV_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 2695 No. of bytes in distributed program, including test data, etc.: 18 501 Distribution format: tar.gz Programming language: FORTRAN 77 with parallelization directives using scripting Computer: Single machines using Linux and Linux servers/clusters (with cores with any clock speed, cache memory and bits in a word) Operating system: Linux (any version and flavor) and FORTRAN 77 compilers Has the code been vectorised or parallelized?: Yes RAM: 64-128 kBytes (the codes are very cpu intensive) Classification: 2.6 Nature of problem: The code deals with single and double ionization of atoms by ion impact. Conventional theoretical approaches aim at a direct calculation of the corresponding cross sections. This has the important shortcoming that it is difficult to account for the experimental conditions when comparing results to measured data. In contrast, the present code generates theoretical event files of the same type as are obtained in a real experiment. From these event files any type of cross sections can be easily extracted. The theoretical schemes are based on distorted wave formalisms for both processes of interest. Solution method: The codes employ a Monte Carlo Event Generator based on theoretical formalisms to generate event files for both single and double ionization. One of the main advantages of having access to theoretical event files is the possibility of adding the conditions present in real experiments (parameter uncertainties, environmental conditions, etc.) and to incorporate additional physics in the resulting event files (e.g. elastic scattering or other interactions absent in the underlying calculations). Additional comments: The computational time can be dramatically reduced if a large number of processors is used. Since the codes has no communication between processes it is possible to achieve an efficiency of a 100% (this number certainly will be penalized by the queuing waiting time). Running time: Times vary according to the process, single or double ionization, to be simulated, the number of processors and the type of theoretical model. The typical running time is between several hours and up to a few weeks.

Physics and Its Multiple Roles in the International Atomic Energy Agency

NASA Astrophysics Data System (ADS)

Massey, Charles D.

2017-01-01

The IAEA is the world's centre for cooperation in the nuclear field. It was set up as the world's ``Atoms for Peace'' organization in 1957 within the United Nations family. The Agency works with its Member States and multiple partners worldwide to promote the safe, secure and peaceful use of nuclear technologies. Three main areas of work underpin the IAEA's mission: Safety and Security, Science and Technology, and Safeguards and Verification. To carry out its mission, the Agency is authorized to encourage and assist research on, and development and practical application of, atomic energy for peaceful uses throughout the world; foster the exchange of scientific and technical information on peaceful uses of atomic energy; and encourage the exchange of training of scientists and experts in the field of peaceful uses of atomic energy. Nowadays, nuclear physics and nuclear technology are applied in a great variety of social areas, such as power production, medical diagnosis and therapies, environmental protection, security control, material tests, food processing, waste treatments, agriculture and artifacts analysis. This presentation will cover the role and practical application of physics at the IAEA, and, in particular, focus on the role physics has, and will play, in nuclear security.

NUCLEAR CHEMISTRY ANNUAL REPORT 1970

DOE Office of Scientific and Technical Information (OSTI.GOV)

Authors, Various

Papers are presented for the following topics: (1) Nuclear Structure and Nuclear Properties - (a) Nuclear Spectroscopy and Radioactivity; (b) Nuclear Reactions and Scattering; (c) Nuclear Theory; and (d) Fission. (2) Chemical and Atomic Physics - (a) Atomic and Molecular Spectroscopy; and (b) Hyperfine Interactions. (3) Physical, Inorganic, and Analytical Chemistry - (a) X-Ray Crystallography; (b) Physical and Inorganic Chemistry; (c) Radiation Chemistry; and (d) Chemical Engineering. (4) Instrumentation and Systems Development.

Ultracold atoms and their applications (Scientific session of the Physical Sciences Division of the Russian Academy of Sciences, 28 October 2015)

NASA Astrophysics Data System (ADS)

2016-02-01

A scientific session of the Physical Sciences Division of the Russian Academy of Sciences (RAS), "Ultracold atoms and their applications", was held in the conference hall of the Lebedev Physical Institute, RAS, on 28 October 2015.The papers collected in this issue were written based on talks given at the session:(1) Vishnyakova G A, Golovizin A A, Kalganova E S, Tregubov D O, Khabarova K Yu (Lebedev Physical Institute, Russian Academy of Sciences, Moscow; Moscow Institute of Physics and Technology (State University), Dolgoprudnyi, Moscow region), Sorokin V N, Sukachev D D, Kolachevsky N N (Lebedev Physical Institute, Russian Academy of Sciences, Moscow) "Ultracold lanthanides: from optical clock to a quantum simulator"; (2) Barmashova T V, Martiyanov K A, Makhalov V B (Institute of Applied Physics, Russian Academy of Sciences, Nizhny Novgorod), Turlapov A V (Institute of Applied Physics, Russian Academy of Sciences, Nizhny Novgorod; Lobachevsky State University of Nizhny Novgorod, Nizhny Novgorod) "Fermi liquid to Bose condensate crossover in a two-dimensional ultracold gas experiment"; (3) Taichenachev A V, Yudin V I, Bagayev S N (Institute of Laser Physics, Siberian Branch of the Russian Academy of Sciences, Novosibirsk; Novosibirsk State University, Novosibirsk) "Ultraprecise optical frequency standards based on ultracold atoms: state of the art and prospects"; (4) Ryabtsev I I, Beterov I I, Tretyakov D B, Entin V M, Yakshina E A (Rzhanov Institute of Semiconductor Physics, Siberian Branch of the Russian Academy of Sciences, Novosibirsk; Novosibirsk State University, Novosibirsk) "Spectroscopy of cold rubidium Rydberg atoms for applications in quantum information". • Ultracold lanthanides: from optical clock to a quantum simulator, G A Vishnyakova, A A Golovizin, E S Kalganova, V N Sorokin, D D Sukachev, D O Tregubov, K Yu Khabarova, N N Kolachevsky Physics-Uspekhi, 2016, Volume 59, Number 2, Pages 168-173 • Fermi liquid-to-Bose condensate crossover in a two-dimensional ultracold gas experiment, T V Barmashova, K A Mart'yanov, V B Makhalov, A V Turlapov Physics-Uspekhi, 2016, Volume 59, Number 2, Pages 174-183 • Ultraprecise optical frequency standards based on ultracold atoms: state of the art and prospects, A V Taichenachev, V I Yudin, S N Bagayev Physics-Uspekhi, 2016, Volume 59, Number 2, Pages 184-195 • Spectroscopy of cold rubidium Rydberg atoms for applications in quantum information, I I Ryabtsev, I I Beterov, D B Tret'yakov, V M Èntin, E A Yakshina Physics-Uspekhi, 2016, Volume 59, Number 2, Pages 196-208

Monte Carlo simulation of the influence of pressure and target-substrate distance on the sputtering process for metal and semiconductor layers

NASA Astrophysics Data System (ADS)

Bouazza, Abdelkader; Settaouti, Abderrahmane

2016-07-01

The energy and the number of particles arriving at the substrate during physical vapor deposition (PVD) are in close relation with divers parameters. In this work, we present the influence of the distance between the target and substrate and the gas pressure in the sputtering process of deposited layers of metals (Cu, Al and Ag) and semiconductors (Ge, Te and Si) for substrate diameter of 40 cm and target diameter of 5 cm. The nascent sputter flux, the flux of the atoms and their energy arriving at the substrate have been simulated by Monte Carlo codes. A good agreement between previous works of other groups and our simulations for sputter pressures (0.3-1 Pa) and target-substrate distances (8-20 cm) is obtained.

Experimental benchmark for an improved simulation of absolute soft-x-ray emission from polystyrene targets irradiated with the Nike laser.

PubMed

Weaver, J L; Busquet, M; Colombant, D G; Mostovych, A N; Feldman, U; Klapisch, M; Seely, J F; Brown, C; Holland, G

2005-02-04

Absolutely calibrated, time-resolved spectral intensity measurements of soft-x-ray emission (hnu approximately 0.1-1.0 keV) from laser-irradiated polystyrene targets are compared to radiation-hydrodynamic simulations that include our new postprocessor, Virtual Spectro. This new capability allows a unified, detailed treatment of atomic physics and radiative transfer in nonlocal thermodynamic equilibrium conditions for simple spectra from low-Z materials as well as complex spectra from high-Z materials. The excellent agreement (within a factor of approximately 1.5) demonstrates the powerful predictive capability of the codes for the complex conditions in the ablating plasma. A comparison to data with high spectral resolution (E/deltaE approximately 1000) emphasizes the importance of including radiation coupling in the quantitative simulation of emission spectra.

PDB file parser and structure class implemented in Python.

PubMed

Hamelryck, Thomas; Manderick, Bernard

2003-11-22

The biopython project provides a set of bioinformatics tools implemented in Python. Recently, biopython was extended with a set of modules that deal with macromolecular structure. Biopython now contains a parser for PDB files that makes the atomic information available in an easy-to-use but powerful data structure. The parser and data structure deal with features that are often left out or handled inadequately by other packages, e.g. atom and residue disorder (if point mutants are present in the crystal), anisotropic B factors, multiple models and insertion codes. In addition, the parser performs some sanity checking to detect obvious errors. The Biopython distribution (including source code and documentation) is freely available (under the Biopython license) from http://www.biopython.org

Analysis of soft x-ray emission spectra of laser-produced dysprosium, erbium and thulium plasmas

NASA Astrophysics Data System (ADS)

Sheil, John; Dunne, Padraig; Higashiguchi, Takeshi; Kos, Domagoj; Long, Elaine; Miyazaki, Takanori; O'Reilly, Fergal; O'Sullivan, Gerard; Sheridan, Paul; Suzuki, Chihiro; Sokell, Emma; White, Elgiva; Kilbane, Deirdre

2017-03-01

Soft x-ray emission spectra of dysprosium, erbium and thulium ions created in laser-produced plasmas were recorded with a flat-field grazing-incidence spectrometer in the 2.5-8 nm spectral range. The ions were produced using an Nd:YAG laser of 7 ns pulse duration and the spectra were recorded at various power densities. The experimental spectra were interpreted with the aid of the Cowan suite of atomic structure codes and the flexible atomic code. At wavelengths above 5.5 nm the spectra are dominated by overlapping n = 4 - n = 4 unresolved transition arrays from adjacent ion stages. Below 6 nm, n = 4 - n = 5 transitions also give rise to a series of interesting overlapping spectral features.

MC3, Version 1

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cawkwell, Marc Jon

2016-09-09

The MC3 code is used to perform Monte Carlo simulations in the isothermal-isobaric ensemble (constant number of particles, temperature, and pressure) on molecular crystals. The molecules within the periodic simulation cell are treated as rigid bodies, alleviating the requirement for a complex interatomic potential. Intermolecular interactions are described using generic, atom-centered pair potentials whose parameterization is taken from the literature [D. E. Williams, J. Comput. Chem., 22, 1154 (2001)] and electrostatic interactions arising from atom-centered, fixed, point partial charges. The primary uses of the MC3 code are the computation of i) the temperature and pressure dependence of lattice parameters andmore » thermal expansion coefficients, ii) tensors of elastic constants and compliances via the Parrinello and Rahman’s fluctuation formula [M. Parrinello and A. Rahman, J. Chem. Phys., 76, 2662 (1982)], and iii) the investigation of polymorphic phase transformations. The MC3 code is written in Fortran90 and requires LAPACK and BLAS linear algebra libraries to be linked during compilation. Computationally expensive loops are accelerated using OpenMP.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dey, Ritu; Ghosh, Joydeep; Chowdhuri, M. B.

Neutral particle behavior in Aditya tokamak, which has a circular poloidal ring limiter at one particular toroidal location, has been investigated using DEGAS2 code. The code is based on the calculation using Monte Carlo algorithms and is mainly used in tokamaks with divertor configuration. This code has been successfully implemented in Aditya tokamak with limiter configuration. The penetration of neutral hydrogen atom is studied with various atomic and molecular contributions and it is found that the maximum contribution comes from the dissociation processes. For the same, H α spectrum is also simulated which was matched with the experimental one. Themore » dominant contribution around 64% comes from molecular dissociation processes and neutral particle is generated by those processes have energy of ~ 2.0 eV. Furthermore, the variation of neutral hydrogen density and H α emissivity profile are analysed for various edge temperature profiles and found that there is not much changes in H α emission at the plasma edge with the variation of edge temperature (7 to 40 eV).« less

NLTE opacity calculations: C-Si and C-Ge mixtures

NASA Astrophysics Data System (ADS)

Jarrah, W.; Benredjem, D.; Pain, J.-C.; Dubau, J.

2017-09-01

The opacity is an important issue in the knowledge of the radiative properties of ICF and astrophysical plasmas. We present the opacity of dopants (silicon, germanium) embedded in the ablator of some ICF capsules. In recent works, Hill and Rose calculated the opacity of silicon in LTE and non-LTE plasmas, while Minguez and co-workers focused on the opacity of carbon. We have used the Cowan code to calculate the atomic structure of carbon, silicon and germanium in various ionic stages. The cross-sections of atomic processes (collisional excitation, collisional ionization) are obtained by fitting the values given by the code FAC to the Van Regemorter-like formulas of Sampson and Zhang. A corrected Gaunt factor is then obtained. A collisional-radiative code was developed in order to obtain the ionic populations, the level populations and the opacity. Line broadening and line shift are taken into account. The ionization potential depression is included in our calculations. The effect of a radiation field on the opacity is examined.

Handling of Atomic Data

NASA Astrophysics Data System (ADS)

Rauch, T.; Deetjen, J. L.

2003-01-01

State-of-the-art NLTE model atmosphere codes have arrived at a high level of ``numerical'' sophistication and are an adequate tool to analyze the available high-quality spectra from the infrared to the X-ray wavelength range. The computational capacities allow the calculation which include all elements from hydrogen up to the iron group and the lack of reliable atomic data has become a crucial problem for further progress. We summarize briefly the available sources of atomic data and how these are implemented in the Tübingen Model Atmosphere Package (TMAP).

Atomization and Mixing Study

NASA Technical Reports Server (NTRS)

Ferrenberg, A.; Hunt, K.; Duesberg, J.

1985-01-01

The primary objective was the obtainment of atomization and mixing performance data for a variety of typical liquid oxygen/hydrocarbon injector element designs. Such data are required to establish injector design criteria and to provide critical inputs to liquid rocket engine combustor performance and stability analysis, and computational codes and methods. Deficiencies and problems with the atomization test equipment were identified, and action initiated to resolve them. Test results of the gas/liquid mixing tests indicated that an assessment of test methods was required. A series of 71 liquid/liquid tests were performed.

Advances in antihydrogen physics.

PubMed

Charlton, Mike; Van der Werf, Dirk Peter

2015-01-01

The creation of cold antihydrogen atoms by the controlled combination of positrons and antiprotons has opened up a new window on fundamental physics. More recently, techniques have been developed that allow some antihydrogen atoms to be created at low enough kinetic energies that they can be held inside magnetic minimum neutral atom traps. With confinement times of many minutes possible, it has become feasible to perform experiments to probe the properties of the antiatom for the first time. We review the experimental progress in this area, outline some of the motivation for studying basic aspects of antimatter physics and provide an outlook of where we might expect this field to go in the coming years.

Observing heliospheric neutral atoms at 1 AU

NASA Astrophysics Data System (ADS)

Heerikhuisen, Jacob; Pogorelov, Nikolai; Florinski, Vladimir; Zank, Gary

2006-09-01

Although in situ observations of distant heliospheric plasma by the Voyagers has proven to be extremely enlightening, such point observations need to be complemented with global measurements taken remotely to obtain a complete picture of the heliosphere and local interstellar environment. Neutral atoms, with their contempt for magnetic fields, provide useful probes of the plasma that generated them. However, there will be a number of ambiguities in neutral atom readings that require a deeper understanding of the plasma processes generating neutral atoms, as well as the loss mechanisms on their flight to the observation point. We introduce a procedure for generating all-sky maps of energetic H-atoms, calculated directly in our Monte-Carlo neutral atom code. Results obtained for a self-consistent axisymmetric MHD-Boltzmann calculation, as well as several non-selfconsistent 3D sky maps, will be presented.

VizieR Online Data Catalog: Energy levels & transition rates for F-like ions (Si+, 2016)

NASA Astrophysics Data System (ADS)

Si, R.; Li, S.; Guo, X. L.; Chen, Z. B.; Brage, T.; Jonsson, P.; Wang, K.; Yan, J.; Chen, C. Y.; Zou, Y. M.

2017-01-01

For the multiconfiguration Dirac-Hartree-Fock (MCDHF) calculation we use the latest version of the GRASP2K code (Jonsson+ 2013CoPhC.184.2197J), while the many-body perturbation theory (MBPT) calculation is performed using the Flexible Atomic Code (FAC; Gu 2008CaJPh..86..675G). (2 data files).

The Chip-Scale Atomic Clock - Low-Power Physics Package

DTIC Science & Technology

2004-12-01

36th Annual Precise Time and Time Interval (PTTI) Meeting 339 THE CHIP-SCALE ATOMIC CLOCK – LOW-POWER PHYSICS PACKAGE R. Lutwak ...pdf/documents/ds-x72.pdf [2] R. Lutwak , D. Emmons, W. Riley, and R. M. Garvey, 2003, “The Chip-Scale Atomic Clock – Coherent Population Trapping vs...2002, Reston, Virginia, USA (U.S. Naval Observatory, Washington, D.C.), pp. 539-550. [3] R. Lutwak , D. Emmons, T. English, and W. Riley, 2004

Research Investigation Directed Toward Extending the Useful Range of the Electromagnetic Spectrum. [atomic spectra and electronic structure of alkali metals

NASA Technical Reports Server (NTRS)

Hartmann, S. R.; Happer, W.

1974-01-01

The report discusses completed and proposed research in atomic and molecular physics conducted at the Columbia Radiation Laboratory from July 1972 to June 1973. Central topics described include the atomic spectra and electronic structure of alkali metals and helium, molecular microwave spectroscopy, the resonance physics of photon echoes in some solid state systems (including Raman echoes, superradiance, and two photon absorption), and liquid helium superfluidity.

FROM THE HISTORY OF PHYSICS: The physics of a thermonuclear explosion of a normal-density liquefied deuterium sphere (On the impossibility of a spherically symmetric thermonuclear explosion in liquid deuterium at normal density)

NASA Astrophysics Data System (ADS)

Marchuk, Gurii I.; Imshennik, Vladimir S.; Basko, Mikhail M.

2009-03-01

The hydrodynamic problem of a thermonuclear explosion in a sphere of normal-density liquid deuterium was solved (Institute for Physics and Power Engineering, Obninsk) in 1952-1954 in the framework of the Soviet Atomic Project. The principal result was that the explosion shockwave in deuterium strongly decayed because of radiation energy loss and nonlocal energy release by fast neutrons. At that time, this negative result implied in essence that the straightforward approach to creating a thermonuclear weapon was in fact a blind alley. This paper describes a numerical solution to the stated problem, obtained with the modern DEIRA code developed for numerical modeling of inertially confined fusion. Detailed numerical calculations have confirmed the above 'historic' result and shed additional light on the physical causes of the detonation wave decay. The most pernicious factor is the radiation energy loss due to the combined effect of bremsstrahlung and the inverse Compton scattering of the emitted photons on the hot electrons. The impact of energy transfer by fast neutrons — which was already quite adequately accounted for in the above-cited historical work — is less significant. We present a more rigorous (compared to that of the 1950s) study of the role of inverse Compton scattering for which, in particular, an independent analytic estimate is obtained.

A New Type of Atom Interferometry for Testing Fundamental Physics

NASA Astrophysics Data System (ADS)

Lorek, Dennis; Lämmerzahl, Claus; Wicht, Andreas

We present a new type of atom interferometer (AI) that provides a tool for ultra-high precision tests of fundamental physics. As an example we present how an AI based on highly charged hydrogen-like atoms is affected by gravitational waves (GW). A qualitative description of the quantum interferometric measurement principle is given, the modifications in the atomic Hamiltonian caused by the GW are presented, and the size of the resulting frequency shifts in hydrogen-like atoms is estimated. For a GW amplitude of h = 10-23 the frequency shift is of the order of 110μHz for an AI based on a 91-fold charged uranium ion. A frequency difference of this size can be resolved by current AIs in 1s.

Coherent Radiation in Atomic Systems

NASA Astrophysics Data System (ADS)

Sutherland, Robert Tyler

Over the last century, quantum mechanics has dramatically altered our understanding of light and matter. Impressively, exploring the relationship between the two continues to provide important insights into the physics of many-body systems. In this thesis, we add to this still growing field of study. Specifically, we discuss superradiant line-broadening and cooperative dipole-dipole interactions for cold atom clouds in the linear-optics regime. We then discuss how coherent radiation changes both the photon scattering properties and the excitation distribution of atomic arrays. After that, we explore the nature of superradiance in initially inverted clouds of multi-level atoms. Finally, we explore the physics of clouds with degenerate Zeeman ground states, and show that this creates quantum effects that fundamentally change the photon scattering of atomic ensembles.

Dependency graph for code analysis on emerging architectures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shashkov, Mikhail Jurievich; Lipnikov, Konstantin

Direct acyclic dependency (DAG) graph is becoming the standard for modern multi-physics codes.The ideal DAG is the true block-scheme of a multi-physics code. Therefore, it is the convenient object for insitu analysis of the cost of computations and algorithmic bottlenecks related to statistical frequent data motion and dymanical machine state.

Development of the US3D Code for Advanced Compressible and Reacting Flow Simulations

NASA Technical Reports Server (NTRS)

Candler, Graham V.; Johnson, Heath B.; Nompelis, Ioannis; Subbareddy, Pramod K.; Drayna, Travis W.; Gidzak, Vladimyr; Barnhardt, Michael D.

2015-01-01

Aerothermodynamics and hypersonic flows involve complex multi-disciplinary physics, including finite-rate gas-phase kinetics, finite-rate internal energy relaxation, gas-surface interactions with finite-rate oxidation and sublimation, transition to turbulence, large-scale unsteadiness, shock-boundary layer interactions, fluid-structure interactions, and thermal protection system ablation and thermal response. Many of the flows have a large range of length and time scales, requiring large computational grids, implicit time integration, and large solution run times. The University of Minnesota NASA US3D code was designed for the simulation of these complex, highly-coupled flows. It has many of the features of the well-established DPLR code, but uses unstructured grids and has many advanced numerical capabilities and physical models for multi-physics problems. The main capabilities of the code are described, the physical modeling approaches are discussed, the different types of numerical flux functions and time integration approaches are outlined, and the parallelization strategy is overviewed. Comparisons between US3D and the NASA DPLR code are presented, and several advanced simulations are presented to illustrate some of novel features of the code.

Images of Atoms.

ERIC Educational Resources Information Center

Wright, Tony

2003-01-01

Recommends using a simple image, such as the fuzzy atom ball to help students develop a useful understanding of the molecular world. Explains that the image helps students easily grasp ideas about atoms and molecules and leads naturally to more advanced ideas of atomic structure, chemical bonding, and quantum physics. (Author/NB)

Ignition and combustion characteristics of metallized propellants, phase 2

NASA Technical Reports Server (NTRS)

Mueller, D. C.; Turns, S. R.

1994-01-01

Experimental and analytical investigations focusing on aluminum/hydrocarbon gel droplet secondary atomization and its effects on gel-fueled rocket engine performance are being conducted. A single laser sheet sizing/velocimetry diagnostic technique, which should eliminate sizing bias in the data collection process, has been designed and constructed to overcome limitations of the two-color forward-scatter technique used in previous work. Calibration of this system is in progress and the data acquisition/validation code is being written. Narrow-band measurements of radiant emission, discussed in previous reports, will be used to determine if aluminum ignition has occurred in a gel droplet. A one-dimensional model of a gel-fueled rocket combustion chamber, described in earlier reports, has been exercised in conjunction with a two-dimensional, two-phase nozzle code to predict the performance of an aluminum/hydrocarbon fueled engine. Estimated secondary atomization effects on propellant burnout distance, condensed particle radiation losses to the chamber walls, and nozzle two phase flow losses are also investigated. Calculations indicate that only modest secondary atomization is required to significantly reduce propellant burnout distances, aluminum oxide residual size, and radiation heat losses. Radiation losses equal to approximately 2-13 percent of the energy released during combustion were estimated, depending on secondary atomization intensity. A two-dimensional, two-phase nozzle code was employed to estimate radiation and nozzle two phase flow effects on overall engine performance. Radiation losses yielded a one percent decrease in engine Isp. Results also indicate that secondary atomization may have less effect on two-phase losses than it does on propellant burnout distance and no effect if oxide particle coagulation and shear induced droplet breakup govern oxide particle size. Engine Isp was found to decrease from 337.4 to 293.7 seconds as gel aluminum mass loading was varied from 0-70 wt percent. Engine Isp efficiencies, accounting for radiation and two phase flow effects, on the order of 0.946 were calculated for a 60 wt percent gel, assuming a fragmentation ratio of five.

The physics of interstellar shock waves

NASA Technical Reports Server (NTRS)

Shull, J. Michael; Draine, Bruce T.

1987-01-01

This review discusses the observations and theoretical models of interstellar shock waves, in both diffuse cloud and molecular cloud environments. It summarizes the relevant gas dynamics, atomic, molecular and grain processes, radiative transfer, and physics of radiative and magnetic precursors in shock models. It then describes the importance of shocks for observations, diagnostics, and global interstellar dynamics. It concludes with current research problems and data needs for atomic, molecular and grain physics.

ATOMIC PHYSICS, AN AUTOINSTRUCTIONAL PROGRAM, VOLUME 3, SUPPLEMENT.

ERIC Educational Resources Information Center

DETERLINE, WILLIAM A.; KLAUS, DAVID J.

THE AUTOINSTRUCTIONAL MATERIALS IN THIS TEXT WERE PREPARED FOR USE IN AN EXPERIMENTAL STUDY, OFFERING SELF-TUTORING MATERIAL FOR LEARNING ATOMIC PHYSICS. THE TOPICS COVERED ARE (1) NUCLEAR BINDING ENERGY, (2) DISCOVERY OF RADIOACTIVITY, (3) RADIOACTIVE RADIATIONS, (4) ALPHA AND BETA DECAY, (5) BETA DECAY REACTIONS, (6) RADIOACTIVE DATING AND…

Precisely detecting atomic position of atomic intensity images.

PubMed

Wang, Zhijun; Guo, Yaolin; Tang, Sai; Li, Junjie; Wang, Jincheng; Zhou, Yaohe

2015-03-01

We proposed a quantitative method to detect atomic position in atomic intensity images from experiments such as high-resolution transmission electron microscopy, atomic force microscopy, and simulation such as phase field crystal modeling. The evaluation of detection accuracy proves the excellent performance of the method. This method provides a chance to precisely determine atomic interactions based on the detected atomic positions from the atomic intensity image, and hence to investigate the related physical, chemical and electrical properties. Copyright © 2014 Elsevier B.V. All rights reserved.

Recent improvements of reactor physics codes in MHI

NASA Astrophysics Data System (ADS)

Kosaka, Shinya; Yamaji, Kazuya; Kirimura, Kazuki; Kamiyama, Yohei; Matsumoto, Hideki

2015-12-01

This paper introduces recent improvements for reactor physics codes in Mitsubishi Heavy Industries, Ltd(MHI). MHI has developed a new neutronics design code system Galaxy/Cosmo-S(GCS) for PWR core analysis. After TEPCO's Fukushima Daiichi accident, it is required to consider design extended condition which has not been covered explicitly by the former safety licensing analyses. Under these circumstances, MHI made some improvements for GCS code system. A new resonance calculation model of lattice physics code and homogeneous cross section representative model for core simulator have been developed to apply more wide range core conditions corresponding to severe accident status such like anticipated transient without scram (ATWS) analysis and criticality evaluation of dried-up spent fuel pit. As a result of these improvements, GCS code system has very wide calculation applicability with good accuracy for any core conditions as far as fuel is not damaged. In this paper, the outline of GCS code system is described briefly and recent relevant development activities are presented.

Recent improvements of reactor physics codes in MHI

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kosaka, Shinya, E-mail: shinya-kosaka@mhi.co.jp; Yamaji, Kazuya; Kirimura, Kazuki

2015-12-31

This paper introduces recent improvements for reactor physics codes in Mitsubishi Heavy Industries, Ltd(MHI). MHI has developed a new neutronics design code system Galaxy/Cosmo-S(GCS) for PWR core analysis. After TEPCO’s Fukushima Daiichi accident, it is required to consider design extended condition which has not been covered explicitly by the former safety licensing analyses. Under these circumstances, MHI made some improvements for GCS code system. A new resonance calculation model of lattice physics code and homogeneous cross section representative model for core simulator have been developed to apply more wide range core conditions corresponding to severe accident status such like anticipatedmore » transient without scram (ATWS) analysis and criticality evaluation of dried-up spent fuel pit. As a result of these improvements, GCS code system has very wide calculation applicability with good accuracy for any core conditions as far as fuel is not damaged. In this paper, the outline of GCS code system is described briefly and recent relevant development activities are presented.« less

Experimental methods of molecular matter-wave optics.

PubMed

Juffmann, Thomas; Ulbricht, Hendrik; Arndt, Markus

2013-08-01

We describe the state of the art in preparing, manipulating and detecting coherent molecular matter. We focus on experimental methods for handling the quantum motion of compound systems from diatomic molecules to clusters or biomolecules.Molecular quantum optics offers many challenges and innovative prospects: already the combination of two atoms into one molecule takes several well-established methods from atomic physics, such as for instance laser cooling, to their limits. The enormous internal complexity that arises when hundreds or thousands of atoms are bound in a single organic molecule, cluster or nanocrystal provides a richness that can only be tackled by combining methods from atomic physics, chemistry, cluster physics, nanotechnology and the life sciences.We review various molecular beam sources and their suitability for matter-wave experiments. We discuss numerous molecular detection schemes and give an overview over diffraction and interference experiments that have already been performed with molecules or clusters.Applications of de Broglie studies with composite systems range from fundamental tests of physics up to quantum-enhanced metrology in physical chemistry, biophysics and the surface sciences.Nanoparticle quantum optics is a growing field, which will intrigue researchers still for many years to come. This review can, therefore, only be a snapshot of a very dynamical process.

Simulation of orientational coherent effects via Geant4

NASA Astrophysics Data System (ADS)

Bagli, E.; Asai, M.; Brandt, D.; Dotti, A.; Guidi, V.; Verderi, M.; Wright, D.

2017-10-01

Simulation of orientational coherent effects via Geant4 beam manipulation of high-and very-high-energy particle beams is a hot topic in accelerator physics. Coherent effects of ultra-relativistic particles in bent crystals allow the steering of particle trajectories thanks to the strong electrical field generated between atomic planes. Recently, a collimation experiment with bent crystals was carried out at the CERN-LHC, paving the way to the usage of such technology in current and future accelerators. Geant4 is a widely used object-oriented tool-kit for the Monte Carlo simulation of the interaction of particles with matter in high-energy physics. Moreover, its areas of application include also nuclear and accelerator physics, as well as studies in medical and space science. We present the first Geant4 extension for the simulation of orientational effects in straight and bent crystals for high energy charged particles. The model allows the manipulation of particle trajectories by means of straight and bent crystals and the scaling of the cross sections of hadronic and electromagnetic processes for channeled particles. Based on such a model, an extension of the Geant4 toolkit has been developed. The code and the model have been validated by comparison with published experimental data regarding the deflection efficiency via channeling and the variation of the rate of inelastic nuclear interactions.

Current Trends in Atomic Spectroscopy.

ERIC Educational Resources Information Center

Wynne, James J.

1983-01-01

Atomic spectroscopy is the study of atoms/ions through their interaction with electromagnetic radiation, in particular, interactions in which radiation is absorbed or emitted with an internal rearrangement of the atom's electrons. Discusses nature of this field, its status and future, and how it is applied to other areas of physics. (JN)

The influence of atomic alignment on absorption and emission spectroscopy

NASA Astrophysics Data System (ADS)

Zhang, Heshou; Yan, Huirong; Richter, Philipp

2018-06-01

Spectroscopic observations play essential roles in astrophysics. They are crucial for determining physical parameters in the universe, providing information about the chemistry of various astronomical environments. The proper execution of the spectroscopic analysis requires accounting for all the physical effects that are compatible to the signal-to-noise ratio. We find in this paper the influence on spectroscopy from the atomic/ground state alignment owing to anisotropic radiation and modulated by interstellar magnetic field, has significant impact on the study of interstellar gas. In different observational scenarios, we comprehensively demonstrate how atomic alignment influences the spectral analysis and provide the expressions for correcting the effect. The variations are even more pronounced for multiplets and line ratios. We show the variation of the deduced physical parameters caused by the atomic alignment effect, including alpha-to-iron ratio ([X/Fe]) and ionisation fraction. Synthetic observations are performed to illustrate the visibility of such effect with current facilities. A study of PDRs in ρ Ophiuchi cloud is presented to demonstrate how to account for atomic alignment in practice. Our work has shown that due to its potential impact, atomic alignment has to be included in an accurate spectroscopic analysis of the interstellar gas with current observational capability.

Power Play, Laser Style

NASA Technical Reports Server (NTRS)

1998-01-01

Under a NASA SBIR (Small Business Innovation Research) SDL, Inc., has developed the TC40 Single-Frequency Continuously Tunable 500 mw Laser Diode System. This is the first commercially available single frequency diode laser system that offers the broad tunability and the high powers needed for atomic cooling and trapping as well as a variety of atomic spectroscopy techniques. By greatly decreasing both the equipment and the costs of entry, the TC40 enables researchers to pursue some of the most interesting areas of physical chemistry, biochemistry, and atomic physics.

The displacement effect of a fluorine atom in CaF2 on the band structure

NASA Astrophysics Data System (ADS)

Mir, A.; Zaoui, A.; Bensaid, D.

2018-05-01

We obtained the results for each configuration [100], [110] and [111] and each configuration contains two atoms of calcium and four fluorine atoms with lattice type B. This study was made by a code that is based on the DFT called wien2k. The results obtained are in good agreement with the experiment. For CaF2, an important variation of the fluoride ions concentration in CaF2 after displacement has been observed on the map of e-Density. The interpretation of the results is based on the existence of an important number of defects which are created by changing the atomic positions inside of sub lattice.

SHARP User Manual

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yu, Y. Q.; Shemon, E. R.; Thomas, J. W.

SHARP is an advanced modeling and simulation toolkit for the analysis of nuclear reactors. It is comprised of several components including physical modeling tools, tools to integrate the physics codes for multi-physics analyses, and a set of tools to couple the codes within the MOAB framework. Physics modules currently include the neutronics code PROTEUS, the thermal-hydraulics code Nek5000, and the structural mechanics code Diablo. This manual focuses on performing multi-physics calculations with the SHARP ToolKit. Manuals for the three individual physics modules are available with the SHARP distribution to help the user to either carry out the primary multi-physics calculationmore » with basic knowledge or perform further advanced development with in-depth knowledge of these codes. This manual provides step-by-step instructions on employing SHARP, including how to download and install the code, how to build the drivers for a test case, how to perform a calculation and how to visualize the results. Since SHARP has some specific library and environment dependencies, it is highly recommended that the user read this manual prior to installing SHARP. Verification tests cases are included to check proper installation of each module. It is suggested that the new user should first follow the step-by-step instructions provided for a test problem in this manual to understand the basic procedure of using SHARP before using SHARP for his/her own analysis. Both reference output and scripts are provided along with the test cases in order to verify correct installation and execution of the SHARP package. At the end of this manual, detailed instructions are provided on how to create a new test case so that user can perform novel multi-physics calculations with SHARP. Frequently asked questions are listed at the end of this manual to help the user to troubleshoot issues.« less

Physics Division annual review, 1 April 1980-31 March 1981

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1982-06-01

Progress in nuclear physics research is reported in the following areas: medium-energy physics (pion reaction mechanisms, high-resolution studies and nuclear structure, and two-nucleon physics with pions and electrons); heavy-ion research at the tandem and superconducting linear accelerator (resonant structure in heavy-ion reactions, fusion cross sections, high angular momentum states in nuclei, and reaction mechanisms and distributions of reaction strengths); charged-particle research; neutron and photonuclear physics; theoretical physics (heavy-ion direct-reaction theory, nuclear shell theory and nuclear structure, nuclear matter and nuclear forces, intermediate-energy physics, microscopic calculations of high-energy collisions of heavy ions, and light ion direct reactions); the superconducting linac; acceleratormore » operations; and GeV electron linac. Progress in atomic and molecular physics research is reported in the following areas: dissociation and other interactions of energetic molecular ions in solid and gaseous targets, beam-foil research and collision dynamics of heavy ions, photoionization- photoelectron research, high-resolution laser rf spectroscopy with atomic and molecular beams, moessbauer effect research, and theoretical atomic physics. Studies on interactions of energetic particles with solids are also described. Publications are listed. (WHK)« less

Neutron displacement cross-sections for tantalum and tungsten at energies up to 1 GeV

NASA Astrophysics Data System (ADS)

Broeders, C. H. M.; Konobeyev, A. Yu.; Villagrasa, C.

2005-06-01

The neutron displacement cross-section has been evaluated for tantalum and tungsten at energies from 10 -5 eV up to 1 GeV. The nuclear optical model, the intranuclear cascade model combined with the pre-equilibrium and evaporation models were used for the calculations. The number of defects produced by recoil atoms nuclei in materials was calculated by the Norgett, Robinson, Torrens model and by the approach combining calculations using the binary collision approximation model and the results of the molecular dynamics simulation. The numerical calculations were done using the NJOY code, the ECIS96 code, the MCNPX code and the IOTA code.

Physical Activity and Influenza-Coded Outpatient Visits, a Population-Based Cohort Study

PubMed Central

Siu, Eric; Campitelli, Michael A.; Kwong, Jeffrey C.

2012-01-01

Background Although the benefits of physical activity in preventing chronic medical conditions are well established, its impacts on infectious diseases, and seasonal influenza in particular, are less clearly defined. We examined the association between physical activity and influenza-coded outpatient visits, as a proxy for influenza infection. Methodology/Principal Findings We conducted a cohort study of Ontario respondents to Statistics Canada’s population health surveys over 12 influenza seasons. We assessed physical activity levels through survey responses, and influenza-coded physician office and emergency department visits through physician billing claims. We used logistic regression to estimate the risk of influenza-coded outpatient visits during influenza seasons. The cohort comprised 114,364 survey respondents who contributed 357,466 person-influenza seasons of observation. Compared to inactive individuals, moderately active (OR 0.83; 95% CI 0.74–0.94) and active (OR 0.87; 95% CI 0.77–0.98) individuals were less likely to experience an influenza-coded visit. Stratifying by age, the protective effect of physical activity remained significant for individuals <65 years (active OR 0.86; 95% CI 0.75–0.98, moderately active: OR 0.85; 95% CI 0.74–0.97) but not for individuals ≥65 years. The main limitations of this study were the use of influenza-coded outpatient visits rather than laboratory-confirmed influenza as the outcome measure, the reliance on self-report for assessing physical activity and various covariates, and the observational study design. Conclusion/Significance Moderate to high amounts of physical activity may be associated with reduced risk of influenza for individuals <65 years. Future research should use laboratory-confirmed influenza outcomes to confirm the association between physical activity and influenza. PMID:22737242

Energy levels, radiative rates and electron impact excitation rates for transitions in He-like Ga XXX, Ge XXXI, As XXXII, Se XXXIII and Br XXXIV

NASA Astrophysics Data System (ADS)

Aggarwal, Kanti M.; Keenan, Francis P.

2013-04-01

We report calculations of energy levels, radiative rates and electron impact excitation cross sections and rates for transitions in He-like Ga XXX, Ge XXXI, As XXXII, Se XXXIII and Br XXXIV. The grasp (general-purpose relativistic atomic structure package) is adopted for calculating energy levels and radiative rates. For determining the collision strengths, and subsequently the excitation rates, the Dirac atomic R-matrix code (darc) is used. Oscillator strengths, radiative rates and line strengths are reported for all E1, E2, M1 and M2 transitions among the lowest 49 levels of each ion. Additionally, theoretical lifetimes are provided for all 49 levels of the above five ions. Collision strengths are averaged over a Maxwellian velocity distribution and the effective collision strengths obtained listed over a wide temperature range up to 108 K. Comparisons are made with similar data obtained using the flexible atomic code (fac) to highlight the importance of resonances, included in calculations with darc, in the determination of effective collision strengths. Discrepancies between the collision strengths from darc and fac, particularly for some forbidden transitions, are also discussed. Finally, discrepancies between the present results for effective collision strengths with the darc code and earlier semi-relativistic R-matrix data are noted over a wide range of electron temperatures for many transitions in all ions.

Final Technical Report for SBIR entitled Four-Dimensional Finite-Orbit-Width Fokker-Planck Code with Sources, for Neoclassical/Anomalous Transport Simulation of Ion and Electron Distributions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harvey, R. W.; Petrov, Yu. V.

2013-12-03

Within the US Department of Energy/Office of Fusion Energy magnetic fusion research program, there is an important whole-plasma-modeling need for a radio-frequency/neutral-beam-injection (RF/NBI) transport-oriented finite-difference Fokker-Planck (FP) code with combined capabilities for 4D (2R2V) geometry near the fusion plasma periphery, and computationally less demanding 3D (1R2V) bounce-averaged capabilities for plasma in the core of fusion devices. Demonstration of proof-of-principle achievement of this goal has been carried out in research carried out under Phase I of the SBIR award. Two DOE-sponsored codes, the CQL3D bounce-average Fokker-Planck code in which CompX has specialized, and the COGENT 4D, plasma edge-oriented Fokker-Planck code whichmore » has been constructed by Lawrence Livermore National Laboratory and Lawrence Berkeley Laboratory scientists, where coupled. Coupling was achieved by using CQL3D calculated velocity distributions including an energetic tail resulting from NBI, as boundary conditions for the COGENT code over the two-dimensional velocity space on a spatial interface (flux) surface at a given radius near the plasma periphery. The finite-orbit-width fast ions from the CQL3D distributions penetrated into the peripheral plasma modeled by the COGENT code. This combined code demonstrates the feasibility of the proposed 3D/4D code. By combining these codes, the greatest computational efficiency is achieved subject to present modeling needs in toroidally symmetric magnetic fusion devices. The more efficient 3D code can be used in its regions of applicability, coupled to the more computationally demanding 4D code in higher collisionality edge plasma regions where that extended capability is necessary for accurate representation of the plasma. More efficient code leads to greater use and utility of the model. An ancillary aim of the project is to make the combined 3D/4D code user friendly. Achievement of full-coupling of these two Fokker-Planck codes will advance computational modeling of plasma devices important to the USDOE magnetic fusion energy program, in particular the DIII-D tokamak at General Atomics, San Diego, the NSTX spherical tokamak at Princeton, New Jersey, and the MST reversed-field-pinch Madison, Wisconsin. The validation studies of the code against the experiments will improve understanding of physics important for magnetic fusion, and will increase our design capabilities for achieving the goals of the International Tokamak Experimental Reactor (ITER) project in which the US is a participant and which seeks to demonstrate at least a factor of five in fusion power production divided by input power.« less

Close encounters with DNA

PubMed Central

Maffeo, C.; Yoo, J.; Comer, J.; Wells, D. B.; Luan, B.; Aksimentiev, A.

2014-01-01

Over the past ten years, the all-atom molecular dynamics method has grown in the scale of both systems and processes amenable to it and in its ability to make quantitative predictions about the behavior of experimental systems. The field of computational DNA research is no exception, witnessing a dramatic increase in the size of systems simulated with atomic resolution, the duration of individual simulations and the realism of the simulation outcomes. In this topical review, we describe the hallmark physical properties of DNA from the perspective of all-atom simulations. We demonstrate the amazing ability of such simulations to reveal the microscopic physical origins of experimentally observed phenomena and we review the frustrating limitations associated with imperfections of present atomic force fields and inadequate sampling. The review is focused on the following four physical properties of DNA: effective electric charge, response to an external mechanical force, interaction with other DNA molecules and behavior in an external electric field. PMID:25238560

Close encounters with DNA.

PubMed

Maffeo, C; Yoo, J; Comer, J; Wells, D B; Luan, B; Aksimentiev, A

2014-10-15

Over the past ten years, the all-atom molecular dynamics method has grown in the scale of both systems and processes amenable to it and in its ability to make quantitative predictions about the behavior of experimental systems. The field of computational DNA research is no exception, witnessing a dramatic increase in the size of systems simulated with atomic resolution, the duration of individual simulations and the realism of the simulation outcomes. In this topical review, we describe the hallmark physical properties of DNA from the perspective of all-atom simulations. We demonstrate the amazing ability of such simulations to reveal the microscopic physical origins of experimentally observed phenomena. We also discuss the frustrating limitations associated with imperfections of present atomic force fields and inadequate sampling. The review is focused on the following four physical properties of DNA: effective electric charge, response to an external mechanical force, interaction with other DNA molecules and behavior in an external electric field.

Status of LANL Efforts to Effectively Use Sequoia

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nystrom, William David

2015-05-14

Los Alamos National Laboratory (LANL) is currently working on 3 new production applications, VPC, xRage, and Pagosa. VPIC was designed to be a 3D relativist, electromagnetic Particle-In-Cell code for plasma simulation. xRage, a 3D AMR mesh amd multi physics hydro code. Pagosa, is a 3D structured mesh and multi physics hydro code.

Braiding by Majorana tracking and long-range CNOT gates with color codes

NASA Astrophysics Data System (ADS)

Litinski, Daniel; von Oppen, Felix

2017-11-01

Color-code quantum computation seamlessly combines Majorana-based hardware with topological error correction. Specifically, as Clifford gates are transversal in two-dimensional color codes, they enable the use of the Majoranas' non-Abelian statistics for gate operations at the code level. Here, we discuss the implementation of color codes in arrays of Majorana nanowires that avoid branched networks such as T junctions, thereby simplifying their realization. We show that, in such implementations, non-Abelian statistics can be exploited without ever performing physical braiding operations. Physical braiding operations are replaced by Majorana tracking, an entirely software-based protocol which appropriately updates the Majoranas involved in the color-code stabilizer measurements. This approach minimizes the required hardware operations for single-qubit Clifford gates. For Clifford completeness, we combine color codes with surface codes, and use color-to-surface-code lattice surgery for long-range multitarget CNOT gates which have a time overhead that grows only logarithmically with the physical distance separating control and target qubits. With the addition of magic state distillation, our architecture describes a fault-tolerant universal quantum computer in systems such as networks of tetrons, hexons, or Majorana box qubits, but can also be applied to nontopological qubit platforms.

Recent Development of IMP LECR3 Ion Source

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Z.M.; Zhao, H.W.; Li, J.Y.

2005-03-15

18GHz microwave has been fed to the LECR3 ion source to produce intense highly charged ion beams although this ion source was designed for 14.5GHz. Then 1.1 emA Ar8+ and 325 e{mu}A Ar11+ were obtained at 18GHz. During the source running for atomic physics experiment, some higher charge state ion beams such as Ar17+ and Ar18+ were detected and have been validated by atomic physics method. Furthermore, a few special gases, e.g. SiH4 and SF6, were tested on LECR3 ion source to produce required ion beams to satisfy the requirements of atomic physics experiments.

An analytical benchmark and a Mathematica program for MD codes: Testing LAMMPS on the 2nd generation Brenner potential

NASA Astrophysics Data System (ADS)

Favata, Antonino; Micheletti, Andrea; Ryu, Seunghwa; Pugno, Nicola M.

2016-10-01

An analytical benchmark and a simple consistent Mathematica program are proposed for graphene and carbon nanotubes, that may serve to test any molecular dynamics code implemented with REBO potentials. By exploiting the benchmark, we checked results produced by LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) when adopting the second generation Brenner potential, we made evident that this code in its current implementation produces results which are offset from those of the benchmark by a significant amount, and provide evidence of the reason.

Modeling dynamic plasmas driven by ultraintense nano-focused x-ray laser pulses in solid iron targets

NASA Astrophysics Data System (ADS)

Royle, Ryan; Sentoku, Yasuhiko; Mancini, Roberto

2017-10-01

The hard x-ray free electron laser has proven to be a valuable tool for high energy density (HED) physics as it is able to produce well-characterized samples of HED matter at exactly solid density and homogeneous temperatures. However, if the x-ray pulses are focused to sub-micron spot sizes, where peak intensities can exceed 1020 W/cm2, the plasmas driven by sources of non-thermal photoelectrons and Auger electrons can be highly dynamic and so cannot be modeled by atomic kinetics or fluid codes. We apply the 2D/3D particle-in-cell code, PICLS-which has been extended with numerous physics models to enable the simulation of XFEL-driven plasmas-to the modeling of such dynamic plasmas driven by nano-focused XFEL pulses in solid iron targets. In the case of the smallest focal spot investigated of just 100 nm in diameter, keV plasmas induce strong radial E-fields that accelerate keV ions radially as well as sheath fields that accelerate surface ions to hundreds of keV. The heated spot, which is initially larger than the laser spot due to the kinetic nature of the fast Auger electrons, expands as ion and electron waves propagate radially, leaving a low density region along the laser axis. This research was supported by the US DOE-OFES under Grant No. DE-SC0008827, the DOE-NNSA under Grant No. DE-NA0002075, and the JSPS KAKENHI under Grant No. JP15K21767.

Theoretical and experimental studies in ultraviolet solar physics

NASA Technical Reports Server (NTRS)

Parkinson, W. H.; Reeves, E. M.

1975-01-01

The processes and parameters in atomic and molecular physics that are relevant to solar physics are investigated. The areas covered include: (1) measurement of atomic and molecular parameters that contribute to discrete and continous sources of opacity and abundance determinations in the sun; (2) line broadening and scattering phenomena; and (3) development of an ion beam spectroscopic source which is used for the measurement of electron excitation cross sections of transition region and coronal ions.

Cold atom quantum sensors for space

NASA Astrophysics Data System (ADS)

Singh, Yeshpal

2016-07-01

Quantum sensors based on cold atoms offer the opportunity to perform highly accurate measurements of physical phenomena related to time, gravity and rotation. The deployment of such technologies in the microgravity environment of space may enable further enhancement of their performance, whilst permitting the detection of these physical phenomena over much larger scales than is possible with a ground-based instrument. In this talk, I will present an overview of the activities of the UK National Quantum Hub in Sensors and Metrology in developing cold atoms technology for space. Our activities are focused in two main areas: optical clocks and atom interferometers. I will also discuss our contributions to recent initiatives including STE-QUEST and AI-GOAT, the ESA/NASA initiative aiming at an atom interferometer gravitational wave detector in space.

Towards measuring the semantic capacity of a physical medium demonstrated with elementary cellular automata.

PubMed

Dittrich, Peter

2018-02-01

The organic code concept and its operationalization by molecular codes have been introduced to study the semiotic nature of living systems. This contribution develops further the idea that the semantic capacity of a physical medium can be measured by assessing its ability to implement a code as a contingent mapping. For demonstration and evaluation, the approach is applied to a formal medium: elementary cellular automata (ECA). The semantic capacity is measured by counting the number of ways codes can be implemented. Additionally, a link to information theory is established by taking multivariate mutual information for quantifying contingency. It is shown how ECAs differ in their semantic capacities, how this is related to various ECA classifications, and how this depends on how a meaning is defined. Interestingly, if the meaning should persist for a certain while, the highest semantic capacity is found in CAs with apparently simple behavior, i.e., the fixed-point and two-cycle class. Synergy as a predictor for a CA's ability to implement codes can only be used if context implementing codes are common. For large context spaces with sparse coding contexts synergy is a weak predictor. Concluding, the approach presented here can distinguish CA-like systems with respect to their ability to implement contingent mappings. Applying this to physical systems appears straight forward and might lead to a novel physical property indicating how suitable a physical medium is to implement a semiotic system. Copyright © 2017 Elsevier B.V. All rights reserved.

Porting plasma physics simulation codes to modern computing architectures using the libmrc framework

NASA Astrophysics Data System (ADS)

Germaschewski, Kai; Abbott, Stephen

2015-11-01

Available computing power has continued to grow exponentially even after single-core performance satured in the last decade. The increase has since been driven by more parallelism, both using more cores and having more parallelism in each core, e.g. in GPUs and Intel Xeon Phi. Adapting existing plasma physics codes is challenging, in particular as there is no single programming model that covers current and future architectures. We will introduce the open-source libmrc framework that has been used to modularize and port three plasma physics codes: The extended MHD code MRCv3 with implicit time integration and curvilinear grids; the OpenGGCM global magnetosphere model; and the particle-in-cell code PSC. libmrc consolidates basic functionality needed for simulations based on structured grids (I/O, load balancing, time integrators), and also introduces a parallel object model that makes it possible to maintain multiple implementations of computational kernels, on e.g. conventional processors and GPUs. It handles data layout conversions and enables us to port performance-critical parts of a code to a new architecture step-by-step, while the rest of the code can remain unchanged. We will show examples of the performance gains and some physics applications.

ATOMIC PHYSICS, AN AUTOINSTRUCTIONAL PROGRAM, VOLUME 4, SUPPLEMENT.

ERIC Educational Resources Information Center

DETERLINE, WILLIAM A.; KLAUS, DAVID J.

THE AUTOINSTRUCTIONAL MATERIALS IN THIS TEXT WERE PREPARED FOR USE IN AN EXPERIMENTAL STUDY, OFFERING SELF-TUTORING MATERIAL FOR LEARNING ATOMIC PHYSICS. THE TOPICS COVERED ARE (1) RADIATION USES AND NUCLEAR FISSION, (2) NUCLEAR REACTORS, (3) ENERGY FROM NUCLEAR REACTORS, (4) NUCLEAR EXPLOSIONS AND FUSION, (5) A COMPREHENSIVE REVIEW, AND (6) A…

AtomDB Progress Report: Atomic data and new models for X-ray spectroscopy.

NASA Astrophysics Data System (ADS)

Smith, Randall K.; Foster, Adam; Brickhouse, Nancy S.; Stancil, Phillip C.; Cumbee, Renata; Mullen, Patrick Dean; AtomDB Team

2018-06-01

The AtomDB project collects atomic data from both theoretical and observational/experimental sources, providing both a convenient interface (http://www.atomdb.org/Webguide/webguide.php) as well as providing input to spectral models for many types of astrophysical X-ray plasmas. We have released several updates to AtomDB in response to the Hitomi data, including new data for the Fe K complex, and have expanded the range of models available in AtomDB to include the Kronos charge exchange models from Mullen at al. (2016, ApJS, 224, 2). Combined with the previous AtomDB charge exchange model (http://www.atomdb.org/CX/), these data enable a velocity-dependent model for X-ray and EUV charge exchange spectra. We also present a new Kappa-distribution spectral model, enabling plasmas with non-Maxwellian electron distributions to be modeled with AtomDB. Tools are provided within pyAtomDB to explore and exploit these new plasma models. This presentation will review these enhancements and describe plans for the new few years of database and code development in preparation for XARM, Athena, and (hopefully) Arcus.

Testing Photoionization Calculations Using Chandra X-ray Spectra

NASA Technical Reports Server (NTRS)

Kallman, Tim

2008-01-01

A great deal of work has been devoted to the accumulation of accurate quantities describing atomic processes for use in analysis of astrophysical spectra. But in many situations of interest the interpretation of a quantity which is observed, such as a line flux, depends on the results of a modeling- or spectrum synthesis code. The results of such a code depends in turn on many atomic rates or cross sections, and the sensitivity of the observable quantity on the various rates and cross sections may be non-linear and if so cannot easily be derived analytically. In such cases the most practical approach to understanding the sensitivity of observables to atomic cross sections is to perform numerical experiments, by calculating models with various rates perturbed by random (but known) factors. In addition, it is useful to compare the results of such experiments with some sample observations, in order to focus attention on the rates which are of the greatest relevance to real observations. In this paper I will present some attempts to carry out this program, focussing on two sample datasets taken with the Chandra HETG. I will discuss the sensitivity of synthetic spectra to atomic data affecting ionization balance, temperature, and line opacity or emissivity, and discuss the implications for the ultimate goal of inferring astrophysical parameters.

VERAIn

DOE Office of Scientific and Technical Information (OSTI.GOV)

Simunovic, Srdjan

2015-02-16

CASL's modeling and simulation technology, the Virtual Environment for Reactor Applications (VERA), incorporates coupled physics and science-based models, state-of-the-art numerical methods, modern computational science, integrated uncertainty quantification (UQ) and validation against data from operating pressurized water reactors (PWRs), single-effect experiments, and integral tests. The computational simulation component of VERA is the VERA Core Simulator (VERA-CS). The core simulator is the specific collection of multi-physics computer codes used to model and deplete a LWR core over multiple cycles. The core simulator has a single common input file that drives all of the different physics codes. The parser code, VERAIn, converts VERAmore » Input into an XML file that is used as input to different VERA codes.« less

FROM THE HISTORY OF PHYSICS: The development of the first Soviet atomic bomb

NASA Astrophysics Data System (ADS)

Goncharov, German A.; Ryabev, Lev D.

2001-01-01

In the late 1930s and early 1940s, two remarkable physical phenomena — the fission of heavy nuclei and the chain fission reaction — were discovered, implying that a new powerful source of energy (nuclear fission energy) might become a practical possibility for mankind. At that time, however, the political situation in the world made the development of the atomic bomb the main objective of nuclear energy research in the countries involved. The first atomic bombs, notoriously used in the war against Japan, were produced by the United States of America only six and a half years after the discovery of fission. Four years later, the first Soviet atomic bomb was tested. This was a major step toward the establishment of nuclear parity which led to stability and global peace and thus greatly influenced the destiny of human kind. Based on documentary materials covering the period from 1939 to 1949, this paper traces the origin and evolution of the physical ideas behind the first Soviet atomic bomb and discusses the most important events associated with the project.

Interacting dark resonances with plasmonic meta-molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jha, Pankaj K.; Mrejen, Michael; Kim, Jeongmin

2014-09-15

Dark state physics has led to a variety of remarkable phenomena in atomic physics, quantum optics, and information theory. Here, we investigate interacting dark resonance type physics in multi-layered plasmonic meta-molecules. We theoretically demonstrate that these plasmonic meta-molecules exhibit sub-natural spectral response, analogous to conventional atomic four-level configuration, by manipulating the evanescent coupling between the bright and dark elements (plasmonic atoms). Using cascaded coupling, we show nearly 4-fold reduction in linewidth of the hybridized resonance compared to a resonantly excited single bright plasmonic atom with same absorbance. In addition, we engineered the geometry of the meta-molecules to realize efficient intramolecularmore » excitation transfer with nearly 80%, on resonant excitation, of the total absorption being localized at the second dark plasmonic atom. An analytical description of the spectral response of the structure is presented with full electrodynamics simulations to corroborate our results. Such multilayered meta-molecules can bring a new dimension to higher quality factor plasmonic resonance, efficient excitation transfer, wavelength demultiplexing, and enhanced non-linearity at nanoscale.« less

Polarization-dependent atomic dipole traps behind a circular aperture for neutral-atom quantum computing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gillen-Christandl, Katharina; Copsey, Bert D.

2011-02-15

The neutral-atom quantum computing community has successfully implemented almost all necessary steps for constructing a neutral-atom quantum computer. We present computational results of a study aimed at solving the remaining problem of creating a quantum memory with individually addressable sites for quantum computing. The basis of this quantum memory is the diffraction pattern formed by laser light incident on a circular aperture. Very close to the aperture, the diffraction pattern has localized bright and dark spots that can serve as red-detuned or blue-detuned atomic dipole traps. These traps are suitable for quantum computing even for moderate laser powers. In particular,more » for moderate laser intensities ({approx}100 W/cm{sup 2}) and comparatively small detunings ({approx}1000-10 000 linewidths), trap depths of {approx}1 mK and trap frequencies of several to tens of kilohertz are achieved. Our results indicate that these dipole traps can be moved by tilting the incident laser beams without significantly changing the trap properties. We also explored the polarization dependence of these dipole traps. We developed a code that calculates the trapping potential energy for any magnetic substate of any hyperfine ground state of any alkali-metal atom for any laser detuning much smaller than the fine-structure splitting for any given electric field distribution. We describe details of our calculations and include a summary of different notations and conventions for the reduced matrix element and how to convert it to SI units. We applied this code to these traps and found a method for bringing two traps together and apart controllably without expelling the atoms from the trap and without significant tunneling probability between the traps. This approach can be scaled up to a two-dimensional array of many pinholes, forming a quantum memory with single-site addressability, in which pairs of atoms can be brought together and apart for two-qubit gates for quantum computing.« less

Research Prototype: Automated Analysis of Scientific and Engineering Semantics

NASA Technical Reports Server (NTRS)

Stewart, Mark E. M.; Follen, Greg (Technical Monitor)

2001-01-01

Physical and mathematical formulae and concepts are fundamental elements of scientific and engineering software. These classical equations and methods are time tested, universally accepted, and relatively unambiguous. The existence of this classical ontology suggests an ideal problem for automated comprehension. This problem is further motivated by the pervasive use of scientific code and high code development costs. To investigate code comprehension in this classical knowledge domain, a research prototype has been developed. The prototype incorporates scientific domain knowledge to recognize code properties (including units, physical, and mathematical quantity). Also, the procedure implements programming language semantics to propagate these properties through the code. This prototype's ability to elucidate code and detect errors will be demonstrated with state of the art scientific codes.

Effect on magnetic properties of germanium encapsulated C60 fullerene

NASA Astrophysics Data System (ADS)

Umran, Nibras Mossa; Kumar, Ranjan

2013-02-01

Structural and electronic properties of Gen(n = 1-4) doped C60 fullerene are investigated with ab initio density functional theory calculations by using an efficient computer code, known as SIESTA. The pseudopotentials are constructed using a Trouiller-Martins scheme, to describe the interaction of valence electrons with the atomic cores. In endohedral doped embedding of more germanium atoms complexes we have seen that complexes are stable and thereafter cage break down. We have also investigated that binding energy, electronic affinity increases and magnetic moment oscillating behavior as the number of semiconductor atoms in C60 fullerene goes on increasing.

Comparison of stochastic optimization methods for all-atom folding of the Trp-Cage protein.

PubMed

Schug, Alexander; Herges, Thomas; Verma, Abhinav; Lee, Kyu Hwan; Wenzel, Wolfgang

2005-12-09

The performances of three different stochastic optimization methods for all-atom protein structure prediction are investigated and compared. We use the recently developed all-atom free-energy force field (PFF01), which was demonstrated to correctly predict the native conformation of several proteins as the global optimum of the free energy surface. The trp-cage protein (PDB-code 1L2Y) is folded with the stochastic tunneling method, a modified parallel tempering method, and the basin-hopping technique. All the methods correctly identify the native conformation, and their relative efficiency is discussed.

PelePhysics

DOE Office of Scientific and Technical Information (OSTI.GOV)

2017-05-17

PelePhysics is a suite of physics packages that provides functionality of use to reacting hydrodynamics CFD codes. The initial release includes an interface to reaction rate mechanism evaluation, transport coefficient evaluation, and a generalized equation of state (EOS) facility. Both generic evaluators and interfaces to code from externally available tools (Fuego for chemical rates, EGLib for transport coefficients) are provided.

Next-generation acceleration and code optimization for light transport in turbid media using GPUs

PubMed Central

Alerstam, Erik; Lo, William Chun Yip; Han, Tianyi David; Rose, Jonathan; Andersson-Engels, Stefan; Lilge, Lothar

2010-01-01

A highly optimized Monte Carlo (MC) code package for simulating light transport is developed on the latest graphics processing unit (GPU) built for general-purpose computing from NVIDIA - the Fermi GPU. In biomedical optics, the MC method is the gold standard approach for simulating light transport in biological tissue, both due to its accuracy and its flexibility in modelling realistic, heterogeneous tissue geometry in 3-D. However, the widespread use of MC simulations in inverse problems, such as treatment planning for PDT, is limited by their long computation time. Despite its parallel nature, optimizing MC code on the GPU has been shown to be a challenge, particularly when the sharing of simulation result matrices among many parallel threads demands the frequent use of atomic instructions to access the slow GPU global memory. This paper proposes an optimization scheme that utilizes the fast shared memory to resolve the performance bottleneck caused by atomic access, and discusses numerous other optimization techniques needed to harness the full potential of the GPU. Using these techniques, a widely accepted MC code package in biophotonics, called MCML, was successfully accelerated on a Fermi GPU by approximately 600x compared to a state-of-the-art Intel Core i7 CPU. A skin model consisting of 7 layers was used as the standard simulation geometry. To demonstrate the possibility of GPU cluster computing, the same GPU code was executed on four GPUs, showing a linear improvement in performance with an increasing number of GPUs. The GPU-based MCML code package, named GPU-MCML, is compatible with a wide range of graphics cards and is released as an open-source software in two versions: an optimized version tuned for high performance and a simplified version for beginners (http://code.google.com/p/gpumcml). PMID:21258498

Encoded physics knowledge in checking codes for nuclear cross section libraries at Los Alamos

NASA Astrophysics Data System (ADS)

Parsons, D. Kent

2017-09-01

Checking procedures for processed nuclear data at Los Alamos are described. Both continuous energy and multi-group nuclear data are verified by locally developed checking codes which use basic physics knowledge and common-sense rules. A list of nuclear data problems which have been identified with help of these checking codes is also given.

Statistical study of defects caused by primary knock-on atoms in fcc Cu and bcc W using molecular dynamics

NASA Astrophysics Data System (ADS)

Warrier, M.; Bhardwaj, U.; Hemani, H.; Schneider, R.; Mutzke, A.; Valsakumar, M. C.

2015-12-01

We report on molecular Dynamics (MD) simulations carried out in fcc Cu and bcc W using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code to study (i) the statistical variations in the number of interstitials and vacancies produced by energetic primary knock-on atoms (PKA) (0.1-5 keV) directed in random directions and (ii) the in-cascade cluster size distributions. It is seen that around 60-80 random directions have to be explored for the average number of displaced atoms to become steady in the case of fcc Cu, whereas for bcc W around 50-60 random directions need to be explored. The number of Frenkel pairs produced in the MD simulations are compared with that from the Binary Collision Approximation Monte Carlo (BCA-MC) code SDTRIM-SP and the results from the NRT model. It is seen that a proper choice of the damage energy, i.e. the energy required to create a stable interstitial, is essential for the BCA-MC results to match the MD results. On the computational front it is seen that in-situ processing saves the need to input/output (I/O) atomic position data of several tera-bytes when exploring a large number of random directions and there is no difference in run-time because the extra run-time in processing data is offset by the time saved in I/O.

nIFTY galaxy cluster simulations - III. The similarity and diversity of galaxies and subhaloes

NASA Astrophysics Data System (ADS)

Elahi, Pascal J.; Knebe, Alexander; Pearce, Frazer R.; Power, Chris; Yepes, Gustavo; Cui, Weiguang; Cunnama, Daniel; Kay, Scott T.; Sembolini, Federico; Beck, Alexander M.; Davé, Romeel; February, Sean; Huang, Shuiyao; Katz, Neal; McCarthy, Ian G.; Murante, Giuseppe; Perret, Valentin; Puchwein, Ewald; Saro, Alexandro; Teyssier, Romain

2016-05-01

We examine subhaloes and galaxies residing in a simulated Λ cold dark matter galaxy cluster (M^crit_{200}=1.1× 10^{15} h^{-1} M_{⊙}) produced by hydrodynamical codes ranging from classic smooth particle hydrodynamics (SPH), newer SPH codes, adaptive and moving mesh codes. These codes use subgrid models to capture galaxy formation physics. We compare how well these codes reproduce the same subhaloes/galaxies in gravity-only, non-radiative hydrodynamics and full feedback physics runs by looking at the overall subhalo/galaxy distribution and on an individual object basis. We find that the subhalo population is reproduced to within ≲10 per cent for both dark matter only and non-radiative runs, with individual objects showing code-to-code scatter of ≲0.1 dex, although the gas in non-radiative simulations shows significant scatter. Including feedback physics significantly increases the diversity. Subhalo mass and Vmax distributions vary by ≈20 per cent. The galaxy populations also show striking code-to-code variations. Although the Tully-Fisher relation is similar in almost all codes, the number of galaxies with 109 h- 1 M⊙ ≲ M* ≲ 1012 h- 1 M⊙ can differ by a factor of 4. Individual galaxies show code-to-code scatter of ˜0.5 dex in stellar mass. Moreover, systematic differences exist, with some codes producing galaxies 70 per cent smaller than others. The diversity partially arises from the inclusion/absence of active galactic nucleus feedback. Our results combined with our companion papers demonstrate that subgrid physics is not just subject to fine-tuning, but the complexity of building galaxies in all environments remains a challenge. We argue that even basic galaxy properties, such as stellar mass to halo mass, should be treated with errors bars of ˜0.2-0.4 dex.

Concept for room temperature single-spin tunneling force microscopy with atomic spatial resolution

NASA Astrophysics Data System (ADS)

Payne, Adam

A study of a force detected single-spin magnetic resonance measurement concept with atomic spatial resolution is presented. The method is based upon electrostatic force detection of spin-selection rule controlled single electron tunneling between two electrically isolated paramagnetic states. Single-spin magnetic resonance detection is possible by measuring the force detected tunneling charge noise on and off spin resonance. Simulation results of this charge noise, based upon physical models of the tunneling and spin physics, are directly compared to measured atomic force microscopy (AFM) system noise. The results show that the approach could provide single-spin measurement of electrically isolated defect states with atomic spatial resolution at room temperature.

Atomic-resolution single-spin magnetic resonance detection concept based on tunneling force microscopy

NASA Astrophysics Data System (ADS)

Payne, A.; Ambal, K.; Boehme, C.; Williams, C. C.

2015-05-01

A study of a force detected single-spin magnetic resonance measurement concept with atomic spatial resolution is presented. The method is based upon electrostatic force detection of spin-selection rule controlled single-electron tunneling between two electrically isolated paramagnetic states. Single-spin magnetic resonance detection is possible by measuring the force detected tunneling charge noise on and off spin resonance. Simulation results of this charge noise, based upon physical models of the tunneling and spin physics, are directly compared to measured atomic force microscopy system noise. The results show that the approach could provide single-spin measurement of electrically isolated qubit states with atomic spatial resolution at room temperature.

Entanglement dynamics in a Kerr spacetime

NASA Astrophysics Data System (ADS)

Menezes, G.

2018-04-01

We consider the entanglement dynamics between two-level atoms in a rotating black hole background. In our model the two-atom system is envisaged as an open system coupled with a massless scalar field prepared in one of the physical vacuum states of interest. We employ the quantum master equation in the Born-Markov approximation in order to describe the time evolution of the atomic subsystem. We investigate two different states of motion for the atoms, namely static atoms and also stationary atoms with zero angular momentum. The purpose of this work is to expound the impact on the creation of entanglement coming from the combined action of the different physical processes underlying the Hawking effect and the Unruh-Starobinskii effect. We demonstrate that, in the scenario of rotating black holes, the degree of quantum entanglement is significantly modified due to the phenomenon of superradiance in comparison with the analogous cases in a Schwarzschild spacetime. In the perspective of a zero angular momentum observer (ZAMO), one is allowed to probe entanglement dynamics inside the ergosphere, since static observers cannot exist within such a region. On the other hand, the presence of superradiant modes could be a source for violation of complete positivity. This is verified when the quantum field is prepared in the Frolov-Thorne vacuum state. In this exceptional situation, we raise the possibility that the loss of complete positivity is due to the breakdown of the Markovian approximation, which means that any arbitrary physically admissible initial state of the two atoms would not be capable to hold, with time evolution, its interpretation as a physical state inasmuch as negative probabilities are generated by the dynamical map.

The MOLDY short-range molecular dynamics package

NASA Astrophysics Data System (ADS)

Ackland, G. J.; D'Mellow, K.; Daraszewicz, S. L.; Hepburn, D. J.; Uhrin, M.; Stratford, K.

2011-12-01

We describe a parallelised version of the MOLDY molecular dynamics program. This Fortran code is aimed at systems which may be described by short-range potentials and specifically those which may be addressed with the embedded atom method. This includes a wide range of transition metals and alloys. MOLDY provides a range of options in terms of the molecular dynamics ensemble used and the boundary conditions which may be applied. A number of standard potentials are provided, and the modular structure of the code allows new potentials to be added easily. The code is parallelised using OpenMP and can therefore be run on shared memory systems, including modern multicore processors. Particular attention is paid to the updates required in the main force loop, where synchronisation is often required in OpenMP implementations of molecular dynamics. We examine the performance of the parallel code in detail and give some examples of applications to realistic problems, including the dynamic compression of copper and carbon migration in an iron-carbon alloy. Program summaryProgram title: MOLDY Catalogue identifier: AEJU_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJU_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 2 No. of lines in distributed program, including test data, etc.: 382 881 No. of bytes in distributed program, including test data, etc.: 6 705 242 Distribution format: tar.gz Programming language: Fortran 95/OpenMP Computer: Any Operating system: Any Has the code been vectorised or parallelized?: Yes. OpenMP is required for parallel execution RAM: 100 MB or more Classification: 7.7 Nature of problem: Moldy addresses the problem of many atoms (of order 10 6) interacting via a classical interatomic potential on a timescale of microseconds. It is designed for problems where statistics must be gathered over a number of equivalent runs, such as measuring thermodynamic properities, diffusion, radiation damage, fracture, twinning deformation, nucleation and growth of phase transitions, sputtering etc. In the vast majority of materials, the interactions are non-pairwise, and the code must be able to deal with many-body forces. Solution method: Molecular dynamics involves integrating Newton's equations of motion. MOLDY uses verlet (for good energy conservation) or predictor-corrector (for accurate trajectories) algorithms. It is parallelised using open MP. It also includes a static minimisation routine to find the lowest energy structure. Boundary conditions for surfaces, clusters, grain boundaries, thermostat (Nose), barostat (Parrinello-Rahman), and externally applied strain are provided. The initial configuration can be either a repeated unit cell or have all atoms given explictly. Initial velocities are generated internally, but it is also possible to specify the velocity of a particular atom. A wide range of interatomic force models are implemented, including embedded atom, Morse or Lennard-Jones. Thus the program is especially well suited to calculations of metals. Restrictions: The code is designed for short-ranged potentials, and there is no Ewald sum. Thus for long range interactions where all particles interact with all others, the order- N scaling will fail. Different interatomic potential forms require recompilation of the code. Additional comments: There is a set of associated open-source analysis software for postprocessing and visualisation. This includes local crystal structure recognition and identification of topological defects. Running time: A set of test modules for running time are provided. The code scales as order N. The parallelisation shows near-linear scaling with number of processors in a shared memory environment. A typical run of a few tens of nanometers for a few nanoseconds will run on a timescale of days on a multiprocessor desktop.

Pnma-BN: Another Boron Nitride Polymorph with Interesting Physical Properties

PubMed Central

Ma, Zhenyang; Han, Zheng; Liu, Xuhong; Yu, Xinhai; Wang, Dayun; Tian, Yi

2016-01-01

Structural, mechanical, electronic properties, and stability of boron nitride (BN) in Pnma structure were studied using first-principles calculations by Cambridge Serial Total Energy Package (CASTEP) plane-wave code, and the calculations were performed with the local density approximation and generalized gradient approximation in the form of Perdew–Burke–Ernzerhof. This BN, called Pnma-BN, contains four boron atoms and four nitrogen atoms buckled through sp3-hybridized bonds in an orthorhombic symmetry unit cell with Space group of Pnma. Pnma-BN is energetically stable, mechanically stable, and dynamically stable at ambient pressure and high pressure. The calculated Pugh ratio and Poisson’s ratio revealed that Pnma-BN is brittle, and Pnma-BN is found to turn brittle to ductile (~94 GPa) in this pressure range. It shows a higher mechanical anisotropy in Poisson’s ratio, shear modulus, Young’s modulus, and the universal elastic anisotropy index AU. Band structure calculations indicate that Pnma-BN is an insulator with indirect band gap of 7.18 eV. The most extraordinary thing is that the band gap increases first and then decreases with the increase of pressure from 0 to 60 GPa, and from 60 to 100 GPa, the band gap increases first and then decreases again. PMID:28336837

Atomic Poetry: Using Poetry To Teach Rutherford's Discovery of the Nucleus.

ERIC Educational Resources Information Center

Abisdris, Gil; Casuga, Adele

2001-01-01

Points out how Rutherford's discovery of the nucleus changed ideas about the structure of the atom and influenced poetry. Uses Robert Frost's poems "Version" and "The Secret Sits" to teach a physical science class about atomic theory. (YDS)

PENTrack - a versatile Monte Carlo tool for ultracold neutron sources and experiments

NASA Astrophysics Data System (ADS)

Picker, Ruediger; Chahal, Sanmeet; Christopher, Nicolas; Losekamm, Martin; Marcellin, James; Paul, Stephan; Schreyer, Wolfgang; Yapa, Pramodh

2016-09-01

Ultracold neutrons have energies in the hundred nano eV region. They can be stored in traps for hundreds of seconds. This makes them the ideal tool to study the neutron itself. Measurements of neutron decay correlations, lifetime or electric dipole moment are ideally suited for ultracold neutrons, as well as experiments probing the neutron's gravitational levels in the earth's field. We have developed a Monte Carlo simulation tool that can serve to design and optimize these experiments, and possibly correct results: PENTrack is a C++ based simulation code that tracks neutrons, protons and electrons or atoms, as well as their spins, in gravitational and electromagnetic fields. In addition wall interactions of neutrons due to strong interaction are modeled with a Fermi-potential formalism and take surface roughness into account. The presentation will introduce the physics behind the simulation and provide examples of its application.

Creep-fatigue interaction at high temperature; Proceedings of the Symposium, 112th ASME Winter Annual Meeting, Atlanta, GA, Dec. 1-6, 1991

NASA Astrophysics Data System (ADS)

Haritos, George K.; Ochoa, O. O.

Various papers on creep-fatigue interaction at high temperature are presented. Individual topics addressed include: analysis of elevated temperature fatigue crack growth mechanisms in Alloy 718, physically based microcrack propagation laws for creep-fatigue-environment interaction, in situ SEM observation of short fatigue crack growth in Waspaloy at 700 C under cyclic and dwell conditions, evolution of creep-fatigue life prediction models, TMF design considerations in turbine airfoils of advanced turbine engines. Also discussed are: high temperature fatigue life prediction computer code based on the total strain version of strainrange partitioning, atomic theory of thermodynamics of internal variables, geometrically nonlinear analysis of interlaminar stresses in unsymmetrically laminated plates subjected to uniform thermal loading, experimental investigation of creep crack tip deformation using moire interferometry. (For individual items see A93-31336 to A93-31344)

CRPropa 2.0 - A public framework for propagating high energy nuclei, secondary gamma rays and neutrinos

NASA Astrophysics Data System (ADS)

Kampert, Karl-Heinz; Kulbartz, Jörg; Maccione, Luca; Nierstenhoefer, Nils; Schiffer, Peter; Sigl, Günter; van Vliet, Arjen René

2013-02-01

Version 2.0 of CRPropa [CRPropa is published under the 3rd version of the GNU General Public License (GPLv3). It is available, together with a detailed documentation of the code, at https://crpropa.desy.de.] is public software to model the extra-galactic propagation of ultra-high energy nuclei of atomic number Z⩽26 through structured magnetic fields and ambient photon backgrounds taking into account all relevant particle interactions. CRPropa covers the energy range 7×1016

Injector Design Tool Improvements: User's manual for FDNS V.4.5

NASA Technical Reports Server (NTRS)

Chen, Yen-Sen; Shang, Huan-Min; Wei, Hong; Liu, Jiwen

1998-01-01

The major emphasis of the current effort is in the development and validation of an efficient parallel machine computational model, based on the FDNS code, to analyze the fluid dynamics of a wide variety of liquid jet configurations for general liquid rocket engine injection system applications. This model includes physical models for droplet atomization, breakup/coalescence, evaporation, turbulence mixing and gas-phase combustion. Benchmark validation cases for liquid rocket engine chamber combustion conditions will be performed for model validation purpose. Test cases may include shear coaxial, swirl coaxial and impinging injection systems with combinations LOXIH2 or LOXISP-1 propellant injector elements used in rocket engine designs. As a final goal of this project, a well tested parallel CFD performance methodology together with a user's operation description in a final technical report will be reported at the end of the proposed research effort.

The Challenges of Plasma Modeling: Current Status and Future Plans

NASA Astrophysics Data System (ADS)

Foster, A. R.; Smith, R. K.; Brickhouse, N. S.; Kallman, T. R.; Witthoeft, M. C.

2010-12-01

Successfully modeling X-ray emission from astrophysical plasmas requires a wide range of atomic data to be rapidly accessible by modeling codes, enabling calculation of synthetic spectra for fitting with observations. Over many years the astrophysical databases have roughly kept pace with the advances in detector and spectrometer technology. We outline here the basic atomic processes contributing to the emission from different types of plasmas and briefly touch on the difference between the methods used to calculate this data. We then discuss in more detail the different issues addressed by atomic databases in regards to what data to store and how to make it accessible. Finally, the question of the effect of uncertainties in atomic data is explored, as a reminder to observers that atomic data is not known to infinite precision, and should not be treated as such.

The small stellated dodecahedron code and friends.

PubMed

Conrad, J; Chamberland, C; Breuckmann, N P; Terhal, B M

2018-07-13

We explore a distance-3 homological CSS quantum code, namely the small stellated dodecahedron code, for dense storage of quantum information and we compare its performance with the distance-3 surface code. The data and ancilla qubits of the small stellated dodecahedron code can be located on the edges respectively vertices of a small stellated dodecahedron, making this code suitable for three-dimensional connectivity. This code encodes eight logical qubits into 30 physical qubits (plus 22 ancilla qubits for parity check measurements) in contrast with one logical qubit into nine physical qubits (plus eight ancilla qubits) for the surface code. We develop fault-tolerant parity check circuits and a decoder for this code, allowing us to numerically assess the circuit-based pseudo-threshold.This article is part of a discussion meeting issue 'Foundations of quantum mechanics and their impact on contemporary society'. © 2018 The Authors.

Project Physics Reader 5, Models of the Atom.

ERIC Educational Resources Information Center

Harvard Univ., Cambridge, MA. Harvard Project Physics.

As a supplement to Project Physics Unit 5, a collection of articles is presented in this reader for student browsing. Nine excerpts are given under the following headings: failure and success, Einstein, Mr. Tompkins and simultaneity, parable of the surveyors, outside and inside the elevator, the teacher and the Bohr theory of atom, Dirac and Born,…

Do General Physics Textbooks Discuss Scientists' Ideas about Atomic Structure? A Case in Korea

ERIC Educational Resources Information Center

Niaz, Mansoor; Kwon, Sangwoon; Kim, Nahyun; Lee, Gyoungho

2013-01-01

Research in science education has recognized the importance of teaching atomic structure within a history and philosophy of science perspective. The objective of this study is to evaluate general physics textbooks published in Korea based on the eight criteria developed in previous research. The result of this study shows that Korean general…

Willis Lamb, Jr., the Hydrogen Atom, and the Lamb Shift

Science.gov Websites

1955, Lamb won the Nobel Prize in Physics for his discoveries concerning "the fine structure of , May 7 - September 30, 1979 Fine Structure of the Hydrogen Atom, Part I; Part II; Part III; Part IV ; Part V; Part VI (from Physical Review 1950-1953) Microwave Technique for Determining the Fine Structure

Bose-Einstein Condensates in 1D Optical Lattices: Nonlinearity and Wannier-Stark Spectra

NASA Astrophysics Data System (ADS)

Arimondo, Ennio; Ciampini, Donatella; Morsch, Oliver

The development of powerful laser cooling and trapping techniques has made possible the controlled realization of dense and cold gaseous samples, thus opening the way for investigations in the ultracold temperature regimes not accessible with conventional techniques. A Bose-Einstein condensate (BEC) represents a peculiar gaseous state where all the particles reside in the same quantum mechanical state. Therefore BECs exhibit quantum mechanical phe-nomena on a macroscopic scale with a single quantum mechanical wavefunction describing the external degrees of freedom. That control of the external degrees of freedom is combined with a precise control of the internal degrees. The BEC investigation has become a very active area of research in contem-porary physics. The BEC study encompasses different subfields of physics, i.e., atomic and molecular physics, quantum optics, laser spectroscopy, solid state physics. Atomic physics and laser spectroscopy provide the methods for creating and manipulating the atomic and molecular BECs. However owing to the interactions between the particles composing the condensate and to the configuration of the external potential, concepts and methods from solid state physics are extensively used for BEC description.

Preliminary Evaluation of Atomization Characteristics of Improved Biodiesel for Gas Turbine Application

NASA Astrophysics Data System (ADS)

Kumaran, P.; Gopinathan, M.; Razali, N. M.; Kuperjans, Isabel; Hariffin, B.; Hamdan, H.

2013-06-01

Biodiesel is one of the clean burning alternative fuels derived from natural resources and animal fats which is promising fuel for gas turbine application. However, inferior properties of biodiesel such as high viscosity, density and surface tension results in inferior atomization and high emission, hence impedes the fuel compatible for gas turbine application and emits slightly higher emission pollutants due to inferior atomization. This research work focuses on preliminary evaluation of the atomization characteristics of derived from Malaysian waste cooking oil which is the physical properties are subsequently improved by a microwave assisted post treatment scheme. The results shows with improvement in physical properties achieved through the post treatment, biodiesel exhibits significantly better atomization characteristics in terms of spray angle, spray length, sauter mean diameter and shorter evaporation time compared to the biodiesel before improvement and fossil diesel.

NASA Radiation Protection Research for Exploration Missions

NASA Technical Reports Server (NTRS)

Wilson, John W.; Cucinotta, Francis A.; Tripathi, Ram K.; Heinbockel, John H.; Tweed, John; Mertens, Christopher J.; Walker, Steve A.; Blattnig, Steven R.; Zeitlin, Cary J.

2006-01-01

The HZETRN code was used in recent trade studies for renewed lunar exploration and currently used in engineering development of the next generation of space vehicles, habitats, and EVA equipment. A new version of the HZETRN code capable of simulating high charge and energy (HZE) ions, light-ions and neutrons with either laboratory or space boundary conditions with enhanced neutron and light-ion propagation is under development. Atomic and nuclear model requirements to support that development will be discussed. Such engineering design codes require establishing validation processes using laboratory ion beams and space flight measurements in realistic geometries. We discuss limitations of code validation due to the currently available data and recommend priorities for new data sets.

Do general physics textbooks discuss scientists’ ideas about atomic structure? A case in Korea

NASA Astrophysics Data System (ADS)

Niaz, Mansoor; Kwon, Sangwoon; Kim, Nahyun; Lee, Gyoungho

2013-01-01

Research in science education has recognized the importance of teaching atomic structure within a history and philosophy of science perspective. The objective of this study is to evaluate general physics textbooks published in Korea based on the eight criteria developed in previous research. The result of this study shows that Korean general physics textbooks often lack detail about the history and philosophy of science. This result is quite similar to those published for the USA. Furthermore, chemistry textbooks published in the USA, Turkey and Venezuela are quite similar to the physics textbooks. This is a cause for concern as textbooks present theories as facts and ignore the historical reconstructions based on the development of scientific theories that frequently involve controversies and conflicts among scientists. The inclusion of historical reconstructions of ideas about atomic structure can provide students with a better appreciation of the dynamics of scientific progress.

SOLAR OPACITY CALCULATIONS USING THE SUPER-TRANSITION-ARRAY METHOD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krief, M.; Feigel, A.; Gazit, D., E-mail: menahem.krief@mail.huji.ac.il

A new opacity model has been developed based on the Super-Transition-Array (STA) method for the calculation of monochromatic opacities of plasmas in local thermodynamic equilibrium. The atomic code, named STAR (STA-Revised), is described and used to calculate spectral opacities for a solar model implementing the recent AGSS09 composition. Calculations are carried out throughout the solar radiative zone. The relative contributions of different chemical elements and atomic processes to the total Rosseland mean opacity are analyzed in detail. Monochromatic opacities and charge-state distributions are compared with the widely used Opacity Project (OP) code, for several elements near the radiation–convection interface. STARmore » Rosseland opacities for the solar mixture show a very good agreement with OP and the OPAL opacity code throughout the radiation zone. Finally, an explicit STA calculation was performed of the full AGSS09 photospheric mixture, including all heavy metals. It was shown that, due to their extremely low abundance, and despite being very good photon absorbers, the heavy elements do not affect the Rosseland opacity.« less

Optical Pattern Formation in Cold Atoms: Explaining the Red-Blue Asymmetry

NASA Astrophysics Data System (ADS)

Schmittberger, Bonnie; Gauthier, Daniel

2013-05-01

The study of pattern formation in atomic systems has provided new insight into fundamental many-body physics and low-light-level nonlinear optics. Pattern formation in cold atoms in particular is of great interest in condensed matter physics and quantum information science because atoms undergo self-organization at ultralow input powers. We recently reported the first observation of pattern formation in cold atoms but found that our results were not accurately described by any existing theoretical model of pattern formation. Previous models describing pattern formation in cold atoms predict that pattern formation should occur using both red and blue-detuned pump beams, favoring a lower threshold for blue detunings. This disagrees with our recent work, in which we only observed pattern formation with red-detuned pump beams. Previous models also assume a two-level atom, which cannot account for the cooling processes that arise when beams counterpropagate through a cold atomic vapor. We describe a new model for pattern formation that accounts for Sisyphus cooling in multi-level atoms, which gives rise to a new nonlinearity via spatial organization of the atoms. This spatial organization causes a sharp red-blue detuning asymmetry, which agrees well with our experimental observations. We gratefully acknowledge the financial support of the NSF through Grant #PHY-1206040.

Electron-Atom Collisions in Gases

ERIC Educational Resources Information Center

Kraftmakher, Yaakov

2013-01-01

Electron-atom collisions in gases are an aspect of atomic physics. Three experiments in this field employing a thyratron are described: (i) the Ramsauer-Townsend effect, (ii) the excitation and ionization potentials of xenon and (iii) the ion-electron recombination after interrupting the electric discharge.

High performance computing in biology: multimillion atom simulations of nanoscale systems

PubMed Central

Sanbonmatsu, K. Y.; Tung, C.-S.

2007-01-01

Computational methods have been used in biology for sequence analysis (bioinformatics), all-atom simulation (molecular dynamics and quantum calculations), and more recently for modeling biological networks (systems biology). Of these three techniques, all-atom simulation is currently the most computationally demanding, in terms of compute load, communication speed, and memory load. Breakthroughs in electrostatic force calculation and dynamic load balancing have enabled molecular dynamics simulations of large biomolecular complexes. Here, we report simulation results for the ribosome, using approximately 2.64 million atoms, the largest all-atom biomolecular simulation published to date. Several other nanoscale systems with different numbers of atoms were studied to measure the performance of the NAMD molecular dynamics simulation program on the Los Alamos National Laboratory Q Machine. We demonstrate that multimillion atom systems represent a 'sweet spot' for the NAMD code on large supercomputers. NAMD displays an unprecedented 85% parallel scaling efficiency for the ribosome system on 1024 CPUs. We also review recent targeted molecular dynamics simulations of the ribosome that prove useful for studying conformational changes of this large biomolecular complex in atomic detail. PMID:17187988

Implicit time-integration method for simultaneous solution of a coupled non-linear system

NASA Astrophysics Data System (ADS)

Watson, Justin Kyle

Historically large physical problems have been divided into smaller problems based on the physics involved. This is no different in reactor safety analysis. The problem of analyzing a nuclear reactor for design basis accidents is performed by a handful of computer codes each solving a portion of the problem. The reactor thermal hydraulic response to an event is determined using a system code like TRAC RELAP Advanced Computational Engine (TRACE). The core power response to the same accident scenario is determined using a core physics code like Purdue Advanced Core Simulator (PARCS). Containment response to the reactor depressurization in a Loss Of Coolant Accident (LOCA) type event is calculated by a separate code. Sub-channel analysis is performed with yet another computer code. This is just a sample of the computer codes used to solve the overall problems of nuclear reactor design basis accidents. Traditionally each of these codes operates independently from each other using only the global results from one calculation as boundary conditions to another. Industry's drive to uprate power for reactors has motivated analysts to move from a conservative approach to design basis accident towards a best estimate method. To achieve a best estimate calculation efforts have been aimed at coupling the individual physics models to improve the accuracy of the analysis and reduce margins. The current coupling techniques are sequential in nature. During a calculation time-step data is passed between the two codes. The individual codes solve their portion of the calculation and converge to a solution before the calculation is allowed to proceed to the next time-step. This thesis presents a fully implicit method of simultaneous solving the neutron balance equations, heat conduction equations and the constitutive fluid dynamics equations. It discusses the problems involved in coupling different physics phenomena within multi-physics codes and presents a solution to these problems. The thesis also outlines the basic concepts behind the nodal balance equations, heat transfer equations and the thermal hydraulic equations, which will be coupled to form a fully implicit nonlinear system of equations. The coupling of separate physics models to solve a larger problem and improve accuracy and efficiency of a calculation is not a new idea, however implementing them in an implicit manner and solving the system simultaneously is. Also the application to reactor safety codes is new and has not be done with thermal hydraulics and neutronics codes on realistic applications in the past. The coupling technique described in this thesis is applicable to other similar coupled thermal hydraulic and core physics reactor safety codes. This technique is demonstrated using coupled input decks to show that the system is solved correctly and then verified by using two derivative test problems based on international benchmark problems the OECD/NRC Three mile Island (TMI) Main Steam Line Break (MSLB) problem (representative of pressurized water reactor analysis) and the OECD/NRC Peach Bottom (PB) Turbine Trip (TT) benchmark (representative of boiling water reactor analysis).

Coherent errors in quantum error correction

NASA Astrophysics Data System (ADS)

Greenbaum, Daniel; Dutton, Zachary

Analysis of quantum error correcting (QEC) codes is typically done using a stochastic, Pauli channel error model for describing the noise on physical qubits. However, it was recently found that coherent errors (systematic rotations) on physical data qubits result in both physical and logical error rates that differ significantly from those predicted by a Pauli model. We present analytic results for the logical error as a function of concatenation level and code distance for coherent errors under the repetition code. For data-only coherent errors, we find that the logical error is partially coherent and therefore non-Pauli. However, the coherent part of the error is negligible after two or more concatenation levels or at fewer than ɛ - (d - 1) error correction cycles. Here ɛ << 1 is the rotation angle error per cycle for a single physical qubit and d is the code distance. These results support the validity of modeling coherent errors using a Pauli channel under some minimum requirements for code distance and/or concatenation. We discuss extensions to imperfect syndrome extraction and implications for general QEC.

Deriving principles of microbiology by multiscaling laws of molecular physics.

PubMed

Ortoleva, Peter; Adhangale, P; Cheluvaraja, S; Fontus, Max; Shreif, Zeina

2009-01-01

It has long been an objective of the physical sciences to derive principles of biology from the laws of physics. At the angstrom scale for processes evolving on timescales of 10(-14) s, many systems can be characterized in terms of atomic vibrations and collisions. In contrast, biological systems display dramatic transformations including self-assembly and reorganization from one cell phenotype to another as the microenvironment changes. We have developed a framework for understanding the emergence of living systems from the underlying atomic chaos.

Clock Technology Development in the Laser Cooling and Atomic Physics (LCAP) Program

NASA Technical Reports Server (NTRS)

Seidel, Dave; Thompson, R. J.; Klipstein, W. M.; Kohel, J.; Maleki, L.

2000-01-01

This paper presents the Laser Cooling and Atomic Physics (LCAP) program. It focuses on clock technology development. The topics include: 1) Overview of LCAP Flight Projects; 2) Space Clock 101; 3) Physics with Clocks in microgravity; 4) Space Clock Challenges; 5) LCAP Timeline; 6) International Space Station (ISS) Science Platforms; 7) ISS Express Rack; 8) Space Qualification of Components; 9) Laser Configuration; 10) Clock Rate Comparisons: GPS Carrier Phase Frequency Transfer; and 11) ISS Model Views. This paper is presented in viewgraph form.

The fabrication of a double-layer atom chip with through silicon vias for an ultra-high-vacuum cell

NASA Astrophysics Data System (ADS)

Chuang, Ho-Chiao; Lin, Yun-Siang; Lin, Yu-Hsin; Huang, Chi-Sheng

2014-04-01

This study presents a double-layer atom chip that provides users with increased diversity in the design of the wire patterns and flexibility in the design of the magnetic field. It is more convenient for use in atomic physics experiments. A negative photoresist, SU-8, was used as the insulating layer between the upper and bottom copper wires. The electrical measurement results show that the upper and bottom wires with a width of 100 µm can sustain a 6 A current without burnout. Another focus of this study is the double-layer atom chips integrated with the through silicon via (TSV) technique, and anodically bonded to a Pyrex glass cell, which makes it a desired vacuum chamber for atomic physics experiments. Thus, the bonded glass cell not only significantly reduces the overall size of the ultra-high-vacuum (UHV) chamber but also conducts the high current from the backside to the front side of the atom chip via the TSV under UHV (9.5 × 10-10 Torr). The TSVs with a diameter of 70 µm were etched through by the inductively coupled plasma ion etching and filled by the bottom-up copper electroplating method. During the anodic bonding process, the electroplated copper wires and TSVs on atom chips also need to pass the examination of the required bonding temperature of 250 °C, under an applied voltage of 1000 V. Finally, the UHV test of the double-layer atom chips with TSVs at room temperature can be reached at 9.5 × 10-10 Torr, thus satisfying the requirements of atomic physics experiments under an UHV environment.

Energy levels and radiative rates for transitions in Cr-like Co IV and Ni V

NASA Astrophysics Data System (ADS)

Aggarwal, K. M.; Bogdanovich, P.; Karpuškienė, R.; Keenan, F. P.; Kisielius, R.; Stancalie, V.

2016-01-01

We report calculations of energy levels and radiative rates (A-values) for transitions in Cr-like Co IV and Ni V. The quasi-relativistic Hartree-Fock (QRHF) code is adopted for calculating the data although GRASP (general-purpose relativistic atomic structure package) and flexible atomic code (FAC) have also been employed for comparison purposes. No radiative rates are available in the literature to compare with our results, but our calculated energies are in close agreement with those compiled by NIST for a majority of the levels. However, there are discrepancies for a few levels of up to 3%. The A-values are listed for all significantly contributing E1, E2 and M1 transitions, and the corresponding lifetimes reported, although unfortunately no previous theoretical or experimental results exist to compare with our data.

Lightweight computational steering of very large scale molecular dynamics simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beazley, D.M.; Lomdahl, P.S.

1996-09-01

We present a computational steering approach for controlling, analyzing, and visualizing very large scale molecular dynamics simulations involving tens to hundreds of millions of atoms. Our approach relies on extensible scripting languages and an easy to use tool for building extensions and modules. The system is extremely easy to modify, works with existing C code, is memory efficient, and can be used from inexpensive workstations and networks. We demonstrate how we have used this system to manipulate data from production MD simulations involving as many as 104 million atoms running on the CM-5 and Cray T3D. We also show howmore » this approach can be used to build systems that integrate common scripting languages (including Tcl/Tk, Perl, and Python), simulation code, user extensions, and commercial data analysis packages.« less

Neutron radiation damage studies in the structural materials of a 500 MWe fast breeder reactor using DPA cross-sections from ENDF / B-VII.1

NASA Astrophysics Data System (ADS)

Saha, Uttiyoarnab; Devan, K.; Bachchan, Abhitab; Pandikumar, G.; Ganesan, S.

2018-04-01

The radiation damage in the structural materials of a 500 MWe Indian prototype fast breeder reactor (PFBR) is re-assessed by computing the neutron displacement per atom (dpa) cross-sections from the recent nuclear data library evaluated by the USA, ENDF / B-VII.1, wherein revisions were taken place in the new evaluations of basic nuclear data because of using the state-of-the-art neutron cross-section experiments, nuclear model-based predictions and modern data evaluation techniques. An indigenous computer code, computation of radiation damage (CRaD), is developed at our centre to compute primary-knock-on atom (PKA) spectra and displacement cross-sections of materials both in point-wise and any chosen group structure from the evaluated nuclear data libraries. The new radiation damage model, athermal recombination-corrected displacement per atom (arc-dpa), developed based on molecular dynamics simulations is also incorporated in our study. This work is the result of our earlier initiatives to overcome some of the limitations experienced while using codes like RECOIL, SPECTER and NJOY 2016, to estimate radiation damage. Agreement of CRaD results with other codes and ASTM standard for Fe dpa cross-section is found good. The present estimate of total dpa in D-9 steel of PFBR necessitates renormalisation of experimental correlations of dpa and radiation damage to ensure consistency of damage prediction with ENDF / B-VII.1 library.

Extreme ultraviolet emission spectra of Gd and Tb ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kilbane, D.; O'Sullivan, G.

2010-11-15

Theoretical extreme ultraviolet emission spectra of gadolinium and terbium ions calculated with the Cowan suite of codes and the flexible atomic code (FAC) relativistic code are presented. 4d-4f and 4p-4d transitions give rise to unresolved transition arrays in a range of ions. The effects of configuration interaction are investigated for transitions between singly excited configurations. Optimization of emission at 6.775 nm and 6.515 nm is achieved for Gd and Tb ions, respectively, by consideration of plasma effects. The resulting synthetic spectra are compared with experimental spectra recorded using the laser produced plasma technique.

Simulate what is measured: next steps towards predictive simulations (Conference Presentation)

NASA Astrophysics Data System (ADS)

Bussmann, Michael; Kluge, Thomas; Debus, Alexander; Hübl, Axel; Garten, Marco; Zacharias, Malte; Vorberger, Jan; Pausch, Richard; Widera, René; Schramm, Ulrich; Cowan, Thomas E.; Irman, Arie; Zeil, Karl; Kraus, Dominik

2017-05-01

Simulations of laser matter interaction at extreme intensities that have predictive power are nowadays in reach when considering codes that make optimum use of high performance compute architectures. Nevertheless, this is mostly true for very specific settings where model parameters are very well known from experiment and the underlying plasma dynamics is governed by Maxwell's equations solely. When including atomic effects, prepulse influences, radiation reaction and other physical phenomena things look different. Not only is it harder to evaluate the sensitivity of the simulation result on the variation of the various model parameters but numerical models are less well tested and their combination can lead to subtle side effects that influence the simulation outcome. We propose to make optimum use of future compute hardware to compute statistical and systematic errors rather than just find the mots optimum set of parameters fitting an experiment. This requires to include experimental uncertainties which is a challenge to current state of the art techniques. Moreover, it demands better comparison to experiments as inclusion of simulating the diagnostic's response becomes important. We strongly advocate the use of open standards for finding interoperability between codes for comparison studies, building complete tool chains for simulating laser matter experiments from start to end.

GPU.proton.DOCK: Genuine Protein Ultrafast proton equilibria consistent DOCKing.

PubMed

Kantardjiev, Alexander A

2011-07-01

GPU.proton.DOCK (Genuine Protein Ultrafast proton equilibria consistent DOCKing) is a state of the art service for in silico prediction of protein-protein interactions via rigorous and ultrafast docking code. It is unique in providing stringent account of electrostatic interactions self-consistency and proton equilibria mutual effects of docking partners. GPU.proton.DOCK is the first server offering such a crucial supplement to protein docking algorithms--a step toward more reliable and high accuracy docking results. The code (especially the Fast Fourier Transform bottleneck and electrostatic fields computation) is parallelized to run on a GPU supercomputer. The high performance will be of use for large-scale structural bioinformatics and systems biology projects, thus bridging physics of the interactions with analysis of molecular networks. We propose workflows for exploring in silico charge mutagenesis effects. Special emphasis is given to the interface-intuitive and user-friendly. The input is comprised of the atomic coordinate files in PDB format. The advanced user is provided with a special input section for addition of non-polypeptide charges, extra ionogenic groups with intrinsic pK(a) values or fixed ions. The output is comprised of docked complexes in PDB format as well as interactive visualization in a molecular viewer. GPU.proton.DOCK server can be accessed at http://gpudock.orgchm.bas.bg/.

Validation of the MCNP6 electron-photon transport algorithm: multiple-scattering of 13- and 20-MeV electrons in thin foils

NASA Astrophysics Data System (ADS)

Dixon, David A.; Hughes, H. Grady

2017-09-01

This paper presents a validation test comparing angular distributions from an electron multiple-scattering experiment with those generated using the MCNP6 Monte Carlo code system. In this experiment, a 13- and 20-MeV electron pencil beam is deflected by thin foils with atomic numbers from 4 to 79. To determine the angular distribution, the fluence is measured down range of the scattering foil at various radii orthogonal to the beam line. The characteristic angle (the angle for which the max of the distribution is reduced by 1/e) is then determined from the angular distribution and compared with experiment. Multiple scattering foils tested herein include beryllium, carbon, aluminum, copper, and gold. For the default electron-photon transport settings, the calculated characteristic angle was statistically distinguishable from measurement and generally broader than the measured distributions. The average relative difference ranged from 5.8% to 12.2% over all of the foils, source energies, and physics settings tested. This validation illuminated a deficiency in the computation of the underlying angular distributions that is well understood. As a result, code enhancements were made to stabilize the angular distributions in the presence of very small substeps. However, the enhancement only marginally improved results indicating that additional algorithmic details should be studied.

Subatomic-scale force vector mapping above a Ge(001) dimer using bimodal atomic force microscopy

NASA Astrophysics Data System (ADS)

Naitoh, Yoshitaka; Turanský, Robert; Brndiar, Ján; Li, Yan Jun; Štich, Ivan; Sugawara, Yasuhiro

2017-07-01

Probing physical quantities on the nanoscale that have directionality, such as magnetic moments, electric dipoles, or the force response of a surface, is essential for characterizing functionalized materials for nanotechnological device applications. Currently, such physical quantities are usually experimentally obtained as scalars. To investigate the physical properties of a surface on the nanoscale in depth, these properties must be measured as vectors. Here we demonstrate a three-force-component detection method, based on multi-frequency atomic force microscopy on the subatomic scale and apply it to a Ge(001)-c(4 × 2) surface. We probed the surface-normal and surface-parallel force components above the surface and their direction-dependent anisotropy and expressed them as a three-dimensional force vector distribution. Access to the atomic-scale force distribution on the surface will enable better understanding of nanoscale surface morphologies, chemical composition and reactions, probing nanostructures via atomic or molecular manipulation, and provide insights into the behaviour of nano-machines on substrates.

Disintegration of a Liquid Jet

NASA Technical Reports Server (NTRS)

Haenlein, A

1932-01-01

This report presents an experimental determination of the process of disintegration and atomization in its simplest form, and the influence of the physical properties of the liquid to be atomized on the disintegration of the jet. Particular attention was paid to the investigation of the process of atomization.

Atomic scale imaging of magnetic circular dichroism by achromatic electron microscopy.

PubMed

Wang, Zechao; Tavabi, Amir H; Jin, Lei; Rusz, Ján; Tyutyunnikov, Dmitry; Jiang, Hanbo; Moritomo, Yutaka; Mayer, Joachim; Dunin-Borkowski, Rafal E; Yu, Rong; Zhu, Jing; Zhong, Xiaoyan

2018-03-01

In order to obtain a fundamental understanding of the interplay between charge, spin, orbital and lattice degrees of freedom in magnetic materials and to predict and control their physical properties 1-3 , experimental techniques are required that are capable of accessing local magnetic information with atomic-scale spatial resolution. Here, we show that a combination of electron energy-loss magnetic chiral dichroism 4 and chromatic-aberration-corrected transmission electron microscopy, which reduces the focal spread of inelastically scattered electrons by orders of magnitude when compared with the use of spherical aberration correction alone, can achieve atomic-scale imaging of magnetic circular dichroism and provide element-selective orbital and spin magnetic moments atomic plane by atomic plane. This unique capability, which we demonstrate for Sr 2 FeMoO 6 , opens the door to local atomic-level studies of spin configurations in a multitude of materials that exhibit different types of magnetic coupling, thereby contributing to a detailed understanding of the physical origins of magnetic properties of materials at the highest spatial resolution.

Physics in the Twentieth Century

ERIC Educational Resources Information Center

Weisskopf, Victor F.

1970-01-01

Provides a review of the great discoveries, theoretical concepts and development of physics in the 20th century. The growth and significance of diverse fields such as quantum theory, relativity theory, atomic physics, molecular physics, the physics of the solid state, nuclear physics, astrophysics, plasma physics, and particle physics are…

Solving the Excitation and Chemical Abundances in Shocks: The Case of HH 1

NASA Astrophysics Data System (ADS)

Giannini, T.; Antoniucci, S.; Nisini, B.; Bacciotti, F.; Podio, L.

2015-11-01

We present deep spectroscopic (3600-24700 Å ) X-shooter observations of the bright Herbig-Haro object HH 1, one of the best laboratories to study the chemical and physical modifications caused by protostellar shocks on the natal cloud. We observe atomic fine structure lines, H i and He i recombination lines and H2 ro-vibrational lines (more than 500 detections in total). Line emission was analyzed by means of Non-local Thermal Equilibiurm codes to derive the electron temperature and density, and for the first time we are able to accurately probe different physical regimes behind a dissociative shock. We find a temperature stratification in the range 4000 K \\div 80,000 K, and a significant correlation between temperature and ionization energy. Two density regimes are identified for the ionized gas, a more tenuous, spatially broad component (density ˜103 cm-3), and a more compact component (density ≥slant 105 cm-3) likely associated with the hottest gas. A further neutral component is also evidenced, having a temperature ≲10,000 K and a density >104 cm-3. The gas fractional ionization was estimated by solving the ionization equilibrium equations of atoms detected in different ionization stages. We find that neutral and fully ionized regions co-exist inside the shock. Also, indications in favor of at least partially dissociative shock as the main mechanism for molecular excitation are derived. Chemical abundances are estimated for the majority of the detected species. On average, abundances of non-refractory/refractory elements are lower than solar of about 0.15/0.5 dex. This indicates the presence of dust inside the medium, with a depletion factor of iron of ˜40%. Based on observations collected at the European Southern Observatory, (92.C-0058).

A physical description of fission product behavior fuels for advanced power reactors.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kaganas, G.; Rest, J.; Nuclear Engineering Division

2007-10-18

The Global Nuclear Energy Partnership (GNEP) is considering a list of reactors and nuclear fuels as part of its chartered initiative. Because many of the candidate materials have not been explored experimentally under the conditions of interest, and in order to economize on program costs, analytical support in the form of combined first principle and mechanistic modeling is highly desirable. The present work is a compilation of mechanistic models developed in order to describe the fission product behavior of irradiated nuclear fuel. The mechanistic nature of the model development allows for the possibility of describing a range of nuclear fuelsmore » under varying operating conditions. Key sources include the FASTGRASS code with an application to UO{sub 2} power reactor fuel and the Dispersion Analysis Research Tool (DART ) with an application to uranium-silicide and uranium-molybdenum research reactor fuel. Described behavior mechanisms are divided into subdivisions treating fundamental materials processes under normal operation as well as the effect of transient heating conditions on these processes. Model topics discussed include intra- and intergranular gas-atom and bubble diffusion, bubble nucleation and growth, gas-atom re-solution, fuel swelling and ?scion gas release. In addition, the effect of an evolving microstructure on these processes (e.g., irradiation-induced recrystallization) is considered. The uranium-alloy fuel, U-xPu-Zr, is investigated and behavior mechanisms are proposed for swelling in the {alpha}-, intermediate- and {gamma}-uranium zones of this fuel. The work reviews the FASTGRASS kinetic/mechanistic description of volatile ?scion products and, separately, the basis for the DART calculation of bubble behavior in amorphous fuels. Development areas and applications for physical nuclear fuel models are identified.« less

Code Verification Capabilities and Assessments in Support of ASC V&V Level 2 Milestone #6035

DOE Office of Scientific and Technical Information (OSTI.GOV)

Doebling, Scott William; Budzien, Joanne Louise; Ferguson, Jim Michael

This document provides a summary of the code verification activities supporting the FY17 Level 2 V&V milestone entitled “Deliver a Capability for V&V Assessments of Code Implementations of Physics Models and Numerical Algorithms in Support of Future Predictive Capability Framework Pegposts.” The physics validation activities supporting this milestone are documented separately. The objectives of this portion of the milestone are: 1) Develop software tools to support code verification analysis; 2) Document standard definitions of code verification test problems; and 3) Perform code verification assessments (focusing on error behavior of algorithms). This report and a set of additional standalone documents servemore » as the compilation of results demonstrating accomplishment of these objectives.« less

MODTRAN6: a major upgrade of the MODTRAN radiative transfer code

NASA Astrophysics Data System (ADS)

Berk, Alexander; Conforti, Patrick; Kennett, Rosemary; Perkins, Timothy; Hawes, Frederick; van den Bosch, Jeannette

2014-06-01

The MODTRAN6 radiative transfer (RT) code is a major advancement over earlier versions of the MODTRAN atmospheric transmittance and radiance model. This version of the code incorporates modern software ar- chitecture including an application programming interface, enhanced physics features including a line-by-line algorithm, a supplementary physics toolkit, and new documentation. The application programming interface has been developed for ease of integration into user applications. The MODTRAN code has been restructured towards a modular, object-oriented architecture to simplify upgrades as well as facilitate integration with other developers' codes. MODTRAN now includes a line-by-line algorithm for high resolution RT calculations as well as coupling to optical scattering codes for easy implementation of custom aerosols and clouds.

Parity and Time-Reversal Violation in Atomic Systems

NASA Astrophysics Data System (ADS)

Roberts, B. M.; Dzuba, V. A.; Flambaum, V. V.

2015-10-01

Studying the violation of parity and time-reversal invariance in atomic systems has proven to be a very effective means of testing the electroweak theory at low energy and searching for physics beyond it. Recent developments in both atomic theory and experimental methods have led to the ability to make extremely precise theoretical calculations and experimental measurements of these effects. Such studies are complementary to direct high-energy searches, and can be performed for only a fraction of the cost. We review the recent progress in the field of parity and time-reversal violation in atoms, molecules, and nuclei, and examine the implications for physics beyond the Standard Model, with an emphasis on possible areas for development in the near future.

The scanning tunnelling microscope as an operative tool: doing physics and chemistry with single atoms and molecules.

PubMed

Rieder, Karl-Heinz; Meyer, Gerhard; Hla, Saw-Wai; Moresco, Francesca; Braun, Kai F; Morgenstern, Karina; Repp, Jascha; Foelsch, Stefan; Bartels, Ludwig

2004-06-15

The scanning tunnelling microscope, initially invented to image surfaces down to the atomic scale, has been further developed in the last few years to an operative tool, with which atoms and molecules can be manipulated at will at low substrate temperatures in different manners to create and investigate artificial structures, whose properties can be investigated employing spectroscopic dI/dV measurements. The tunnelling current can be used to selectively break chemical bonds, but also to induce chemical association. These possibilities give rise to startling new opportunities for physical and chemical experiments on the single atom and single molecule level. Here we provide a short overview on recent results obtained with these techniques.

Quantum Mechanics in Insulators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aeppli, G.; Department of Physics and Astronomy, University College of London, London

Atomic physics is undergoing a large revival because of the possibility of trapping and cooling ions and atoms both for individual quantum control as well as collective quantum states, such as Bose-Einstein condensates. The present lectures start from the 'atomic' physics of isolated atoms in semiconductors and insulators and proceed to coupling them together to yield magnets undergoing quantum phase transitions as well as displaying novel quantum states with no classical analogs. The lectures are based on: G.-Y. Xu et al., Science 317, 1049-1052 (2007); G. Aeppli, P. Warburton, C. Renner, BT Technology Journal, 24, 163-169 (2006); H. M. Ronnowmore » et al., Science 308, 392-395 (2005) and N. Q. Vinh et al., PNAS 105, 10649-10653 (2008).« less

HIAF: New opportunities for atomic physics with highly charged heavy ions

NASA Astrophysics Data System (ADS)

Ma, X.; Wen, W. Q.; Zhang, S. F.; Yu, D. Y.; Cheng, R.; Yang, J.; Huang, Z. K.; Wang, H. B.; Zhu, X. L.; Cai, X.; Zhao, Y. T.; Mao, L. J.; Yang, J. C.; Zhou, X. H.; Xu, H. S.; Yuan, Y. J.; Xia, J. W.; Zhao, H. W.; Xiao, G. Q.; Zhan, W. L.

2017-10-01

A new project, High Intensity heavy ion Accelerator Facility (HIAF), is currently being under design and construction in China. HIAF will provide beams of stable and unstable heavy ions with high energies, high intensities and high quality. An overview of new opportunities for atomic physics using highly charged ions and radioactive heavy ions at HIAF is given.

The Physical Properties of a Lavage Mixture of Pulmonary Surfactant, Perfluorodecaline, and Methylprednisolone (Perfactant Lavage)

DTIC Science & Technology

2014-05-09

release: distribution unlimited Purpose: To characterize the physical properties of a lavage mixture of pulmonary surfactant, perfluorocarbon and...methylprednisolone. Background: Perfluorocarbons (PFCs) are compounds derived from hydrocarbons by the substitution of hydrogen atoms with fluorine...atoms. Perfluorocarbon liquids are colorless, odorless and biologically inert. They are highly dense, due to their molecular weight. Their low

Physics, History, and the German Atomic Bomb.

PubMed

Walker, Mark

2017-04-27

Physics, History, and the German Atomic Bomb. This paper examines the German concept of a nuclear weapon during National Socialism and the Second World War. Zusammenfassung: Physik, Geschichte und die deutsche Atombombe. Dieser Aufsatz untersucht die deutsche Vorstellung einer nuklearen Waffe während des Nationalsozialismus und des Zweiten Weltkrieges. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Optimization and parallelization of the thermal–hydraulic subchannel code CTF for high-fidelity multi-physics applications

DOE PAGES

Salko, Robert K.; Schmidt, Rodney C.; Avramova, Maria N.

2014-11-23

This study describes major improvements to the computational infrastructure of the CTF subchannel code so that full-core, pincell-resolved (i.e., one computational subchannel per real bundle flow channel) simulations can now be performed in much shorter run-times, either in stand-alone mode or as part of coupled-code multi-physics calculations. These improvements support the goals of the Department Of Energy Consortium for Advanced Simulation of Light Water Reactors (CASL) Energy Innovation Hub to develop high fidelity multi-physics simulation tools for nuclear energy design and analysis.

Statistical physics inspired energy-efficient coded-modulation for optical communications.

PubMed

Djordjevic, Ivan B; Xu, Lei; Wang, Ting

2012-04-15

Because Shannon's entropy can be obtained by Stirling's approximation of thermodynamics entropy, the statistical physics energy minimization methods are directly applicable to the signal constellation design. We demonstrate that statistical physics inspired energy-efficient (EE) signal constellation designs, in combination with large-girth low-density parity-check (LDPC) codes, significantly outperform conventional LDPC-coded polarization-division multiplexed quadrature amplitude modulation schemes. We also describe an EE signal constellation design algorithm. Finally, we propose the discrete-time implementation of D-dimensional transceiver and corresponding EE polarization-division multiplexed system. © 2012 Optical Society of America

Unstructured LES of Reacting Multiphase Flows in Realistic Gas Turbine Combustors

NASA Technical Reports Server (NTRS)

Ham, Frank; Apte, Sourabh; Iaccarino, Gianluca; Wu, Xiao-Hua; Herrmann, Marcus; Constantinescu, George; Mahesh, Krishnan; Moin, Parviz

2003-01-01

As part of the Accelerated Strategic Computing Initiative (ASCI) program, an accurate and robust simulation tool is being developed to perform high-fidelity LES studies of multiphase, multiscale turbulent reacting flows in aircraft gas turbine combustor configurations using hybrid unstructured grids. In the combustor, pressurized gas from the upstream compressor is reacted with atomized liquid fuel to produce the combustion products that drive the downstream turbine. The Large Eddy Simulation (LES) approach is used to simulate the combustor because of its demonstrated superiority over RANS in predicting turbulent mixing, which is central to combustion. This paper summarizes the accomplishments of the combustor group over the past year, concentrating mainly on the two major milestones achieved this year: 1) Large scale simulation: A major rewrite and redesign of the flagship unstructured LES code has allowed the group to perform large eddy simulations of the complete combustor geometry (all 18 injectors) with over 100 million control volumes; 2) Multi-physics simulation in complex geometry: The first multi-physics simulations including fuel spray breakup, coalescence, evaporation, and combustion are now being performed in a single periodic sector (1/18th) of an actual Pratt & Whitney combustor geometry.

Spin dynamics and Kondo physics in optical tweezers

NASA Astrophysics Data System (ADS)

Lin, Yiheng; Lester, Brian J.; Brown, Mark O.; Kaufman, Adam M.; Long, Junling; Ball, Randall J.; Isaev, Leonid; Wall, Michael L.; Rey, Ana Maria; Regal, Cindy A.

2016-05-01

We propose to use optical tweezers as a toolset for direct observation of the interplay between quantum statistics, kinetic energy and interactions, and thus implement minimum instances of the Kondo lattice model in systems with few bosonic rubidium atoms. By taking advantage of strong local exchange interactions, our ability to tune the spin-dependent potential shifts between the two wells and complete control over spin and motional degrees of freedom, we design an adiabatic tunneling scheme that efficiently creates a spin-singlet state in one well starting from two initially separated atoms (one atom per tweezer) in opposite spin state. For three atoms in a double-well, two localized in the lowest vibrational mode of each tweezer and one atom in an excited delocalized state, we plan to use similar techniques and observe resonant transfer of two-atom singlet-triplet states between the wells in the regime when the exchange coupling exceeds the mobile atom hopping. Moreover, we argue that such three-atom double-tweezers could potentially be used for quantum computation by encoding logical qubits in collective spin and motional degrees of freedom. Current address: Department of Physics, Harvard University, Cambridge, Massachusetts 02138, USA.

Many-body physics using cold atoms

NASA Astrophysics Data System (ADS)

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, which have Feshbach-induced spin-dependent interactions, to produce a quantum dimer model. I propose an experiment to detect the ground state in this system. In a final project, I develop tools to simulate the dynamics of fermionic superfluids in which fermions interact via a short-range interaction.

Space Applications of the FLUKA Monte-Carlo Code: Lunar and Planetary Exploration

NASA Technical Reports Server (NTRS)

Anderson, V.; Ballarini, F.; Battistoni, G.; Campanella, M.; Carboni, M.; Cerutti, F.; Elkhayari, N.; Empl, A.; Fasso, A.; Ferrari, A.;

A Continuum Diffusion Model for Viscoelastic Materials

DTIC Science & Technology

1988-11-01

ZIP Code) 7b. ADDRESS (CJI. Slow, and ZIP Code) Mechanics Div isi on Office of Naval Research; Code 432 Collge Satio, T as 7843800 Quincy Ave. Collge ...these studies, which involved experimental, analytical, and materials science aspects, were conducted by researchers in the fields of physical and...thermodynamics, with irreversibility stemming from the foregoing variables yr through "growth laws" that correspond to viscous resistance. The physical ageing of

Investigation of protein folding by coarse-grained molecular dynamics with the UNRES force field.

PubMed

Maisuradze, Gia G; Senet, Patrick; Czaplewski, Cezary; Liwo, Adam; Scheraga, Harold A

2010-04-08

Coarse-grained molecular dynamics simulations offer a dramatic extension of the time-scale of simulations compared to all-atom approaches. In this article, we describe the use of the physics-based united-residue (UNRES) force field, developed in our laboratory, in protein-structure simulations. We demonstrate that this force field offers about a 4000-times extension of the simulation time scale; this feature arises both from averaging out the fast-moving degrees of freedom and reduction of the cost of energy and force calculations compared to all-atom approaches with explicit solvent. With massively parallel computers, microsecond folding simulation times of proteins containing about 1000 residues can be obtained in days. A straightforward application of canonical UNRES/MD simulations, demonstrated with the example of the N-terminal part of the B-domain of staphylococcal protein A (PDB code: 1BDD, a three-alpha-helix bundle), discerns the folding mechanism and determines kinetic parameters by parallel simulations of several hundred or more trajectories. Use of generalized-ensemble techniques, of which the multiplexed replica exchange method proved to be the most effective, enables us to compute thermodynamics of folding and carry out fully physics-based prediction of protein structure, in which the predicted structure is determined as a mean over the most populated ensemble below the folding-transition temperature. By using principal component analysis of the UNRES folding trajectories of the formin-binding protein WW domain (PDB code: 1E0L; a three-stranded antiparallel beta-sheet) and 1BDD, we identified representative structures along the folding pathways and demonstrated that only a few (low-indexed) principal components can capture the main structural features of a protein-folding trajectory; the potentials of mean force calculated along these essential modes exhibit multiple minima, as opposed to those along the remaining modes that are unimodal. In addition, a comparison between the structures that are representative of the minima in the free-energy profile along the essential collective coordinates of protein folding (computed by principal component analysis) and the free-energy profile projected along the virtual-bond dihedral angles gamma of the backbone revealed the key residues involved in the transitions between the different basins of the folding free-energy profile, in agreement with existing experimental data for 1E0L .

How to differentiate collective variables in free energy codes: Computer-algebra code generation and automatic differentiation

NASA Astrophysics Data System (ADS)

Giorgino, Toni

2018-07-01

The proper choice of collective variables (CVs) is central to biased-sampling free energy reconstruction methods in molecular dynamics simulations. The PLUMED 2 library, for instance, provides several sophisticated CV choices, implemented in a C++ framework; however, developing new CVs is still time consuming due to the need to provide code for the analytical derivatives of all functions with respect to atomic coordinates. We present two solutions to this problem, namely (a) symbolic differentiation and code generation, and (b) automatic code differentiation, in both cases leveraging open-source libraries (SymPy and Stan Math, respectively). The two approaches are demonstrated and discussed in detail implementing a realistic example CV, the local radius of curvature of a polymer. Users may use the code as a template to streamline the implementation of their own CVs using high-level constructs and automatic gradient computation.

Reviews Equipment: Vibration detector Equipment: SPARK Science Learning System PS-2008 Equipment: Pelton wheel water turbine Book: Atomic: The First War of Physics and the Secret History of the Atom Bomb 1939-49 Book: Outliers: The Story of Success Book: T-Minus: The Race to the Moon Equipment: Fridge Rover Equipment: Red Tide School Spectrophotometer Web Watch

NASA Astrophysics Data System (ADS)

2010-03-01

WE RECOMMEND Vibration detector SEP equipment measures minor tremors in the classroom SPARK Science Learning System PS-2008 Datalogger is easy to use and has lots of added possibilities Atomic: The First War of Physics and the Secret History of the Atom Bomb 1939-49 Book is crammed with the latest on the atom bomb T-Minus: The Race to the Moon Graphic novel depicts the politics as well as the science Fridge Rover Toy car can teach magnetics and energy, and is great fun Red Tide School Spectrophotometer Professional standard equipment for the classroom WORTH A LOOK Pelton wheel water turbine Classroom-sized version of the classic has advantages Outliers: The Story of Success Study of why maths is unpopular is relevant to physics teaching WEB WATCH IOP webcasts are improving but are still not as impressive as Jodrell Bank's Chromoscope website

Analysis of the physical atomic forces between noble gas atoms, alkali ions and halogen ions

NASA Technical Reports Server (NTRS)

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

1986-01-01

The physical forces between atoms and molecules are important in a number of processes of practical importance, including line broadening in radiative processes, gas and crystal properties, adhesion, and thin films. The components of the physical forces between noble gas atoms, alkali ions, and halogen ions are analyzed and a data base for the dispersion forces is developed from the literature based on evaluations with the harmonic oscillator dispersion model for higher order coefficients. The Zener model of the repulsive core is used in the context of the recent asymptotic wave functions of Handler and Smith; and an effective ionization potential within the Handler and Smith wave functions is defined to analyze the two body potential data of Waldman and Gordon, the alkali-halide molecular data, and the noble gas crystal and salt crystal data. A satisfactory global fit to this molecular and crystal data is then reproduced by the model to within several percent. Surface potentials are evaluated for noble gas atoms on noble gas and salt crystal surfaces with surface tension neglected. Within this context, the noble gas surface potentials on noble gas and salt crystals are considered to be accurate to within several percent.

PSI for Low-Enrollment Junior-Senior Physics Courses

ERIC Educational Resources Information Center

Frahm, Charles P.; Young, Robert D.

1976-01-01

The administration of a Personalized System of Instruction (PSI) for junior-senior level courses in mechanics, electricity and magneturn, atomic physics, mathematical physics, physics and computers, astrophysics, and relativity is described. (CP)

Universal structural parameter to quantitatively predict metallic glass properties

DOE PAGES

Ding, Jun; Cheng, Yong-Qiang; Sheng, Howard; ...

2016-12-12

Quantitatively correlating the amorphous structure in metallic glasses (MGs) with their physical properties has been a long-sought goal. Here we introduce flexibility volume' as a universal indicator, to bridge the structural state the MG is in with its properties, on both atomic and macroscopic levels. The flexibility volume combines static atomic volume with dynamics information via atomic vibrations that probe local configurational space and interaction between neighbouring atoms. We demonstrate that flexibility volume is a physically appropriate parameter that can quantitatively predict the shear modulus, which is at the heart of many key properties of MGs. Moreover, the new parametermore » correlates strongly with atomic packing topology, and also with the activation energy for thermally activated relaxation and the propensity for stress-driven shear transformations. These correlations are expected to be robust across a very wide range of MG compositions, processing conditions and length scales.« less

ELECTRON IRRADIATION OF SOLIDS

DOEpatents

Damask, A.C.

1959-11-01

A method is presented for altering physical properties of certain solids, such as enhancing the usefulness of solids, in which atomic interchange occurs through a vacancy mechanism, electron irradiation, and temperature control. In a centain class of metals, alloys, and semiconductors, diffusion or displacement of atoms occurs through a vacancy mechanism, i.e., an atom can only move when there exists a vacant atomic or lattice site in an adjacent position. In the process of the invention highenergy electron irradiation produces additional vacancies in a solid over those normally occurring at a given temperature and allows diffusion of the component atoms of the solid to proceed at temperatures at which it would not occur under thermal means alone in any reasonable length of time. The invention offers a precise way to increase the number of vacancies and thereby, to a controlled degree, change the physical properties of some materials, such as resistivity or hardness.

Ab-initio atomic level stress and role of d-orbitals in CuZr, CuZn and CuY

NASA Astrophysics Data System (ADS)

Ojha, Madhusudan; Nicholson, Don M.; Egami, Takeshi

2015-03-01

Atomic level stress offers a new tool to characterize materials within the local approximation to density functional theory (DFT). Ab-initio atomic level stresses in B2 structures of CuZr, CuZn and CuY are calculated and results are explained on the basis of d-orbital contributions to Density of States (DOS). The overlap of d-orbital DOS plays an important role in the relative magnitude of atomic level stresses in these structures. The trends in atomic level stresses that we observed in these simple B2 structures are also seen in complex structures such as liquids, glasses and solid solutions. The stresses are however modified by the different coordination and relaxed separation distances in these complex structures. We used the Locally Self-Consistent Multiple Scattering (LSMS) code and Vienna Ab-initio Simulation Package (VASP) for ab-initio calculations.

NHEXAS PHASE I ARIZONA STUDY--STANDARD OPERATING PROCEDURE FOR CODING AND CODING VERIFICATION (HAND ENTRY) (UA-D-14.0)

EPA Science Inventory

The purpose of this SOP is to define the coding strategy for coding and coding verification of hand-entered data. It applies to the coding of all physical forms, especially those coded by hand. The strategy was developed for use in the Arizona NHEXAS project and the "Border" st...

Physics: A Career for You?

ERIC Educational Resources Information Center

American Inst. of Physics, New York, NY.

Information is provided for students who may be interested in pursuing a career in physics. This information includes the type of work done and areas studied by physicists in the following areas: nuclear physics, solid-state physics, elementary-particle physics, atomic/molecular/electron physics, fluid/plasma physics, space/planetary physics,…

Physics Division annual review, 1 April 1975--31 March 1976. [ANL

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garvey, G. T.

1976-01-01

An overview is given of Physics Division activities in the following areas: the heavy-ion booster; medium-energy physics; heavy-ion physics; low-energy charged-particle physics; accelerator operations; neutron physics; theoretical nuclear physics, and atomic and molecular physics. A bibliography of publications amounts to 27 pages. (RWR)

Exploring Physics with Computer Animation and PhysGL

NASA Astrophysics Data System (ADS)

Bensky, T. J.

2016-10-01

This book shows how the web-based PhysGL programming environment (http://physgl.org) can be used to teach and learn elementary mechanics (physics) using simple coding exercises. The book's theme is that the lessons encountered in such a course can be used to generate physics-based animations, providing students with compelling and self-made visuals to aid their learning. Topics presented are parallel to those found in a traditional physics text, making for straightforward integration into a typical lecture-based physics course. Users will appreciate the ease at which compelling OpenGL-based graphics and animations can be produced using PhysGL, as well as its clean, simple language constructs. The author argues that coding should be a standard part of lower-division STEM courses, and provides many anecdotal experiences and observations, that include observed benefits of the coding work.

An Analysis of Naval Officer Student Academic Performance in the Operations Analysis Curriculum in Relationship to Academic Profile Codes and other Factors.

DTIC Science & Technology

1985-09-01

Code 0 Physics (Calculus-Based) or Physical Science niscioline 0----------------------------------------- lR averaqe...opportunity for fficers with inadequate math- ematical and physical science backgrounds to establish a good math foundation to be able to gualify for a...technical curricu2um [Ref. 5: page 36]. There is also a six week refresher available that is designed to rapidly cover the calculus and physics

Three-dimensional fuel pin model validation by prediction of hydrogen distribution in cladding and comparison with experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aly, A.; Avramova, Maria; Ivanov, Kostadin

To correctly describe and predict this hydrogen distribution there is a need for multi-physics coupling to provide accurate three-dimensional azimuthal, radial, and axial temperature distributions in the cladding. Coupled high-fidelity reactor-physics codes with a sub-channel code as well as with a computational fluid dynamics (CFD) tool have been used to calculate detailed temperature distributions. These high-fidelity coupled neutronics/thermal-hydraulics code systems are coupled further with the fuel-performance BISON code with a kernel (module) for hydrogen. Both hydrogen migration and precipitation/dissolution are included in the model. Results from this multi-physics analysis is validated utilizing calculations of hydrogen distribution using models informed bymore » data from hydrogen experiments and PIE data.« less

Advancing Efficient All-Electron Electronic Structure Methods Based on Numeric Atom-Centered Orbitals for Energy Related Materials

NASA Astrophysics Data System (ADS)

Blum, Volker

This talk describes recent advances of a general, efficient, accurate all-electron electronic theory approach based on numeric atom-centered orbitals; emphasis is placed on developments related to materials for energy conversion and their discovery. For total energies and electron band structures, we show that the overall accuracy is on par with the best benchmark quality codes for materials, but scalable to large system sizes (1,000s of atoms) and amenable to both periodic and non-periodic simulations. A recent localized resolution-of-identity approach for the Coulomb operator enables O (N) hybrid functional based descriptions of the electronic structure of non-periodic and periodic systems, shown for supercell sizes up to 1,000 atoms; the same approach yields accurate results for many-body perturbation theory as well. For molecular systems, we also show how many-body perturbation theory for charged and neutral quasiparticle excitation energies can be efficiently yet accurately applied using basis sets of computationally manageable size. Finally, the talk highlights applications to the electronic structure of hybrid organic-inorganic perovskite materials, as well as to graphene-based substrates for possible future transition metal compound based electrocatalyst materials. All methods described here are part of the FHI-aims code. VB gratefully acknowledges contributions by numerous collaborators at Duke University, Fritz Haber Institute Berlin, TU Munich, USTC Hefei, Aalto University, and many others around the globe.

The ZPIC educational code suite

NASA Astrophysics Data System (ADS)

Calado, R.; Pardal, M.; Ninhos, P.; Helm, A.; Mori, W. B.; Decyk, V. K.; Vieira, J.; Silva, L. O.; Fonseca, R. A.

2017-10-01

Particle-in-Cell (PIC) codes are used in almost all areas of plasma physics, such as fusion energy research, plasma accelerators, space physics, ion propulsion, and plasma processing, and many other areas. In this work, we present the ZPIC educational code suite, a new initiative to foster training in plasma physics using computer simulations. Leveraging on our expertise and experience from the development and use of the OSIRIS PIC code, we have developed a suite of 1D/2D fully relativistic electromagnetic PIC codes, as well as 1D electrostatic. These codes are self-contained and require only a standard laptop/desktop computer with a C compiler to be run. The output files are written in a new file format called ZDF that can be easily read using the supplied routines in a number of languages, such as Python, and IDL. The code suite also includes a number of example problems that can be used to illustrate several textbook and advanced plasma mechanisms, including instructions for parameter space exploration. We also invite contributions to this repository of test problems that will be made freely available to the community provided the input files comply with the format defined by the ZPIC team. The code suite is freely available and hosted on GitHub at https://github.com/zambzamb/zpic. Work partially supported by PICKSC.

Multigrid based First-Principles Molecular Dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fattebert, Jean-Luc; Osei-Kuffuor, Daniel; Dunn, Ian

2017-06-01

MGmol ls a First-Principles Molecular Dynamics code. It relies on the Born-Oppenheimer approximation and models the electronic structure using Density Functional Theory, either LDA or PBE. Norm-conserving pseudopotentials are used to model atomic cores.

Quantum-Mechanical Combinatorial Design of Solids having Target Properties

NASA Astrophysics Data System (ADS)

Zunger, Alex

2007-03-01

(1) One of the most striking aspects of solid state physics is the diversity of structural forms in which crystals appear in Nature. Not only are there many distinct crystal-types, but combinations of two or more crystalline materials (alloys) give rise to various local geometric atomic patters. The already rich repertoire of such forms has recently been significantly enhanced by the advent of artificial crystal growth techniques (MBE, STM- atom positioning, etc.) that can create desired structural forms, such as superlattices and impurity clusters even in defiance of the rules of equilibrium thermodynamics. (2) At the same time, the fields of chemistry of nanostructures and physics of structural phase-transitions have long revealed that different atomic configurations generally lead to different physical properties even without altering the chemical makeup. While the most widely - known illustration of such ``form controls function'' rule is the dramatically different color, conductivity and hardness of the allotropical forms of pure carbon (diamond,graphite, C60), the physics of semiconductor superstructures and nanostructures is full of striking examples of how optical, magnetic and transport properties depend sensitively on atomic configuration. (3) Yet, the history of material research has generally occurred via accidental discoveries of material structures having interesting physical property (semiconductivity, ferromagnetism; superconductivity etc.). This begs the question: can this discovery process be inverted, i.e. can we first articulate a desired target physical property, then search (within a class) for the configuration that has this property? (4) The number of potentially interesting atomic configurations exhibits a combinatorial explosion, so even fast synthesis or fast computations can not survey all. (5) This talk describes the recent steps made by solid state theory + computational physics to address this ``Inverse Design'' (Franceschetti & Zunger, Nature, 402, 60 (1999) problem. I will show how Genetic Algorithms, in combination with efficient (``Order N'') solutions to the Pseudopotential Schrodinger equation allow us to investigate astronomical spaces of atomic configurations in search of the structure with a target physical property. Only a small fraction of all (˜ 10**14 in our case) configurations need to be examined. Physical properties are either calculated on-the-fly (if it's easy), or first ``Cluster-Expanded'' (if the theory is difficult). I will illustrate this Inverse Band Structure approach for (a) Design of required band-gaps in semiconductor superlattices; (b) architecture of impurity --clusters with desired optical properties (PRL 97, 046401, 2006) (c) search for configuration of magnetic ions in semiconductors that maximize the ferromagnetic Curie temperature (PRL, 97, 047202, 2006).

Population kinetics on K alpha lines of partially ionized Cl atoms.

PubMed

Kawamura, Tohru; Nishimura, Hiroaki; Koike, Fumihiro; Ochi, Yoshihiro; Matsui, Ryoji; Miao, Wen Yong; Okihara, Shinichiro; Sakabe, Shuji; Uschmann, Ingo; Förster, Eckhart; Mima, Kunioki

2002-07-01

A population kinetics code was developed to analyze K alpha emission from partially ionized chlorine atoms in hydrocarbon plasmas. Atomic processes are solved under collisional-radiative equilibrium for two-temperature plasmas. It is shown that the fast electrons dominantly contribute to ionize the K-shell bound electrons (i.e., inner-shell ionization) and the cold electrons to the outer-shell bound ones. Ratios of K alpha lines of partially ionized atoms are presented as a function of cold-electron temperature. The model was validated by observation of the K alpha lines from a chlorinated plastic target irradiated with 1 TW Ti:sapphire laser pulses at 1.5 x 10(17) W/cm(2), inferring a plasma temperature of about 100 eV on the target surface.

BADGER v1.0: A Fortran equation of state library

NASA Astrophysics Data System (ADS)

Heltemes, T. A.; Moses, G. A.

2012-12-01

The BADGER equation of state library was developed to enable inertial confinement fusion plasma codes to more accurately model plasmas in the high-density, low-temperature regime. The code had the capability to calculate 1- and 2-T plasmas using the Thomas-Fermi model and an individual electron accounting model. Ion equation of state data can be calculated using an ideal gas model or via a quotidian equation of state with scaled binding energies. Electron equation of state data can be calculated via the ideal gas model or with an adaptation of the screened hydrogenic model with ℓ-splitting. The ionization and equation of state calculations can be done in local thermodynamic equilibrium or in a non-LTE mode using a variant of the Busquet equivalent temperature method. The code was written as a stand-alone Fortran library for ease of implementation by external codes. EOS results for aluminum are presented that show good agreement with the SESAME library and ionization calculations show good agreement with the FLYCHK code. Program summaryProgram title: BADGERLIB v1.0 Catalogue identifier: AEND_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEND_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 41 480 No. of bytes in distributed program, including test data, etc.: 2 904 451 Distribution format: tar.gz Programming language: Fortran 90. Computer: 32- or 64-bit PC, or Mac. Operating system: Windows, Linux, MacOS X. RAM: 249.496 kB plus 195.630 kB per isotope record in memory Classification: 19.1, 19.7. Nature of problem: Equation of State (EOS) calculations are necessary for the accurate simulation of high energy density plasmas. Historically, most EOS codes used in these simulations have relied on an ideal gas model. This model is inadequate for low-temperature, high-density plasma conditions; the gaseous and liquid phases; and the solid phase. The BADGER code was developed to give more realistic EOS data in these regimes. Solution method: BADGER has multiple, user-selectable models to treat the ions, average-atom ionization state and electrons. Ion models are ideal gas and quotidian equation of state (QEOS), ionization models are Thomas-Fermi and individual accounting method (IEM) formulation of the screened hydrogenic model (SHM) with l-splitting, electron ionization models are ideal gas and a Helmholtz free energy minimization method derived from the SHM. The default equation of state and ionization models are appropriate for plasmas in local thermodynamic equilibrium (LTE). The code can calculate non-LTE equation of state (EOS) and ionization data using a simplified form of the Busquet equivalent-temperature method. Restrictions: Physical data are only provided for elements Z=1 to Z=86. Multiple solid phases are not currently supported. Liquid, gas and plasma phases are combined into a generalized "fluid" phase. Unusual features: BADGER divorces the calculation of average-atom ionization from the electron equation of state model, allowing the user to select ionization and electron EOS models that are most appropriate to the simulation. The included ion ideal gas model uses ground-state nuclear spin data to differentiate between isotopes of a given element. Running time: Example provided only takes a few seconds to run.

The adaption and use of research codes for performance assessment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liebetrau, A.M.

1987-05-01

Models of real-world phenomena are developed for many reasons. The models are usually, if not always, implemented in the form of a computer code. The characteristics of a code are determined largely by its intended use. Realizations or implementations of detailed mathematical models of complex physical and/or chemical processes are often referred to as research or scientific (RS) codes. Research codes typically require large amounts of computing time. One example of an RS code is a finite-element code for solving complex systems of differential equations that describe mass transfer through some geologic medium. Considerable computing time is required because computationsmore » are done at many points in time and/or space. Codes used to evaluate the overall performance of real-world physical systems are called performance assessment (PA) codes. Performance assessment codes are used to conduct simulated experiments involving systems that cannot be directly observed. Thus, PA codes usually involve repeated simulations of system performance in situations that preclude the use of conventional experimental and statistical methods. 3 figs.« less

Digitized forensics: retaining a link between physical and digital crime scene traces using QR-codes

NASA Astrophysics Data System (ADS)

Hildebrandt, Mario; Kiltz, Stefan; Dittmann, Jana

2013-03-01

The digitization of physical traces from crime scenes in forensic investigations in effect creates a digital chain-of-custody and entrains the challenge of creating a link between the two or more representations of the same trace. In order to be forensically sound, especially the two security aspects of integrity and authenticity need to be maintained at all times. Especially the adherence to the authenticity using technical means proves to be a challenge at the boundary between the physical object and its digital representations. In this article we propose a new method of linking physical objects with its digital counterparts using two-dimensional bar codes and additional meta-data accompanying the acquired data for integration in the conventional documentation of collection of items of evidence (bagging and tagging process). Using the exemplary chosen QR-code as particular implementation of a bar code and a model of the forensic process, we also supply a means to integrate our suggested approach into forensically sound proceedings as described by Holder et al.1 We use the example of the digital dactyloscopy as a forensic discipline, where currently progress is being made by digitizing some of the processing steps. We show an exemplary demonstrator of the suggested approach using a smartphone as a mobile device for the verification of the physical trace to extend the chain-of-custody from the physical to the digital domain. Our evaluation of the demonstrator is performed towards the readability and the verification of its contents. We can read the bar code despite its limited size of 42 x 42 mm and rather large amount of embedded data using various devices. Furthermore, the QR-code's error correction features help to recover contents of damaged codes. Subsequently, our appended digital signature allows for detecting malicious manipulations of the embedded data.

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

ERIC Educational Resources Information Center

Teo, Boon K.; Li, Wai-Kee

2011-01-01

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

Physics News in 1983.

ERIC Educational Resources Information Center

Schewe, Phillip F., Ed.

Information is provided on some of the interesting and newsworthy developments in physics and its related fields during 1983. Areas considered include: (1) acoustics; (2) astrophysics; (3) condensed matter physics; (4) crystallography; (5) physics education; (6) electron and atomic physics; (7) elementary particle physics; (8) fluid dynamics; (9)…

Modeling the excitation of global Alfven modes by an external antenna in the Joint European Torus (JET)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huysmans, G.T.A.; Kerner, W.; Borba, D.

1995-05-01

The active excitation of global Alfven modes using the saddle coils in the Joint European Torus (JET) [{ital Plasma} {ital Physics} {ital and} {ital Controlled} {ital Nuclear} {ital Fusion} {ital Research} 1984, Proceedings of the 10th International Conference, London (International Atomic Energy Agency, Vienna, 1985), Vol. 1, p. 11] as the external antenna, will provide information on the damping of global modes without the need to drive the modes unstable. For the modeling of the Alfven mode excitation, the toroidal resistive magnetohydrodynamics (MHD) code CASTOR (Complex Alfven Spectrum in TORoidal geometry) [18{ital th} {ital EPS} {ital Conference} {ital On} {italmore » Controlled} {ital Fusion} {ital and} {ital Plasma} {ital Physics}, Berlin, 1991, edited by P. Bachmann and D. C. Robinson (The European Physical Society, Petit-Lancy, 1991), Vol. 15, Part IV, p. 89] has been extended to calculate the response to an external antenna. The excitation of a high-performance, high beta JET discharge is studied numerically. In particular, the influence of a finite pressure is investigated. Weakly damped low-{ital n} global modes do exist in the gaps in the continuous spectrum at high beta. A pressure-driven global mode is found due to the interaction of Alfven and slow modes. Its frequency scales solely with the plasma temperature, not like a pure Alfven mode with a density and magnetic field.« less

Flow reversal, convection, and modeling in the DIII-D divertor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boedo, J.A.; Porter, G.D.; Schaffer, M.J.

1998-12-01

Measurements of the parallel Mach number of background plasma in the DIII-D tokamak divertor [M. A. Mahdavi {ital et al.} in {ital Proceedings, 16th International Conference}, Montreal, 1996 (International Atomic Energy Agency, Vienna, 1997) Vol. I, p. 397] were performed using a fast scanning Mach probe. The parallel particle flow shows evidence of complex behavior such as reverse flow, i.e., flow away from the target plate, stagnant flow, and large scale convection. For detached discharges, measurements confirm predictions of convective flow towards the divertor target plate at near sound speed over large regions in the divertor. The resulting convected heatmore » flux is a dominant heat transport mechanism in the divertor. For attached discharges with high recycling, particle flow reversal in a thin region at or near the outer separatrix, thereby confirming the existence of a mechanism by which impurities can be transported away from the divertor target plates. Modeling results from the two-dimensional fluid code UEDGE [G. D. Porter and the DIII-D Team, {open_quotes}Divertor characterization experiments and modelling in DIII-D,{close_quotes} in {ital Proceedings of the 23rd European Conference on Controlled Fusion and Plasma Physics}, 24{endash}28 June 1996, Kiev, Ukraine (European Physical Society, Petit-Lancy, Switzerland, 1996), Vol. 20C, Part II, p. 699] can reproduce the main features of the experimental observations. {copyright} {ital 1998 American Institute of Physics.}« less

15 CFR 255.1 - Type of fellowships.

Code of Federal Regulations, 2013 CFR

2013-01-01

... standardization and testing. (b) Practical laboratory training in various branches of physics, chemistry, and... include the usual subdivisions of physics (weights and measures, heat, optics, mechanics, atomic physics...

15 CFR 255.1 - Type of fellowships.

Code of Federal Regulations, 2011 CFR

2011-01-01

... standardization and testing. (b) Practical laboratory training in various branches of physics, chemistry, and... include the usual subdivisions of physics (weights and measures, heat, optics, mechanics, atomic physics...

15 CFR 255.1 - Type of fellowships.

Code of Federal Regulations, 2012 CFR

2012-01-01

... standardization and testing. (b) Practical laboratory training in various branches of physics, chemistry, and... include the usual subdivisions of physics (weights and measures, heat, optics, mechanics, atomic physics...

15 CFR 255.1 - Type of fellowships.

Code of Federal Regulations, 2014 CFR

2014-01-01

... standardization and testing. (b) Practical laboratory training in various branches of physics, chemistry, and... include the usual subdivisions of physics (weights and measures, heat, optics, mechanics, atomic physics...

Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).

PubMed

Hafner, Jürgen

2008-02-13

The development of modern materials science has led to a growing need to understand the phenomena determining the properties of materials on an atomistic level. As the behavior of atoms and electrons is governed by the laws of quantum mechanics, accurate and efficient techniques for solving the basic quantum-mechanical equations for very complex many-atom, many-electron systems are required. The development of density-functional theory (DFT) represents a decisive step forwards in our efforts to develop tools for ab initio atomistic simulations of complex materials, preparing the way towards computational materials design. The development of these ab initio simulation methods, whose aim is to model processes in materials by solving the coupled Newtonian equations of motion of the atoms and the Schrödinger equation for the electrons from first principles without any other input than the atomic numbers of the constituents, is part of fundamental research. Hence, for a long time the development and application of DFT methods has been a domain of academic research. Only during the past decade, based on the development of increasingly sophisticated codes and better computer performance, has the impact of DFT-based simulation methods has spread from academia to industry. New opportunities are opening for innovative materials research across physics, chemistry, surface science and nanotechnology extending even to earth sciences and molecular biology. In 1998 we organized, at the Vienna University of Technology, a first workshop entitled 'Electronic Structure Calculations for Industry and Basic Sciences' (short title 'Theory meets Industry') to celebrate the start of the European Science Foundation (ESF) research program 'Electronic Structure Calculations for Elucidating the Complex Atomistic Behavior of Solids and Surfaces', known as the Ψ(k)-network. At this workshop, researchers from academia presented recent results in the development of ab initio simulation methods and their application to key areas of condensed matter physics. Researchers from industry mainly focused on challenges arising from applied industrial research; contributions describing successful applications of DFT techniques to industrial problems were more scarce. Progress during the last decade has been very fast. The ESF research program has been renewed under the much bolder title 'Towards Computational Materials Design' and is now approaching the end of this second funding period. Due to the development of accurate, efficient and stable software packages for ab initio simulations, DFT-based techniques are now routinely used in many industrial laboratories worldwide. It was therefore considered timely to organize a second 'Theory meets Industry' workshop. The meeting took place between 12-14 June 2007 at the Erwin-Schrödinger-Institute (ESI) for Mathematical Physics in Vienna (Austria). It was sponsored by the Universität Wien through the VASP (Vienna Ab-initio Simulation Program) project, the Center for Computational Materials Science Vienna, the Erwin-Schrödinger-Institute and the ESF Program 'Towards Computational Materials Design'. The program of the workshop was decided by an international advisory board consisting of Ryoji Asahi (Toyota Central Research and Development Laboratory), Risto Nieminen (Helsinki University of Technology), Herve Toulhoat (Institut Français du Pétrole), Erich Wimmer (Materials Design Inc.), Chris Wolverton (Ford Motor Co. and Northwestern University) and Jürgen Hafner (Universität Wien). The 35 invited talks presented at the meeting were divided equally between researchers from academia and from industry. The contributions from academia concentrated on a wide range of new developments in DFT and post-DFT simulations (with contributions from the developers of leading software packages for ab initio simulations), as well as on applications in front-line materials research. In contrast to the first workshop nine years ago, all industrial speakers presented results of extensive ab initio studies in key areas of modern technology, concentrating on catalysis and chemical processing, information technologies, automotive engineering and energy. The proceedings assemble full papers summarizing 23 of the invited talks, abstracts of the remaining invited talks and abstracts of all the poster contributions. It is complemented by a conference summary written by Erich Wimmer. Erich is certainly excellently qualified for this task, because for many years he has played the role of mediator between academia and industry. I shall not anticipate his summary here, but I think that it is fair to say that tremendous progress has been made since the first workshop. Ab initio DFT simulations are now a well established tool for industrial research and, due to the availability of cheap high-performance server clusters, their use is no longer the reserve of large corporate laboratories equipped with supercomputers, but are also accessible to medium-sized enterprises. The basic methodology is still developed by the leading academic research groups. These groups urgently need support from funding agencies and/or industry not only for the basic code development, but also to bring their research codes up to industrial standards of programming, stability, user-friendliness and documentation. The fundamental challenge to theory, however, remains the same: more accurate total energies, application to larger and even more complex systems, and access to new materials properties. Responding to these challenges will require substantial effort at various levels. Achieving greatly improved accuracy of calculated total energies demands an improved description of electronic exchange and correlation. Possible routes (hybrid functionals for solids, dynamical mean field theory (DMFT), many-body perturbation theory (GW), quantum Monte-Carlo) have been presented at this meeting. Access to larger systems could be realized either by codes achieving O (N)-scaling or by adopting a strategy of multi-scale simulations. At least two different O (N)-codes have been discussed at the workshop. But even if these approaches allow ab initio calculations to be performed for ten times as many atoms as before, in terms of linear dimensions, the accessible systems size increases only by a factor of two. Therefore, multi-scale simulations strategies remain a very important issue. Access to new materials properties requires adding new routines to the basic codes. Again, this meeting has highlighted important new developments: evolutionary crystal structure predictions, transport properties of semiconductors and insulators, and calculations of free-energy reaction barriers to name only a few. The task of providing a full 'tool-box' of routines for fast and efficient calculation of many different materials properties evidently exceeds the capacity of a single group of developers. Here, collaboration is necessary between the developers of the basic DFT codes and the expert users of these codes pushing the application of the methodology to new frontiers. Again, it will be important to bring the newly developed routines into a stable, well documented form and to make them accessible to a wide range of users, both in academia and industry. Supporting these efforts is also a challenge to industry. The academic research needs industry's support in many ways. Industry has to make governmental and funding agencies aware of the vital role of our research for future technological development-and a very persuasive way to do that is to invest directly into leading academic groups. As the workshop organizer and editor of the proceedings, I would like to thank all contributors (especially those who accepted the burden of writing a full paper), the members of the Advisory Board for helping to organize such a good program, and the Institute of Physics for their help in the preparation of the proceedings.

FOREWORD: Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12 14 June 2007)

NASA Astrophysics Data System (ADS)

Hafner, Jürgen

2008-02-01

The development of modern materials science has led to a growing need to understand the phenomena determining the properties of materials on an atomistic level. As the behavior of atoms and electrons is governed by the laws of quantum mechanics, accurate and efficient techniques for solving the basic quantum-mechanical equations for very complex many-atom, many-electron systems are required. The development of density-functional theory (DFT) represents a decisive step forwards in our efforts to develop tools for ab initio atomistic simulations of complex materials, preparing the way towards computational materials design. The development of these ab initio simulation methods, whose aim is to model processes in materials by solving the coupled Newtonian equations of motion of the atoms and the Schrödinger equation for the electrons from first principles without any other input than the atomic numbers of the constituents, is part of fundamental research. Hence, for a long time the development and application of DFT methods has been a domain of academic research. Only during the past decade, based on the development of increasingly sophisticated codes and better computer performance, has the impact of DFT-based simulation methods has spread from academia to industry. New opportunities are opening for innovative materials research across physics, chemistry, surface science and nanotechnology extending even to earth sciences and molecular biology. In 1998 we organized, at the Vienna University of Technology, a first workshop entitled 'Electronic Structure Calculations for Industry and Basic Sciences' (short title 'Theory meets Industry') to celebrate the start of the European Science Foundation (ESF) research program 'Electronic Structure Calculations for Elucidating the Complex Atomistic Behavior of Solids and Surfaces', known as the Ψk-network. At this workshop, researchers from academia presented recent results in the development of ab initio simulation methods and their application to key areas of condensed matter physics. Researchers from industry mainly focused on challenges arising from applied industrial research; contributions describing successful applications of DFT techniques to industrial problems were more scarce. Progress during the last decade has been very fast. The ESF research program has been renewed under the much bolder title 'Towards Computational Materials Design' and is now approaching the end of this second funding period. Due to the development of accurate, efficient and stable software packages for ab initio simulations, DFT-based techniques are now routinely used in many industrial laboratories worldwide. It was therefore considered timely to organize a second 'Theory meets Industry' workshop. The meeting took place between 12-14 June 2007 at the Erwin-Schrödinger-Institute (ESI) for Mathematical Physics in Vienna (Austria). It was sponsored by the Universität Wien through the VASP (Vienna Ab-initio Simulation Program) project, the Center for Computational Materials Science Vienna, the Erwin-Schrödinger-Institute and the ESF Program 'Towards Computational Materials Design'. The program of the workshop was decided by an international advisory board consisting of Ryoji Asahi (Toyota Central Research and Development Laboratory), Risto Nieminen (Helsinki University of Technology), Herve Toulhoat (Institut Français du Pétrole), Erich Wimmer (Materials Design Inc.), Chris Wolverton (Ford Motor Co. and Northwestern University) and Jürgen Hafner (Universität Wien). The 35 invited talks presented at the meeting were divided equally between researchers from academia and from industry. The contributions from academia concentrated on a wide range of new developments in DFT and post-DFT simulations (with contributions from the developers of leading software packages for ab initio simulations), as well as on applications in front-line materials research. In contrast to the first workshop nine years ago, all industrial speakers presented results of extensive ab initio studies in key areas of modern technology, concentrating on catalysis and chemical processing, information technologies, automotive engineering and energy. The proceedings assemble full papers summarizing 23 of the invited talks, abstracts of the remaining invited talks and abstracts of all the poster contributions. It is complemented by a conference summary written by Erich Wimmer. Erich is certainly excellently qualified for this task, because for many years he has played the role of mediator between academia and industry. I shall not anticipate his summary here, but I think that it is fair to say that tremendous progress has been made since the first workshop. Ab initio DFT simulations are now a well established tool for industrial research and, due to the availability of cheap high-performance server clusters, their use is no longer the reserve of large corporate laboratories equipped with supercomputers, but are also accessible to medium-sized enterprises. The basic methodology is still developed by the leading academic research groups. These groups urgently need support from funding agencies and/or industry not only for the basic code development, but also to bring their research codes up to industrial standards of programming, stability, user-friendliness and documentation. The fundamental challenge to theory, however, remains the same: more accurate total energies, application to larger and even more complex systems, and access to new materials properties. Responding to these challenges will require substantial effort at various levels. Achieving greatly improved accuracy of calculated total energies demands an improved description of electronic exchange and correlation. Possible routes (hybrid functionals for solids, dynamical mean field theory (DMFT), many-body perturbation theory (GW), quantum Monte-Carlo) have been presented at this meeting. Access to larger systems could be realized either by codes achieving O (N)-scaling or by adopting a strategy of multi-scale simulations. At least two different O (N)-codes have been discussed at the workshop. But even if these approaches allow ab initio calculations to be performed for ten times as many atoms as before, in terms of linear dimensions, the accessible systems size increases only by a factor of two. Therefore, multi-scale simulations strategies remain a very important issue. Access to new materials properties requires adding new routines to the basic codes. Again, this meeting has highlighted important new developments: evolutionary crystal structure predictions, transport properties of semiconductors and insulators, and calculations of free-energy reaction barriers to name only a few. The task of providing a full 'tool-box' of routines for fast and efficient calculation of many different materials properties evidently exceeds the capacity of a single group of developers. Here, collaboration is necessary between the developers of the basic DFT codes and the expert users of these codes pushing the application of the methodology to new frontiers. Again, it will be important to bring the newly developed routines into a stable, well documented form and to make them accessible to a wide range of users, both in academia and industry. Supporting these efforts is also a challenge to industry. The academic research needs industry's support in many ways. Industry has to make governmental and funding agencies aware of the vital role of our research for future technological development—and a very persuasive way to do that is to invest directly into leading academic groups. As the workshop organizer and editor of the proceedings, I would like to thank all contributors (especially those who accepted the burden of writing a full paper), the members of the Advisory Board for helping to organize such a good program, and the Institute of Physics for their help in the preparation of the proceedings.

Introduction to the Contributions of A. Temkin and R. J. Drachman to Atomic Physics

NASA Technical Reports Server (NTRS)

Bhatia, A.K.

2007-01-01

Their work, as is the work of most atomic theorists, is concerned with solving the Schroedinger equation accurately for wave function in cases where there is no exact analytical solution. In particular, Temkin is associated with electron scattering from atoms and ions. When he started there already were a number of methods to study the scattering of electrons from atoms.

Noise in state of the art clocks and their impact for fundamental physics

NASA Technical Reports Server (NTRS)

Maleki, L.

2001-01-01

In this paper a review of the use of advanced atomic clocks in testing the fundamental physical laws will be presented. Noise sources of clocks will be discussed, together with an outline their characterization based on current models. The paper will conclude with a discussion of recent attempts to reduce the fundamental, as well as technical noise in atomic clocks.

The Development of Open University New Generation Learning Model Using Research and Development for Atomic Physics Course PEFI4421

ERIC Educational Resources Information Center

Prayekti

2017-01-01

This research was aimed at developing printed teaching materials of Atomic Physics PEFI4421 Course using Research and Development (R & D) model; which consisted of three major set of activities. The first set consisted of seven stages, the second set consisted of one stage, and the third set consisted of seven stages. This research study was…

Influence of spray nozzle shape upon atomization process

NASA Astrophysics Data System (ADS)

Beniuga, Marius; Mihai, Ioan

2016-12-01

The atomization process is affected by a number of operating parameters (pressure, viscosity, temperature, etc.) [1-6] and the adopted constructive solution. In this article are compared parameters of atomized liquid jet with two nozzles that have different lifespan, one being new and the other one out. The last statement shows that the second nozzle was monitored as time of operation on the one hand and on the other hand, two dimensional nozzles have been analyzed using laser profilometry. To compare the experimental parameters was carried an experimental stand to change the period and pulse width in injecting liquid through two nozzles. Atomized liquid jets were photographed and filmed quickly. Images obtained were analyzed using a Matlab code that allowed to determine a number of parameters that characterize an atomized jet. Knowing the conditions and operating parameters of atomized jet, will establish a new wastewater nozzle block of parameter values that can be implemented in controller that provides dosing of the liquid injected. Experimental measurements to observe the myriad forms of atomized droplets to a wide range of operating conditions, realized using the electronic control module.

Current and Future Critical Issues in Rocket Propulsion Systems

NASA Technical Reports Server (NTRS)

Navaz, Homayun K.; Dix, Jeff C.

1998-01-01

The objective of this research was to tackle several problems that are currently of great importance to NASA. In a liquid rocket engine several complex processes take place that are not thoroughly understood. Droplet evaporation, turbulence, finite rate chemistry, instability, and injection/atomization phenomena are some of the critical issues being encountered in a liquid rocket engine environment. Pulse Detonation Engines (PDE) performance, combustion chamber instability analysis, 60K motor flowfield pattern from hydrocarbon fuel combustion, and 3D flowfield analysis for the Combined Cycle engine were of special interest to NASA. During the summer of 1997, we made an attempt to generate computational results for all of the above problems and shed some light on understanding some of the complex physical phenomena. For this purpose, the Liquid Thrust Chamber Performance (LTCP) code, mainly designed for liquid rocket engine applications, was utilized. The following test cases were considered: (1) Characterization of a detonation wave in a Pulse Detonation Tube; (2) 60K Motor wall temperature studies; (3) Propagation of a pressure pulse in a combustion chamber (under single and two-phase flow conditions); (4) Transonic region flowfield analysis affected by viscous effects; (5) Exploring the viscous differences between a smooth and a corrugated wall; and (6) 3D thrust chamber flowfield analysis of the Combined Cycle engine. It was shown that the LTCP-2D and LTCP-3D codes are capable of solving complex and stiff conservation equations for gaseous and droplet phases in a very robust and efficient manner. These codes can be run on a workstation and personal computers (PC's).

Multi-Dimensional Simulation of LWR Fuel Behavior in the BISON Fuel Performance Code

NASA Astrophysics Data System (ADS)

Williamson, R. L.; Capps, N. A.; Liu, W.; Rashid, Y. R.; Wirth, B. D.

2016-11-01

Nuclear fuel operates in an extreme environment that induces complex multiphysics phenomena occurring over distances ranging from inter-atomic spacing to meters, and times scales ranging from microseconds to years. To simulate this behavior requires a wide variety of material models that are often complex and nonlinear. The recently developed BISON code represents a powerful fuel performance simulation tool based on its material and physical behavior capabilities, finite-element versatility of spatial representation, and use of parallel computing. The code can operate in full three dimensional (3D) mode, as well as in reduced two dimensional (2D) modes, e.g., axisymmetric radial-axial ( R- Z) or plane radial-circumferential ( R- θ), to suit the application and to allow treatment of global and local effects. A BISON case study was used to illustrate analysis of Pellet Clad Mechanical Interaction failures from manufacturing defects using combined 2D and 3D analyses. The analysis involved commercial fuel rods and demonstrated successful computation of metrics of interest to fuel failures, including cladding peak hoop stress and strain energy density. In comparison with a failure threshold derived from power ramp tests, results corroborate industry analyses of the root cause of the pellet-clad interaction failures and illustrate the importance of modeling 3D local effects around fuel pellet defects, which can produce complex effects including cold spots in the cladding, stress concentrations, and hot spots in the fuel that can lead to enhanced cladding degradation such as hydriding, oxidation, CRUD formation, and stress corrosion cracking.

Multi-Dimensional Simulation of LWR Fuel Behavior in the BISON Fuel Performance Code

DOE PAGES

Williamson, R. L.; Capps, N. A.; Liu, W.; ...

2016-09-27

Nuclear fuel operates in an extreme environment that induces complex multiphysics phenomena occurring over distances ranging from inter-atomic spacing to meters, and times scales ranging from microseconds to years. To simulate this behavior requires a wide variety of material models that are often complex and nonlinear. The recently developed BISON code represents a powerful fuel performance simulation tool based on its material and physical behavior capabilities, finite-element versatility of spatial representation, and use of parallel computing. The code can operate in full three dimensional (3D) mode, as well as in reduced two dimensional (2D) modes, e.g., axisymmetric radial-axial (R-Z) ormore » plane radial-circumferential (R-θ), to suit the application and to allow treatment of global and local effects. A BISON case study was used in this paper to illustrate analysis of Pellet Clad Mechanical Interaction failures from manufacturing defects using combined 2D and 3D analyses. The analysis involved commercial fuel rods and demonstrated successful computation of metrics of interest to fuel failures, including cladding peak hoop stress and strain energy density. Finally, in comparison with a failure threshold derived from power ramp tests, results corroborate industry analyses of the root cause of the pellet-clad interaction failures and illustrate the importance of modeling 3D local effects around fuel pellet defects, which can produce complex effects including cold spots in the cladding, stress concentrations, and hot spots in the fuel that can lead to enhanced cladding degradation such as hydriding, oxidation, CRUD formation, and stress corrosion cracking.« less

Enhanced Verification Test Suite for Physics Simulation Codes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kamm, J R; Brock, J S; Brandon, S T

2008-10-10

This document discusses problems with which to augment, in quantity and in quality, the existing tri-laboratory suite of verification problems used by Los Alamos National Laboratory (LANL), Lawrence Livermore National Laboratory (LLNL), and Sandia National Laboratories (SNL). The purpose of verification analysis is demonstrate whether the numerical results of the discretization algorithms in physics and engineering simulation codes provide correct solutions of the corresponding continuum equations. The key points of this document are: (1) Verification deals with mathematical correctness of the numerical algorithms in a code, while validation deals with physical correctness of a simulation in a regime of interest.more » This document is about verification. (2) The current seven-problem Tri-Laboratory Verification Test Suite, which has been used for approximately five years at the DOE WP laboratories, is limited. (3) Both the methodology for and technology used in verification analysis have evolved and been improved since the original test suite was proposed. (4) The proposed test problems are in three basic areas: (a) Hydrodynamics; (b) Transport processes; and (c) Dynamic strength-of-materials. (5) For several of the proposed problems we provide a 'strong sense verification benchmark', consisting of (i) a clear mathematical statement of the problem with sufficient information to run a computer simulation, (ii) an explanation of how the code result and benchmark solution are to be evaluated, and (iii) a description of the acceptance criterion for simulation code results. (6) It is proposed that the set of verification test problems with which any particular code be evaluated include some of the problems described in this document. Analysis of the proposed verification test problems constitutes part of a necessary--but not sufficient--step that builds confidence in physics and engineering simulation codes. More complicated test cases, including physics models of greater sophistication or other physics regimes (e.g., energetic material response, magneto-hydrodynamics), would represent a scientifically desirable complement to the fundamental test cases discussed in this report. The authors believe that this document can be used to enhance the verification analyses undertaken at the DOE WP Laboratories and, thus, to improve the quality, credibility, and usefulness of the simulation codes that are analyzed with these problems.« less

Essay: Samuel Abraham Goudsmit (1902 1978)

NASA Astrophysics Data System (ADS)

Bederson, Benjamin

2008-07-01

When Sam Goudsmit was 23, he and George Uhlenbeck hypothesized that the electron had spin. Sam was a well-known atomic physicist working at the University of Michigan when World War II began. During the war he first worked on radar at the MIT Radiation Lab, and then in the waning days of the war in Europe he led a mission to determine how far the Nazis had gotten in developing an atomic bomb. After chairing the Physics Department at Brookhaven, in 1950 APS named Goudsmit Managing Editor of Physical Review and Reviews of Modern Physics; in 1966 he was named Editor-in-Chief. He founded Physical Review Letters in 1958.

A computer model for liquid jet atomization in rocket thrust chambers

NASA Astrophysics Data System (ADS)

Giridharan, M. G.; Lee, J. G.; Krishnan, A.; Yang, H. Q.; Ibrahim, E.; Chuech, S.; Przekwas, A. J.

1991-12-01

The process of atomization has been used as an efficient means of burning liquid fuels in rocket engines, gas turbine engines, internal combustion engines, and industrial furnaces. Despite its widespread application, this complex hydrodynamic phenomenon has not been well understood, and predictive models for this process are still in their infancy. The difficulty in simulating the atomization process arises from the relatively large number of parameters that influence it, including the details of the injector geometry, liquid and gas turbulence, and the operating conditions. In this study, numerical models are developed from first principles, to quantify factors influencing atomization. For example, the surface wave dynamics theory is used for modeling the primary atomization and the droplet energy conservation principle is applied for modeling the secondary atomization. The use of empirical correlations has been minimized by shifting the analyses to fundamental levels. During applications of these models, parametric studies are performed to understand and correlate the influence of relevant parameters on the atomization process. The predictions of these models are compared with existing experimental data. The main tasks of this study were the following: development of a primary atomization model; development of a secondary atomization model; development of a model for impinging jets; development of a model for swirling jets; and coupling of the primary atomization model with a CFD code.

Correlations between interacting Rydberg atoms

NASA Astrophysics Data System (ADS)

Paris-Mandoki, Asaf; Braun, Christoph; Hofferberth, Sebastian

2018-04-01

This paper is a short introduction to Rydberg physics and quantum nonlinear optics using Rydberg atoms. It has been prepared as a compliment to a series of lectures delivered during the Latin American School of Physics "Marcos Moshinsky" 2017. We provide a short introduction to the properties of individual Rydberg atoms and discuss in detail how the interaction potential between Rydberg atom pairs is calculated. We then discuss how this interaction gives rise to the Rydberg blockade mechanism. With the aid of hallmark experiments in the field applications of the blockade for creating correlated quantum systems are discussed. Our aim is to give an overview of this exciting and rapidly evolving field. The interested reader is referred to original work and more comprehensive reviews and tutorials for further details on these subjects.

Study of no-man's land physics in the total-f gyrokinetic code XGC1

NASA Astrophysics Data System (ADS)

Ku, Seung Hoe; Chang, C. S.; Lang, J.

2014-10-01

While the ``transport shortfall'' in the ``no-man's land'' has been observed often in delta-f codes, it has not yet been observed in the global total-f gyrokinetic particle code XGC1. Since understanding the interaction between the edge and core transport appears to be a critical element in the prediction for ITER performance, understanding the no-man's land issue is an important physics research topic. Simulation results using the Holland case will be presented and the physics causing the shortfall phenomenon will be discussed. Nonlinear nonlocal interaction of turbulence, secondary flows, and transport appears to be the key.

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

NASA Astrophysics Data System (ADS)

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

2017-09-01

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

Statistical dielectronic recombination rates for multielectron ions in plasma

NASA Astrophysics Data System (ADS)

Demura, A. V.; Leont'iev, D. S.; Lisitsa, V. S.; Shurygin, V. A.

2017-10-01

We describe the general analytic derivation of the dielectronic recombination (DR) rate coefficient for multielectron ions in a plasma based on the statistical theory of an atom in terms of the spatial distribution of the atomic electron density. The dielectronic recombination rates for complex multielectron tungsten ions are calculated numerically in a wide range of variation of the plasma temperature, which is important for modern nuclear fusion studies. The results of statistical theory are compared with the data obtained using level-by-level codes ADPAK, FAC, HULLAC, and experimental results. We consider different statistical DR models based on the Thomas-Fermi distribution, viz., integral and differential with respect to the orbital angular momenta of the ion core and the trapped electron, as well as the Rost model, which is an analog of the Frank-Condon model as applied to atomic structures. In view of its universality and relative simplicity, the statistical approach can be used for obtaining express estimates of the dielectronic recombination rate coefficients in complex calculations of the parameters of the thermonuclear plasmas. The application of statistical methods also provides information for the dielectronic recombination rates with much smaller computer time expenditures as compared to available level-by-level codes.

DOE Office of Scientific and Technical Information (OSTI.GOV)

BRISC is a developmental prototype for a nextgeneration “systems-level” integrated performance and safety code (IPSC) for nuclear reactors. Its development served to demonstrate how a lightweight multi-physics coupling approach can be used to tightly couple the physics models in several different physics codes (written in a variety of languages) into one integrated package for simulating accident scenarios in a liquid sodium cooled “burner” nuclear reactor. For example, the RIO Fluid Flow and Heat transfer code developed at Sandia (SNL: Chris Moen, Dept. 08005) is used in BRISC to model fluid flow and heat transfer, as well as conduction heat transfermore » in solids. Because BRISC is a prototype, its most practical application is as a foundation or starting point for developing a true production code. The sub-codes and the associated models and correlations currently employed within BRISC were chosen to cover the required application space and demonstrate feasibility, but were not optimized or validated against experimental data within the context of their use in BRISC.« less

ecode - Electron Transport Algorithm Testing v. 1.0

DOE Office of Scientific and Technical Information (OSTI.GOV)

Franke, Brian C.; Olson, Aaron J.; Bruss, Donald Eugene

2016-10-05

ecode is a Monte Carlo code used for testing algorithms related to electron transport. The code can read basic physics parameters, such as energy-dependent stopping powers and screening parameters. The code permits simple planar geometries of slabs or cubes. Parallelization consists of domain replication, with work distributed at the start of the calculation and statistical results gathered at the end of the calculation. Some basic routines (such as input parsing, random number generation, and statistics processing) are shared with the Integrated Tiger Series codes. A variety of algorithms for uncertainty propagation are incorporated based on the stochastic collocation and stochasticmore » Galerkin methods. These permit uncertainty only in the total and angular scattering cross sections. The code contains algorithms for simulating stochastic mixtures of two materials. The physics is approximate, ranging from mono-energetic and isotropic scattering to screened Rutherford angular scattering and Rutherford energy-loss scattering (simple electron transport models). No production of secondary particles is implemented, and no photon physics is implemented.« less

Establishing confidence in complex physics codes: Art or science?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Trucano, T.

1997-12-31

The ALEGRA shock wave physics code, currently under development at Sandia National Laboratories and partially supported by the US Advanced Strategic Computing Initiative (ASCI), is generic to a certain class of physics codes: large, multi-application, intended to support a broad user community on the latest generation of massively parallel supercomputer, and in a continual state of formal development. To say that the author has ``confidence`` in the results of ALEGRA is to say something different than that he believes that ALEGRA is ``predictive.`` It is the purpose of this talk to illustrate the distinction between these two concepts. The authormore » elects to perform this task in a somewhat historical manner. He will summarize certain older approaches to code validation. He views these methods as aiming to establish the predictive behavior of the code. These methods are distinguished by their emphasis on local information. He will conclude that these approaches are more art than science.« less

JavaGenes Molecular Evolution

NASA Technical Reports Server (NTRS)

Lohn, Jason; Smith, David; Frank, Jeremy; Globus, Al; Crawford, James

2007-01-01

JavaGenes is a general-purpose, evolutionary software system written in Java. It implements several versions of a genetic algorithm, simulated annealing, stochastic hill climbing, and other search techniques. This software has been used to evolve molecules, atomic force field parameters, digital circuits, Earth Observing Satellite schedules, and antennas. This version differs from version 0.7.28 in that it includes the molecule evolution code and other improvements. Except for the antenna code, JaveGenes is available for NASA Open Source distribution.

Update and evaluation of decay data for spent nuclear fuel analyses

NASA Astrophysics Data System (ADS)

Simeonov, Teodosi; Wemple, Charles

2017-09-01

Studsvik's approach to spent nuclear fuel analyses combines isotopic concentrations and multi-group cross-sections, calculated by the CASMO5 or HELIOS2 lattice transport codes, with core irradiation history data from the SIMULATE5 reactor core simulator and tabulated isotopic decay data. These data sources are used and processed by the code SNF to predict spent nuclear fuel characteristics. Recent advances in the generation procedure for the SNF decay data are presented. The SNF decay data includes basic data, such as decay constants, atomic masses and nuclide transmutation chains; radiation emission spectra for photons from radioactive decay, alpha-n reactions, bremsstrahlung, and spontaneous fission, electrons and alpha particles from radioactive decay, and neutrons from radioactive decay, spontaneous fission, and alpha-n reactions; decay heat production; and electro-atomic interaction data for bremsstrahlung production. These data are compiled from fundamental (ENDF, ENSDF, TENDL) and processed (ESTAR) sources for nearly 3700 nuclides. A rigorous evaluation procedure of internal consistency checks and comparisons to measurements and benchmarks, and code-to-code verifications is performed at the individual isotope level and using integral characteristics on a fuel assembly level (e.g., decay heat, radioactivity, neutron and gamma sources). Significant challenges are presented by the scope and complexity of the data processing, a dearth of relevant detailed measurements, and reliance on theoretical models for some data.

GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations.

PubMed

Maia, Julio Daniel Carvalho; Urquiza Carvalho, Gabriel Aires; Mangueira, Carlos Peixoto; Santana, Sidney Ramos; Cabral, Lucidio Anjos Formiga; Rocha, Gerd B

2012-09-11

In this study, we present some modifications in the semiempirical quantum chemistry MOPAC2009 code that accelerate single-point energy calculations (1SCF) of medium-size (up to 2500 atoms) molecular systems using GPU coprocessors and multithreaded shared-memory CPUs. Our modifications consisted of using a combination of highly optimized linear algebra libraries for both CPU (LAPACK and BLAS from Intel MKL) and GPU (MAGMA and CUBLAS) to hasten time-consuming parts of MOPAC such as the pseudodiagonalization, full diagonalization, and density matrix assembling. We have shown that it is possible to obtain large speedups just by using CPU serial linear algebra libraries in the MOPAC code. As a special case, we show a speedup of up to 14 times for a methanol simulation box containing 2400 atoms and 4800 basis functions, with even greater gains in performance when using multithreaded CPUs (2.1 times in relation to the single-threaded CPU code using linear algebra libraries) and GPUs (3.8 times). This degree of acceleration opens new perspectives for modeling larger structures which appear in inorganic chemistry (such as zeolites and MOFs), biochemistry (such as polysaccharides, small proteins, and DNA fragments), and materials science (such as nanotubes and fullerenes). In addition, we believe that this parallel (GPU-GPU) MOPAC code will make it feasible to use semiempirical methods in lengthy molecular simulations using both hybrid QM/MM and QM/QM potentials.

Thermally activated decomposition of (Ga,Mn)As thin layer at medium temperature post growth annealing

NASA Astrophysics Data System (ADS)

Melikhov, Y.; Konstantynov, P.; Domagala, J.; Sadowski, J.; Chernyshova, M.; Wojciechowski, T.; Syryanyy, Y.; Demchenko, I. N.

2016-05-01

The redistribution of Mn atoms in Ga1-xMnxAs layer during medium-temperature annealing, 250-450 oC, by Mn K-edge X-ray absorption fine structure (XAFS) recorded at ALBA facility, was studied. For this purpose Ga1-xMnxAs thin layer with x=0.01 was grown on AlAs buffer layer deposited on GaAs(100) substrate by molecular beam epitaxy (MBE) followed by annealing. The examined layer was detached from the substrate using a “lift-off” procedure in order to eliminate elastic scattering in XAFS spectra. Fourier transform analysis of experimentally obtained EXAFS spectra allowed to propose a model which describes a redistribution/diffusion of Mn atoms in the host matrix. Theoretical XANES spectra, simulated using multiple scattering formalism (FEFF code) with the support of density functional theory (WIEN2k code), qualitatively describe the features observed in the experimental fine structure.

Comparisons of laboratory wavelength measurements with theoretical calculations for neon-like through lithium-like argon, sulfur, and silicon

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lepson, J K; Beiersdorfer, P; Behar, E

Atomic structure codes have a difficult time accurately calculating the wavelengths of many-electron ions without the benefit of laboratory measurements. This is especially true for wavelengths of lines in the extreme ultraviolet and soft x-ray regions. We are using the low-energy capability of the Livermore electron beam ion traps to compile a comprehensive catalog of astrophysically relevant emission lines in support of satellite x-ray observations. Our database includes wavelength measurements, relative intensities, and line assignments, and is compared to a full set of calculations using the Hebrew University - Lawrence Livermore Atomic Code (HULLAC). Mean deviation of HULLAC calculations frommore » our measured wavelength values is highest for L-shell transitions of neon-like ions and lowest for lithium-like ions, ranging from a mean deviation of over 0.5 {angstrom} for Si V to 12 m{angstrom} in Ar XVI.« less

Suprathermal electrons in kJ-laser produced plasmas: M- shell resolved high-resolution x-ray spectroscopic study of transient matter evolution

NASA Astrophysics Data System (ADS)

Condamine, F. P.; Šmíd, M.; Renner, O.; Dozières, M.; Thais, F.; Angelo, P.; Bobin, J.-L.; Rosmej, F. B.

2016-05-01

Hot electrons are of key importance to understand many physical processes in plasma physics. They impact strongly on atomic physics as almost all radiative properties are seriously modified. X-ray spectroscopy is of particular interest due to reduced photoabsorption in dense matter. We report on a study of the copper Kα X-ray emission conducted at the ns, kJ laser facility PALS, Prague, Czech Republic. Thin copper foils have been irradiated with 1ω pulses. Two spherically bent quartz Bragg crystal spectrometers with high spectral and spatial resolution have been set up simultaneously to achieve a high level of confidence in the spectral distribution. In particular, an emission on the red wing of the Kα2 transition (λ = 1.5444 Å) could be identified with complex atomic structure calculations. We discuss possible implications for the analysis of non-equilibrium phenomena and present first atomic physics simulations.

Convolution Operations on Coding Metasurface to Reach Flexible and Continuous Controls of Terahertz Beams.

PubMed

Liu, Shuo; Cui, Tie Jun; Zhang, Lei; Xu, Quan; Wang, Qiu; Wan, Xiang; Gu, Jian Qiang; Tang, Wen Xuan; Qing Qi, Mei; Han, Jia Guang; Zhang, Wei Li; Zhou, Xiao Yang; Cheng, Qiang

2016-10-01

The concept of coding metasurface makes a link between physically metamaterial particles and digital codes, and hence it is possible to perform digital signal processing on the coding metasurface to realize unusual physical phenomena. Here, this study presents to perform Fourier operations on coding metasurfaces and proposes a principle called as scattering-pattern shift using the convolution theorem, which allows steering of the scattering pattern to an arbitrarily predesigned direction. Owing to the constant reflection amplitude of coding particles, the required coding pattern can be simply achieved by the modulus of two coding matrices. This study demonstrates that the scattering patterns that are directly calculated from the coding pattern using the Fourier transform have excellent agreements to the numerical simulations based on realistic coding structures, providing an efficient method in optimizing coding patterns to achieve predesigned scattering beams. The most important advantage of this approach over the previous schemes in producing anomalous single-beam scattering is its flexible and continuous controls to arbitrary directions. This work opens a new route to study metamaterial from a fully digital perspective, predicting the possibility of combining conventional theorems in digital signal processing with the coding metasurface to realize more powerful manipulations of electromagnetic waves.

Some physics from 550 BC to AD 1948.

PubMed

Ganz, Jeremy C

2014-01-01

This chapter outlines terminology and its origins. It traces the development of physics ideas from Thales of Miletus, via Isaac Newton, to the nuclear physics investigations at the beginning of the twentieth century. It also outlines the evolving technology required to make the discoveries that would form the basis of radiosurgery. Up to the 1920s, all experiments on atomic structure and radioactivity had involved the use of vacuum tubes and naturally occurring radioactive substances. There was a need to make useable subatomic particles to obtain better understanding of the interior structure of atoms. Because of this, machines that could make atoms move at high speed were invented, known as particle accelerators. A new era had dawned. There is a brief mention of the effect of radiation on living tissue and of the units used to measure it.

PREFACE: Proceedings of the First International Workshop on the Theoretical Calculation of ELNES and XANES (TEX2008) (Nagoya, Japan, 2-4 July 2008) Proceedings of the First International Workshop on the Theoretical Calculation of ELNES and XANES (TEX2008) (Nagoya, Japan, 2-4 July 2008)

NASA Astrophysics Data System (ADS)

Tanaka, Isao; Mizoguchi, Teruyasu; Yamamoto, Tomoyuki

2009-03-01

Both electron energy loss near edge structure (ELNES) spectroscopy and x-ray absorption near edge structure (XANES) spectroscopy provide information on the local structural and chemical environments of selected elements of interest. Recent technological progress in scanning transmission electron microscopy has enabled ELNES measurements with atomic column spatial resolution. Very dilute concentrations (nanograms per milliliter or ppb level) of dopants can be observed using third-generation synchrotron facilities when x-ray fluorescence is measured with highly efficient detectors. With such technical developments, ELNES and XANES have become established as essential tools in a large number of fields of natural science, including condensed matter physics, chemistry, mineralogy and materials science. In addition to these developments in experimental methodology, notable progress in reproducing spectra using theoretical methods has recently been made. Using first-principles methods, one can analyze and interpret spectra without reference to experiment. This is quite important since we are often interested in the analysis of exotic materials or specific atoms located at lattice discontinuities such as surfaces and interfaces, where appropriate experimental data are difficult to obtain. Using the structures predicted by reliable first-principles calculations, one can calculate theoretical ELNES and XANES spectra without too much difficulty even in such cases. Despite the fact that ELNES and XANES probe the same phenomenon—essentially the electric dipole transition from a core orbital to an unoccupied band—there have not been many opportunities for researchers in the two areas to meet and discuss. Theoretical calculations of ELNES spectra have been mainly confined to the electron microscopy community. On the other hand, the theory of XANES has been developed principally by researchers in the x-ray community. Publications describing the methods have been written more-or-less independently by the two communities. The three-day workshop on the Theoretical Calculation of ELNES and XANES (TEX2008) was planned to help remedy this situation. It aimed to demonstrate capability of state-of-the-art theoretical techniques to explain and predict ELNES and XANES spectra, and to allow deep discussion between scientists in the two communities. It also provided an excellent opportunity to introduce experimentalists to the computational techniques available. Invited talks and poster presentations by leading scientists were given on the first day, which was followed by tutorial sessions for five computer programs on the second and third days. Excellent lectures were given by Peter Blaha (Vienna, Austria) on the WIEN2k code, Chris J Pickard (St Andrews, UK) on the CASTEP code, John J Rehr (Seattle, USA) on the FEFF8 code, Frank de Groot (Utrecht, The Netherlands) on the CTM4XAS code, and Hidekazu Ikeno (Kyoto, Japan) on the first-principles CI-multiplet code. Thanks to the enthusiastic participation of more than 100 scientists from around the world, the workshop was a complete success. The aim of this special issue in Journal of Physics: Condensed Matter is to share with the readers the most up-to-date knowledge presented at the workshop. We believe this will prove useful as a reference for researchers in many different fields, as well as an overview of the current status and future directions of theoretical calculations for ELNES and XANES. TEX2008 was a satellite meeting of the First International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC1) (Nagoya, Japan, 29-30 June 2008), which was held in commemoration of the establishment of the Nanostuctures Research Laboratory (NSRL) at the Japan Fine Ceramics Center (JFCC) and as a daughter event of EXPO 2005, Aichi, Japan. A Grant-in-Aid for Scientific Research on Priority Areas 'Nano Materials Science for Atomic-Scale Modification' from the Ministry of Education, Culture, Sports and Technology (MEXT) and support from the Chubu Economic Federation for the workshop are gratefully acknowledged.

A Comparison of EAST Shock-Tube Radiation Measurements with a New Air Radiation Model

NASA Technical Reports Server (NTRS)

Johnston, Christopher O.

2008-01-01

This paper presents a comparison between the recent EAST shock tube radiation measurements (Grinstead et al., AIAA 2008-1244) and the HARA radiation model. The equilibrium and nonequilibrium radiation measurements are studied for conditions relevant to lunar-return shock-layers; specifically shock velocities ranging from 9 to 11 kilometers per second at initial pressures of 0.1 and 0.3 Torr. The simulated shock-tube flow is assumed one-dimensional and is calculated using the LAURA code, while a detailed nonequilibrium radiation prediction is obtained in an uncoupled manner from the HARA code. The measured and predicted intensities are separated into several spectral ranges to isolate significant spectral features, mainly strong atomic line multiplets. The equations and physical data required for the prediction of these strong atomic lines are reviewed and their uncertainties identified. The 700-1020 nm wavelength range, which accounts for roughly 30% of the radiative flux to a peak-heating lunar return shock-layer, is studied in detail and the measurements and predictions are shown to agree within 15% in equilibrium. The plus or minus 1.5% uncertainty on the measured shock velocity is shown to cause up to a plus or minus 30% difference in the predicted radiation. This band of predictions contains the measured values in almost all cases. For the highly nonequilibrium 0.1 Torr cases, the nonequilibrium radiation peaks are under-predicted by about half. This under-prediction is considered acceptable when compared to the order-of-magnitude over-prediction obtained using a Boltzmann population of electronic states. The reasonable comparison in the nonequilibrium regions provides validation for both the non-Boltzmann modeling in HARA and the thermochemical nonequilibrium modeling in LAURA. The N2 (+)(1-) and N2(2+) molecular band systems are studied in the 290 480 nm wavelength range for both equilibrium and nonequilibrium regimes. The non-Boltzmann rate models for these systems, which have significant uncertainties, are tuned to improve the comparison with measurements.

Scheduling observational and physical practice: influence on the coding of simple motor sequences.

PubMed

Ellenbuerger, Thomas; Boutin, Arnaud; Blandin, Yannick; Shea, Charles H; Panzer, Stefan

2012-01-01

The main purpose of the present experiment was to determine the coordinate system used in the development of movement codes when observational and physical practice are scheduled across practice sessions. The task was to reproduce a 1,300-ms spatial-temporal pattern of elbow flexions and extensions. An intermanual transfer paradigm with a retention test and two effector (contralateral limb) transfer tests was used. The mirror effector transfer test required the same pattern of homologous muscle activation and sequence of limb joint angles as that performed or observed during practice, and the non-mirror effector transfer test required the same spatial pattern movements as that performed or observed. The test results following the first acquisition session replicated the findings of Gruetzmacher, Panzer, Blandin, and Shea (2011) . The results following the second acquisition session indicated a strong advantage for participants who received physical practice in both practice sessions or received observational practice followed by physical practice. This advantage was found on both the retention and the mirror transfer tests compared to the non-mirror transfer test. These results demonstrate that codes based in motor coordinates can be developed relatively quickly and effectively for a simple spatial-temporal movement sequence when participants are provided with physical practice or observation followed by physical practice, but physical practice followed by observational practice or observational practice alone limits the development of codes based in motor coordinates.

Resonant quantum transitions in trapped antihydrogen atoms.

PubMed

Amole, C; Ashkezari, M D; Baquero-Ruiz, M; Bertsche, W; Bowe, P D; Butler, E; Capra, A; Cesar, C L; Charlton, M; Deller, A; Donnan, P H; Eriksson, S; Fajans, J; Friesen, T; Fujiwara, M C; Gill, D R; Gutierrez, A; Hangst, J S; Hardy, W N; Hayden, M E; Humphries, A J; Isaac, C A; Jonsell, S; Kurchaninov, L; Little, A; Madsen, N; McKenna, J T K; Menary, S; Napoli, S C; Nolan, P; Olchanski, K; Olin, A; Pusa, P; Rasmussen, C Ø; Robicheaux, F; Sarid, E; Shields, C R; Silveira, D M; Stracka, S; So, C; Thompson, R I; van der Werf, D P; Wurtele, J S

2012-03-07

The hydrogen atom is one of the most important and influential model systems in modern physics. Attempts to understand its spectrum are inextricably linked to the early history and development of quantum mechanics. The hydrogen atom's stature lies in its simplicity and in the accuracy with which its spectrum can be measured and compared to theory. Today its spectrum remains a valuable tool for determining the values of fundamental constants and for challenging the limits of modern physics, including the validity of quantum electrodynamics and--by comparison with measurements on its antimatter counterpart, antihydrogen--the validity of CPT (charge conjugation, parity and time reversal) symmetry. Here we report spectroscopy of a pure antimatter atom, demonstrating resonant quantum transitions in antihydrogen. We have manipulated the internal spin state of antihydrogen atoms so as to induce magnetic resonance transitions between hyperfine levels of the positronic ground state. We used resonant microwave radiation to flip the spin of the positron in antihydrogen atoms that were magnetically trapped in the ALPHA apparatus. The spin flip causes trapped anti-atoms to be ejected from the trap. We look for evidence of resonant interaction by comparing the survival rate of trapped atoms irradiated with microwaves on-resonance to that of atoms subjected to microwaves that are off-resonance. In one variant of the experiment, we detect 23 atoms that survive in 110 trapping attempts with microwaves off-resonance (0.21 per attempt), and only two atoms that survive in 103 attempts with microwaves on-resonance (0.02 per attempt). We also describe the direct detection of the annihilation of antihydrogen atoms ejected by the microwaves.

The quantization of the atom in three acts

NASA Astrophysics Data System (ADS)

Ridgen, J. S.

2001-01-01

The challenge that faced physicists soon after the discovery of the quantum in 1900 was to determine the structure of the atom. Success came through the application of quantum ideas to this challenge. The focus of these efforts was the hydrogen atom. Three very different approaches led to the successful explanation of the Balmer series of hydrogen and, in the process, the foundation for atomic and molecular physics was established.

Physics Division progress report for period ending June 30, 1981

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

1981-11-01

Progress is reported in detail in the following areas: Holifield Heavy-Ion Research Facility, nuclear physics, the UNISOR program, neutron physics, theoretical physics, the Nuclear Data Project, atomic and plasma physics, and high energy physics. Publications are listed. Separate abstracts were prepared for 34 papers. (WHK)

Physics Teachers' Views on Their Initial Teacher Education

ERIC Educational Resources Information Center

Buabeng, Isaac; Conner, Lindsey; Winter, David

2016-01-01

This paper explores New Zealand (NZ) physics teachers' and physics educators' views about Initial Teacher Education (ITE). Perspectives of physics teachers nationally indicated that in general, teachers considered themselves not well-prepared in some content areas including electronics, modern physics, and atomic and nuclear physics. This may be…

Fundamental Physics with Antihydrogen

NASA Astrophysics Data System (ADS)

Hangst, J. S.

Antihydrogen—the antimatter equivalent of the hydrogen atom—is of fundamental interest as a test bed for universal symmetries—such as CPT and the Weak Equivalence Principle for gravitation. Invariance under CPT requires that hydrogen and antihydrogen have the same spectrum. Antimatter is of course intriguing because of the observed baryon asymmetry in the universe—currently unexplained by the Standard Model. At the CERN Antiproton Decelerator (AD) [1], several groups have been working diligently since 1999 to produce, trap, and study the structure and behaviour of the antihydrogen atom. One of the main thrusts of the AD experimental program is to apply precision techniques from atomic physics to the study of antimatter. Such experiments complement the high-energy searches for physics beyond the Standard Model. Antihydrogen is the only atom of antimatter to be produced in the laboratory. This is not so unfortunate, as its matter equivalent, hydrogen, is one of the most well-understood and accurately measured systems in all of physics. It is thus very compelling to undertake experimental examinations of the structure of antihydrogen. As experimental spectroscopy of antihydrogen has yet to begin in earnest, I will give here a brief introduction to some of the ion and atom trap developments necessary for synthesizing and trapping antihydrogen, so that it can be studied.

Quantum Simulation

NASA Astrophysics Data System (ADS)

Orzel, Chad

2017-06-01

One of the most active areas in atomic, molecular and optical physics is the use of ultracold atomic gases in optical lattices to simulate the behaviour of electrons in condensed matter systems. The larger mass, longer length scale, and tuneable interactions in these systems allow the dynamics of atoms moving in these systems to be followed in real time, and resonant light scattering by the atoms allows this motion to be probed on a microscopic scale using site-resolved imaging. This book reviews the physics of Hubbard-type models for both bosons and fermions in an optical lattice, which give rise to a rich variety of insulating and conducting phases depending on the lattice properties and interparticle interactions. It also discusses the effect of disorder on the transport of atoms in these models, and the recently discovered phenomenon of many-body localization. It presents several examples of experiments using both density and momentum imaging and quantum gas microscopy to study the motion of atoms in optical lattices. These illustrate the power and flexibility of ultracold-lattice analogues for exploring exotic states of matter at an unprecedented level of precision.

10 CFR Appendix A to Part 605 - The Energy Research Program Office Descriptions

Code of Federal Regulations, 2010 CFR

2010-01-01

... inorganic chemistry; chemical physics; atomic physics; photochemistry; radiation chemistry; thermodynamics... is comprised of the subfields metallurgy, ceramics, solid state physics, materials chemistry, and... listed below. (a) Applied Plasma Physics (APP) This Division seeks to develop that body of physics...

Fundamental Studies in the Molecular Basis of Laser Induced Retinal Damage

DTIC Science & Technology

1988-01-01

Cornell University School of Applied & Engineering Physics Ithaca, NY 14853 DOD DISTRIBUTION STATEMENT Approved for public release; distribution unlimited...Code) 7b. ADDRESS (City, State, and ZIP Code) School of Applied & Engineering Physics Ithaca, NY 14853 8a. NAME OF FUNDING/SPONSORING Bb. OFFICE SYMBOL

Fundamental Studies in the Molecular Basis of Laser Induced Retinal Damage

DTIC Science & Technology

1988-01-01

Cornell University .LECT l School of Applied & Engineering PhysicsIthaca, NY 14853 0 JAN 198D DOD DISTRIBUTION STATEMENT Approved for public release...State, and ZIP Code) 7b. ADDRESS (City, State, and ZIP Code) School of Applied & Engineering Physics Ithaca, NY 14853 Ba. NAME OF FUNDING/ SPONSORING

29 CFR 1910.144 - Safety color code for marking physical hazards.

Code of Federal Regulations, 2011 CFR

2011-07-01

... the basic color for the identification of: (i) Fire protection equipment and apparatus. [Reserved] (ii... 29 Labor 5 2011-07-01 2011-07-01 false Safety color code for marking physical hazards. 1910.144 Section 1910.144 Labor Regulations Relating to Labor (Continued) OCCUPATIONAL SAFETY AND HEALTH...

Many-body interferometry of magnetic polaron dynamics

NASA Astrophysics Data System (ADS)

Ashida, Yuto; Schmidt, Richard; Tarruell, Leticia; Demler, Eugene

2018-02-01

The physics of quantum impurities coupled to a many-body environment is among the most important paradigms of condensed-matter physics. In particular, the formation of polarons, quasiparticles dressed by the polarization cloud, is key to the understanding of transport, optical response, and induced interactions in a variety of materials. Despite recent remarkable developments in ultracold atoms and solid-state materials, the direct measurement of their ultimate building block, the polaron cloud, has remained a fundamental challenge. We propose and analyze a platform to probe time-resolved dynamics of polaron-cloud formation with an interferometric protocol. We consider an impurity atom immersed in a two-component Bose-Einstein condensate where the impurity generates spin-wave excitations that can be directly measured by the Ramsey interference of surrounding atoms. The dressing by spin waves leads to the formation of magnetic polarons and reveals a unique interplay between few- and many-body physics that is signified by single- and multi-frequency oscillatory dynamics corresponding to the formation of many-body bound states. Finally, we discuss concrete experimental implementations in ultracold atoms.

Roothaan's approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior.

PubMed

Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M; Vargas, Rubicelia; Garza, Jorge

2015-07-21

In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energies always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.

Roothaan’s approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M.

2015-07-21

In this report, we use a new basis set for Hartree-Fock calculations related to many-electron atoms confined by soft walls. One- and two-electron integrals were programmed in a code based in parallel programming techniques. The results obtained with this proposal for hydrogen and helium atoms were contrasted with other proposals to study just one and two electron confined atoms, where we have reproduced or improved the results previously reported. Usually, an atom enclosed by hard walls has been used as a model to study confinement effects on orbital energies, the main conclusion reached by this model is that orbital energiesmore » always go up when the confinement radius is reduced. However, such an observation is not necessarily valid for atoms confined by penetrable walls. The main reason behind this result is that for atoms with large polarizability, like beryllium or potassium, external orbitals are delocalized when the confinement is imposed and consequently, the internal orbitals behave as if they were in an ionized atom. Naturally, the shell structure of these atoms is modified drastically when they are confined. The delocalization was an argument proposed for atoms confined by hard walls, but it was never verified. In this work, the confinement imposed by soft walls allows to analyze the delocalization concept in many-electron atoms.« less

Methodology trends on gamma and electron radiation damage simulation studies in solids under high fluency irradiation environments

NASA Astrophysics Data System (ADS)

Cruz Inclán, Carlos M.; González Lazo, Eduardo; Rodríguez Rodríguez, Arturo; Guzmán Martínez, Fernando; Abreu Alfonso, Yamiel; Piñera Hernández, Ibrahin; Leyva Fabelo, Antonio

2017-09-01

The present work deals with the numerical simulation of gamma and electron radiation damage processes under high brightness and radiation particle fluency on regard to two new radiation induced atom displacement processes, which concern with both, the Monte Carlo Method based numerical simulation of the occurrence of atom displacement process as a result of gamma and electron interactions and transport in a solid matrix and the atom displacement threshold energies calculated by Molecular Dynamic methodologies. The two new radiation damage processes here considered in the framework of high brightness and particle fluency irradiation conditions are: 1) The radiation induced atom displacement processes due to a single primary knockout atom excitation in a defective target crystal matrix increasing its defect concentrations (vacancies, interstitials and Frenkel pairs) as a result of a severe and progressive material radiation damage and 2) The occurrence of atom displacements related to multiple primary knockout atom excitations for the same or different atomic species in an perfect target crystal matrix due to subsequent electron elastic atomic scattering in the same atomic neighborhood during a crystal lattice relaxation time. In the present work a review numeral simulation attempts of these two new radiation damage processes are presented, starting from the former developed algorithms and codes for Monte Carlo simulation of atom displacements induced by electron and gamma in

Modeling coherent errors in quantum error correction

NASA Astrophysics Data System (ADS)

Greenbaum, Daniel; Dutton, Zachary

2018-01-01

Analysis of quantum error correcting codes is typically done using a stochastic, Pauli channel error model for describing the noise on physical qubits. However, it was recently found that coherent errors (systematic rotations) on physical data qubits result in both physical and logical error rates that differ significantly from those predicted by a Pauli model. Here we examine the accuracy of the Pauli approximation for noise containing coherent errors (characterized by a rotation angle ɛ) under the repetition code. We derive an analytic expression for the logical error channel as a function of arbitrary code distance d and concatenation level n, in the small error limit. We find that coherent physical errors result in logical errors that are partially coherent and therefore non-Pauli. However, the coherent part of the logical error is negligible at fewer than {ε }-({dn-1)} error correction cycles when the decoder is optimized for independent Pauli errors, thus providing a regime of validity for the Pauli approximation. Above this number of correction cycles, the persistent coherent logical error will cause logical failure more quickly than the Pauli model would predict, and this may need to be combated with coherent suppression methods at the physical level or larger codes.

Configuration interaction in charge exchange spectra of tin and xenon

NASA Astrophysics Data System (ADS)

D'Arcy, R.; Morris, O.; Ohashi, H.; Suda, S.; Tanuma, H.; Fujioka, S.; Nishimura, H.; Nishihara, K.; Suzuki, C.; Kato, T.; Koike, F.; O'Sullivan, G.

2011-06-01

Charge-state-specific extreme ultraviolet spectra from both tin ions and xenon ions have been recorded at Tokyo Metropolitan University. The electron cyclotron resonance source spectra were produced from charge exchange collisions between the ions and rare gas target atoms. To identify unknown spectral lines of tin and xenon, atomic structure calculations were performed for Sn14+-Sn17+ and Xe16+-Xe20+ using the Hartree-Fock configuration interaction code of Cowan (1981 The Theory of Atomic Structure and Spectra (Berkeley, CA: University of California Press)). The energies of the capture states involved in the single-electron process that occurs in these slow collisions were estimated using the classical over-barrier model.

Band structures of TiO2 doped with N, C and B*

PubMed Central

Xu, Tian-Hua; Song, Chen-Lu; Liu, Yong; Han, Gao-Rong

2006-01-01

This study on the band structures and charge densities of nitrogen (N)-, carbon (C)- and boron (B)-doped titanium dioxide (TiO2) by first-principles simulation with the CASTEP code (Segall et al., 2002) showed that the three 2p bands of impurity atom are located above the valence-band maximum and below the Ti 3d bands, and that along with the decreasing of impurity atomic number, the fluctuations become more intensive. We cannot observe obvious band-gap narrowing in our result. Therefore, the cause of absorption in visible light might be the isolated impurity atom 2p states in band-gap rather than the band-gap narrowing. PMID:16532532

ITS version 5.0 : the integrated TIGER series of coupled electron/photon Monte Carlo transport codes.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Franke, Brian Claude; Kensek, Ronald Patrick; Laub, Thomas William

ITS is a powerful and user-friendly software package permitting state of the art Monte Carlo solution of linear time-independent couple electron/photon radiation transport problems, with or without the presence of macroscopic electric and magnetic fields of arbitrary spatial dependence. Our goal has been to simultaneously maximize operational simplicity and physical accuracy. Through a set of preprocessor directives, the user selects one of the many ITS codes. The ease with which the makefile system is applied combines with an input scheme based on order-independent descriptive keywords that makes maximum use of defaults and internal error checking to provide experimentalists and theoristsmore » alike with a method for the routine but rigorous solution of sophisticated radiation transport problems. Physical rigor is provided by employing accurate cross sections, sampling distributions, and physical models for describing the production and transport of the electron/photon cascade from 1.0 GeV down to 1.0 keV. The availability of source code permits the more sophisticated user to tailor the codes to specific applications and to extend the capabilities of the codes to more complex applications. Version 5.0, the latest version of ITS, contains (1) improvements to the ITS 3.0 continuous-energy codes, (2)multigroup codes with adjoint transport capabilities, and (3) parallel implementations of all ITS codes. Moreover the general user friendliness of the software has been enhanced through increased internal error checking and improved code portability.« less

Studying Atomic Physics Using the Nighttime Atmosphere as a Laboratory

NASA Technical Reports Server (NTRS)

Sharpee, B. D.; Slanger, T. G.; Huestis, D. L.; Cosby, P. C.

2006-01-01

A summary of our recent work using terrestrial nightglow spectra, obtained from astronomical instrumentation, to directly measure, or evaluate theoretical values for fundamental parameters of astrophysically important atomic lines.