WorldWideScience

Sample records for chemical dynamics beamline

  1. Universal imaging: Dissociative ionization of polyatomic molecules, chemical dynamics beamline 9.0.2

    International Nuclear Information System (INIS)

    A third endstation was recently added to the Chemical Dynamics beamline, designed to exploit the high flux broadband undulator light for a range of studies of reactive scattering, photochemistry and photoionization processes using time-of-flight mass spectroscopy coupled with position-sensitive detection. Two molecular beam sources are fixed at right angles, with the undulator light, or laser beams, intersecting the molecular beams at 45 degrees. To date, beamline experiments have included a study of dissociative photoionization of a variety of molecules including N2O and SF6. In this mode, a single molecular beam source is used, with the tunable undulator light inducing, in SF6 for example, the process SF6 → SF6+ + e- → SF5+ + F + e-. The SF5+ ions are accelerated up the flight tube, mass selected and detected as a function of position on a phosphor screen viewed by a CCD camera. The position directly reveals the recoil speed (or translational energy release) and angular distribution for the dissociative ionization process. Furthermore, this measurement is obtained for all recoil speeds and angles simultaneously. Such detailed angular information has not previously been obtained for dissociative ionization processes; typically ion time-of-flight profiles are deconvoluted to yield rough insight into the angular distributions. The recorded image is actually a 2-dimensional projection of the nascent 3-dimensional velocity distribution, but established tomographic techniques enable the authors to reconstruct the 3-D distribution

  2. Universal imaging: Dissociative ionization of polyatomic molecules, chemical dynamics beamline 9.0.2

    Energy Technology Data Exchange (ETDEWEB)

    Ahmed, M.; Chen, D.; Suits, A.G. [Ernest Orlando Lawrence Berkeley National Lab., CA (United States)

    1997-04-01

    A third endstation was recently added to the Chemical Dynamics beamline, designed to exploit the high flux broadband undulator light for a range of studies of reactive scattering, photochemistry and photoionization processes using time-of-flight mass spectroscopy coupled with position-sensitive detection. Two molecular beam sources are fixed at right angles, with the undulator light, or laser beams, intersecting the molecular beams at 45{degrees}. To date, beamline experiments have included a study of dissociative photoionization of a variety of molecules including N{sub 2}O and SF{sub 6}. In this mode, a single molecular beam source is used, with the tunable undulator light inducing, in SF{sub 6} for example, the process SF{sub 6} {r_arrow} SF{sub 6}{sup +} + e{sup {minus}} {r_arrow} SF{sub 5}{sup +} + F + e{sup {minus}}. The SF{sub 5}{sup +} ions are accelerated up the flight tube, mass selected and detected as a function of position on a phosphor screen viewed by a CCD camera. The position directly reveals the recoil speed (or translational energy release) and angular distribution for the dissociative ionization process. Furthermore, this measurement is obtained for all recoil speeds and angles simultaneously. Such detailed angular information has not previously been obtained for dissociative ionization processes; typically ion time-of-flight profiles are deconvoluted to yield rough insight into the angular distributions. The recorded image is actually a 2-dimensional projection of the nascent 3-dimensional velocity distribution, but established tomographic techniques enable the authors to reconstruct the 3-D distribution.

  3. SPP Beamline Design and Beam Dynamics

    CERN Document Server

    Turemen, G; Yasatekin, B; Yildiz, V; Celik, M; Alacakir, A; Unel, G; Mete, O

    2014-01-01

    The Radio Frequency Quadrupole of SANAEM Project Prometheus will be a demonstration and educational machine which will accelerate protons from 20 keV to 1.5 MeV. The project is funded by Turkish Atomic Energy Authority and it will be located at Saraykoy Nuclear Research and Training Center in Ankara. The SPP beamline consists of a multi-cusp H+ ion source, a Low Energy Beam Transport line and a four-vane RFQ operating at 352.2 MHz. The design studies for the multi-cusp ion source (RF or DC) were performed with IBSimu and SIMION software packages. The source has already been produced and currently undergoes extensive testing. There is also a preliminary design for the solenoid based LEBT, POISSON and PATH were used in parallel for the preliminary design. Two solenoid magnets are produced following this design. The RFQ design was made using LIDOS.RFQ.Designer and it was crosschecked with a home-grown software package, DEMIRCI. The initial beam dynamics studies have been performed with both LIDOS and TOUTATIS. T...

  4. MX1: a bending-magnet crystallography beamline serving both chemical and macromolecular crystallography communities at the Australian Synchrotron

    International Nuclear Information System (INIS)

    The macromolecular crystallography beamline MX1 at the Australian Synchrotron is described. MX1 is a bending-magnet crystallography beamline at the 3 GeV Australian Synchrotron. The beamline delivers hard X-rays in the energy range from 8 to 18 keV to a focal spot at the sample position of 120 µm FWHM. The beamline endstation and ancillary equipment facilitate local and remote access for both chemical and biological macromolecular crystallography. Here, the design of the beamline and endstation are discussed. The beamline has enjoyed a full user program for the last seven years and scientific highlights from the user program are also presented

  5. Application of synchrotron radiation in chemical dynamics

    International Nuclear Information System (INIS)

    In October 1992, funding was approved to begin construction of a beamline and two end stations to support chemical dynamics experiments at LBL's Advanced Light Source (ALS). This workshop was organized to develop specifications and plans and to select a working team to design and supervise the construction project. Target date for starting the experiments is January 1995. Conclusions of the workshop and representative experiments proposed in earlier workshops to form the basis for beamline plans and end-station designs are summarized in this report. 6 figs

  6. Chemical Dynamics, Molecular Energetics, and Kinetics at the Synchrotron

    Energy Technology Data Exchange (ETDEWEB)

    Leone, Stephen R.; Ahmed, Musahid; Wilson, Kevin R.

    2010-03-14

    Scientists at the Chemical Dynamics Beamline of the Advanced Light Source in Berkeley are continuously reinventing synchrotron investigations of physical chemistry and chemical physics with vacuum ultraviolet light. One of the unique aspects of a synchrotron for chemical physics research is the widely tunable vacuum ultraviolet light that permits threshold ionization of large molecules with minimal fragmentation. This provides novel opportunities to assess molecular energetics and reaction mechanisms, even beyond simple gas phase molecules. In this perspective, significant new directions utilizing the capabilities at the Chemical Dynamics Beamline are presented, along with an outlook for future synchrotron and free electron laser science in chemical dynamics. Among the established and emerging fields of investigations are cluster and biological molecule spectroscopy and structure, combustion flame chemistry mechanisms, radical kinetics and product isomer dynamics, aerosol heterogeneous chemistry, planetary and interstellar chemistry, and secondary neutral ion-beam desorption imaging of biological matter and materials chemistry.

  7. Chemical Dynamics, Molecular Energetics, and Kinetics at the Synchrotron

    OpenAIRE

    Leone, Stephen R.

    2010-01-01

    Scientists at the Chemical Dynamics Beamline of the Advanced Light Source in Berkeley are continuously reinventing synchrotron investigations of physical chemistry and chemical physics with vacuum ultraviolet light. One of the unique aspects of a synchrotron for chemical physics research is the widely tunable vacuum ultraviolet light that permits threshold ionization of large molecules with minimal fragmentation. This provides novel opportunities to assess molecular energetics and reaction me...

  8. Dynamic vacuum analysis for APS high heat flux beamline front ends using optical ray-tracing simulation methods

    International Nuclear Information System (INIS)

    The high-power and high-flux x-ray beams produced by third generation synchrotron radiation sources such as the Advanced Photon Source (APS) can cause significantly high gas desorption rates on beamline front-end components if beam missteering occurs. The effect of this gas desorption needs to be understood for dynamic vacuum analysis. To simulate beam missteering conditions, optical ray-tracing methods have been employed. The results of the ray-tracing analysis have been entered into a system-oriented vacuum program to provide dynamic vacuum calculations for determination of pumping requirements for the beamline front-ends. The APS will provide several types of synchrotron radiation sources, for example, undulators, wigglers, and bending magnets. For the purpose of this study, the wiggler source was chosen as a ''worst case'' scenario due to its high photon flux, high beam power, and relatively large beam cross section

  9. Dynamic vacuum analysis for APS high heat flux beamline front ends using optical ray-tracing simulation methods

    International Nuclear Information System (INIS)

    The high-power and high-flux x-ray beams produced by third generation synchrotron radiation sources such as the Advanced Photon Source (APS) can cause significantly high gas desorption rates on beamline front-end components if beam missteering occurs. The effect of this gas desorption needs to be understood for dynamic vacuum analysis. To simulate beam missteering conditions, optical ray-tracing methods have been employed. The results of the ray-tracing analysis have been entered into a system-oriented vacuum program to provide dynamic vacuum calculations for determination of pumping requirements for the beamline front-ends. The APS will provide several types of synchrotron radiation sources, for example, undulators, wigglers, and bending magnets. For the purpose of this study, the wiggler source was chosen as a worst case scenario due to its high photon flux, high beam power, and relatively large beam cross section

  10. Multi-beam synchrotron infrared chemical imaging with high spatial resolution: Beamline realization and first reports on image restoration

    International Nuclear Information System (INIS)

    Table-top Fourier transform infrared (FT-IR) imaging using focal plane array (FPA) multi-element detectors is an increasingly popular chemical microscopy technique because it can provide microspectroscopic images of large sample areas in short times at moderate spatial resolution. The novel IR beamline IRENI at the Synchrotron Radiation Center (Wisconsin, USA), the first dedicated multi-beam synchrotron-based FT-IR imaging system, offers, within minutes, high quality chemical images at the highest available spatial resolution (diffraction-limited at all mid-IR wavelengths) with a pixel size of 0.54x0.54 μm2 for transmission measurements. Due to this very high spatial sampling, mathematical image enhancement algorithms such as deconvolution and total variation (TV) reconstruction can be implemented to improve image contrast and thus spatial resolution. This is demonstrated for US Air force (USAF) targets, micron-sized aluminum beads, and a single living algal cell.

  11. The Extreme Conditions Beamline at PETRA III, DESY: Possibilities to conduct time resolved monochromatic diffraction experiments in dynamic and laser heated DAC

    Energy Technology Data Exchange (ETDEWEB)

    Liermann, H-P; Ehnes, A; Franz, H; Weckert, E [Deutsches Elektronen Synchrotron (DESY), Hamburg (Germany); Morgenroth, W; Winkler, B [Department of Crystallography, University of Frankfurt, Frankfurt (Germany); Berghaeuser, A, E-mail: hanns-peter.liermann@desy.d [Department of Mineralogy and Petrography, University of Hamburg, Hamburg (Germany)

    2010-03-01

    We present plans for the new Extreme Conditions Beamline at PETRA III, DESY, Germany. The beamline is being designed and built with the specific goal to explore time resolved high-pressure and -temperature x-ray diffraction experiments in the dynamic and laser heated diamond anvil cell. Within we discuss the conceptual design of the optical components and experimental setup to conduct monochromatic high-pressure powder diffraction experiments in the sub-second time regime.

  12. The 7BM beamline at the APS: a facility for time-resolved fluid dynamics measurements

    OpenAIRE

    Kastengren, Alan; Powell, Christopher F.; Arms, Dohn; Dufresne, Eric M.; Gibson, Harold; Wang, Jin

    2012-01-01

    In recent years, X-ray radiography has been used to probe the internal structure of dense sprays with microsecond time resolution and a spatial resolution of 15 µm even in high-pressure environments. Recently, the 7BM beamline at the Advanced Photon Source (APS) has been commissioned to focus on the needs of X-ray spray radiography measurements. The spatial resolution and X-ray intensity at this beamline represent a significant improvement over previous time-resolved X-ray radiography measure...

  13. In situ observation of dislocation dynamics at the TOPO-TOMO beamline at the synchrotron light source ANKA

    International Nuclear Information System (INIS)

    White beam X-ray topography at the Topo-Tomo beamline of the synchrotron light source ANKA (Research Centre Karlsruhe) is used to monitor in situ the origin and the dynamics of dislocations in silicon at high temperatures. The (100)Si sample with well defined, artificial defects from a nanoindenter was heated in a mirror heater up to 1000 C. During the heating the transmission X-ray topographs were taken with a CCD-camera system continuously every second resulting in a movie of the formation and motion of dislocations. It will be shown, that the indents act as the source for dislocation loops. The dislocations move with about 3.4.10-5 m/sec inside two opposite inclined {111} glide planes. Finally slip bands of 60 -dislocations are formed. The experimental details of the high temperature topography, the analysis of dislocations as well as the first results of the dislocation dynamics and slip band formation are presented.

  14. In situ observation of dislocation dynamics at the TOPO-TOMO beamline at the synchrotron light source ANKA

    Energy Technology Data Exchange (ETDEWEB)

    Danilewsky, Andreas; Wittge, Jochen; Croell, Arne; Hess, Adam [Kristallographie, Universitaet Freiburg (Germany); Allen, David; McNally, Patrik [RINCE, Dublin City University (Ireland); Vagovic, Patrick; Li, Zhijuan; Baumbach, Tilo [ANKA, ISS, Research Center Karlsruhe (Germany); GorosteguiColinas, Eider; Garagorri, Jorge; Elizalde, Reyes [CIT, San Sebastian (Spain); Fossati, Matteo; Bowen, Keith; Tanner, Brian [Physics Dept., Durham (United Kingdom)

    2010-07-01

    White beam X-ray topography at the Topo-Tomo beamline of the synchrotron light source ANKA (Research Centre Karlsruhe) is used to monitor in situ the origin and the dynamics of dislocations in silicon at high temperatures. The (100)Si sample with well defined, artificial defects from a nanoindenter was heated in a mirror heater up to 1000 C. During the heating the transmission X-ray topographs were taken with a CCD-camera system continuously every second resulting in a movie of the formation and motion of dislocations. It will be shown, that the indents act as the source for dislocation loops. The dislocations move with about 3.4.10{sup -5} m/sec inside two opposite inclined {l_brace}111{r_brace} glide planes. Finally slip bands of 60 -dislocations are formed. The experimental details of the high temperature topography, the analysis of dislocations as well as the first results of the dislocation dynamics and slip band formation are presented.

  15. Nonlinear Chemical Dynamics and Synchronization

    Science.gov (United States)

    Li, Ning

    Alan Turing's work on morphogenesis, more than half a century ago, continues to motivate and inspire theoretical and experimental biologists even today. That said, there are very few experimental systems for which Turing's theory is applicable. In this thesis we present an experimental reaction-diffusion system ideally suited for testing Turing's ideas in synthetic "cells" consisting of microfluidically produced surfactant-stabilized emulsions in which droplets containing the Belousov-Zhabotinsky (BZ) oscillatory chemical reactants are dispersed in oil. The BZ reaction has become the prototype of nonlinear dynamics in chemistry and a preferred system for exploring the behavior of coupled nonlinear oscillators. Our system consists of a surfactant stabilized monodisperse emulsion of drops of aqueous BZ solution dispersed in a continuous phase of oil. In contrast to biology, here the chemistry is understood, rate constants are measured and interdrop coupling is purely diffusive. We explore a large set of parameters through control of rate constants, drop size, spacing, and spatial arrangement of the drops in lines and rings in one-dimension (1D) and hexagonal arrays in two-dimensions (2D). The Turing model is regarded as a metaphor for morphogenesis in biology but not for prediction. Here, we develop a quantitative and falsifiable reaction-diffusion model that we experimentally test with synthetic cells. We quantitatively establish the extent to which the Turing model in 1D describes both stationary pattern formation and temporal synchronization of chemical oscillators via reaction-diffusion and in 2D demonstrate that chemical morphogenesis drives physical differentiation in synthetic cells.

  16. Chemical kinetics and reaction dynamics

    CERN Document Server

    Houston, Paul L

    2006-01-01

    This text teaches the principles underlying modern chemical kinetics in a clear, direct fashion, using several examples to enhance basic understanding. It features solutions to selected problems, with separate sections and appendices that cover more technical applications.Each chapter is self-contained and features an introduction that identifies its basic goals, their significance, and a general plan for their achievement. This text's important aims are to demonstrate that the basic kinetic principles are essential to the solution of modern chemical problems, and to show how the underlying qu

  17. Chemical structure and dynamics: Annual report 1996

    Energy Technology Data Exchange (ETDEWEB)

    Colson, S.D.; McDowell, R.S.

    1997-03-01

    The Chemical Structure and Dynamics (CS&D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing waste tanks and pollutant distributions, and for detecting and monitoring trace atmospheric species.

  18. Chemical structure and dynamics: Annual report 1996

    International Nuclear Information System (INIS)

    The Chemical Structure and Dynamics (CS ampersand D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing waste tanks and pollutant distributions, and for detecting and monitoring trace atmospheric species

  19. Chemical structure and dynamics. Annual report 1995

    Energy Technology Data Exchange (ETDEWEB)

    Colson, S.D.; McDowell, R.S.

    1996-05-01

    The Chemical Structure and Dynamics program is a major component of Pacific Northwest National Laboratory`s Environmental Molecular Sciences Laboratory (EMSL), providing a state-of-the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for the characterization of waste tanks and pollutant distributions, and for detection and monitoring of trace atmospheric species.

  20. Annual Report 2000. Chemical Structure and Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Colson, Steven D.; McDowell, Robin S.

    2001-04-15

    This annual report describes the research and accomplishments of the Chemical Structure and Dynamics Program in the year 2000, one of six research programs at the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL) - a multidisciplinary, national scientific user facility and research organization. The Chemical Structure and Dynamics (CS&D) program is meeting the need for a fundamental, molecular-level understanding by 1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; 2) developing a multidisciplinary capability for describing interfacial chemical processes relevant to environmental chemistry; and 3) developing state-of-the-art research and analytical methods for characterizing complex materials of the types found in natural and contaminated systems.

  1. Chemical structure and dynamics: Annual report 1993

    Energy Technology Data Exchange (ETDEWEB)

    Colson, S.D.

    1994-07-01

    The Chemical Structure and Dynamics program responds to the need for a fundamental, molecular-level understanding of chemistry at the wide variety of environmentally-important interfaces. The research program is built around the established relationship between structure, thermodynamics, and kinetics. This research effort continues to evolve into a program of rigorous studies of fundamental molecular processes in model systems (e.g., well-characterized surfaces, single-component solutions, clusters, and biological molecules), and studies of complex systems found in the environment. Experimental studies of molecular and supramolecular structures and thermodynamics are key to understanding the nature of matter, and lead to direct comparison with computational results. Kinetic and mechanistic measurements, combined with real-time dynamics measurements of atomic and molecular motions during chemical reactions, provide for a molecular-level description of chemical reactions. The anticipated results of this work are the achievement of a quantitative understanding of chemical processes at complex interfaces, the development of new techniques for the detection and measurement of species at such interfaces, and the interpretation and extrapolation of the observations in terms of models of interfacial chemistry. The Chemical Structure and Dynamics research program includes five areas described in detail in this report: Reaction mechanisms at solid interfaces; Solution and solution interfaces; Structure and dynamics of biological systems; Analytical methods development; and atmospheric chemistry. Extended abstracts are presented for 23 studies.

  2. Chemical Reaction Dynamics in Nanoscle Environments

    Energy Technology Data Exchange (ETDEWEB)

    Evelyn M. Goldfield

    2006-09-26

    The major focus of the research in this program is the study of the behavior of molecular systems confined in nanoscale environments. The goal is to develop a theoretical framework for predicting how chemical reactions occur in nanoscale environments. To achieve this goal we have employed ab initio quantum chemistry, classical dynamics and quantum dynamics methods. Much of the research has focused on the behavior of molecules confined within single-walled carbon nanotubes (SWCNTs). We have also studied interactions of small molecules with the exterior surface of SWCNTs. Nonequilibrium molecular dynamics of interfaces of sliding surface interfaces have also been performed.

  3. Nanomotor dynamics in a chemically oscillating medium.

    Science.gov (United States)

    Robertson, Bryan; Kapral, Raymond

    2015-04-21

    Synthetic nanomotors powered by chemical reactions have potential uses as cargo transport vehicles in both in vivo and in vitro applications. In many situations, motors will have to operate in out-of-equilibrium complex chemically reacting media, which supply fuel to the motors and remove the products they produce. Using molecular simulation and mean-field theory, this paper describes some of the new features that arise when a chemically powered nanomotor, operating through a diffusiophoretic mechanism, moves in an environment that supports an oscillatory chemical reaction network. It is shown how oscillations in the concentrations in chemical species in the environment give rise to oscillatory motor dynamics. More importantly, since the catalytic reactions on the motor that are responsible for its propulsion couple to the bulk phase reaction network, the motor can change its local environment. This process can give rise to distinctive spatiotemporal structures in reaction-diffusion media that occur as a result of active motor motion. Such locally induced nonequilibrium structure will play an important role in applications that involve motor dynamics in complex chemical media. PMID:25903905

  4. Nanomotor dynamics in a chemically oscillating medium

    Energy Technology Data Exchange (ETDEWEB)

    Robertson, Bryan, E-mail: bryan.robertson@mail.utoronto.ca; Kapral, Raymond, E-mail: rkapral@chem.utoronto.ca [Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6 (Canada)

    2015-04-21

    Synthetic nanomotors powered by chemical reactions have potential uses as cargo transport vehicles in both in vivo and in vitro applications. In many situations, motors will have to operate in out-of-equilibrium complex chemically reacting media, which supply fuel to the motors and remove the products they produce. Using molecular simulation and mean-field theory, this paper describes some of the new features that arise when a chemically powered nanomotor, operating through a diffusiophoretic mechanism, moves in an environment that supports an oscillatory chemical reaction network. It is shown how oscillations in the concentrations in chemical species in the environment give rise to oscillatory motor dynamics. More importantly, since the catalytic reactions on the motor that are responsible for its propulsion couple to the bulk phase reaction network, the motor can change its local environment. This process can give rise to distinctive spatiotemporal structures in reaction-diffusion media that occur as a result of active motor motion. Such locally induced nonequilibrium structure will play an important role in applications that involve motor dynamics in complex chemical media.

  5. Nanomotor dynamics in a chemically oscillating medium

    International Nuclear Information System (INIS)

    Synthetic nanomotors powered by chemical reactions have potential uses as cargo transport vehicles in both in vivo and in vitro applications. In many situations, motors will have to operate in out-of-equilibrium complex chemically reacting media, which supply fuel to the motors and remove the products they produce. Using molecular simulation and mean-field theory, this paper describes some of the new features that arise when a chemically powered nanomotor, operating through a diffusiophoretic mechanism, moves in an environment that supports an oscillatory chemical reaction network. It is shown how oscillations in the concentrations in chemical species in the environment give rise to oscillatory motor dynamics. More importantly, since the catalytic reactions on the motor that are responsible for its propulsion couple to the bulk phase reaction network, the motor can change its local environment. This process can give rise to distinctive spatiotemporal structures in reaction-diffusion media that occur as a result of active motor motion. Such locally induced nonequilibrium structure will play an important role in applications that involve motor dynamics in complex chemical media

  6. Chemical Structure and Dynamics annual report 1997

    International Nuclear Information System (INIS)

    The Chemical Structure and Dynamics (CS and D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. The authors respond to the need for a fundamental, molecular level understanding of chemistry at a wide variety of environmentally important interfaces by: (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing complex materials of the types found in stored wastes and contaminated soils, and for detecting and monitoring trace atmospheric species. The focus of the research is defined primarily by DOE's environmental problems: fate and transport of contaminants in the subsurface environment, processing and storage of waste materials, cellular effects of chemical and radiological insult, and atmospheric chemistry as it relates to air quality and global change. Twenty-seven projects are described under the following topical sections: Reaction mechanisms at interfaces; High-energy processes at environmental interfaces; Cluster models of the condensed phase; and Miscellaneous

  7. Chemical Structure and Dynamics annual report 1997

    Energy Technology Data Exchange (ETDEWEB)

    Colson, S.D.; McDowell, R.S.

    1998-03-01

    The Chemical Structure and Dynamics (CS and D) program is a major component of the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of-the-art collaborative facility for studies of chemical structure and dynamics. The authors respond to the need for a fundamental, molecular level understanding of chemistry at a wide variety of environmentally important interfaces by: (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage; and (3) developing state-of-the-art analytical methods for characterizing complex materials of the types found in stored wastes and contaminated soils, and for detecting and monitoring trace atmospheric species. The focus of the research is defined primarily by DOE`s environmental problems: fate and transport of contaminants in the subsurface environment, processing and storage of waste materials, cellular effects of chemical and radiological insult, and atmospheric chemistry as it relates to air quality and global change. Twenty-seven projects are described under the following topical sections: Reaction mechanisms at interfaces; High-energy processes at environmental interfaces; Cluster models of the condensed phase; and Miscellaneous.

  8. Reactive chemical dynamics through conical intersections

    Indian Academy of Sciences (India)

    S Ghosal; B Jayachander Rao; S Mahapatra

    2007-09-01

    Reaction dynamics of prototypical, D + H2 and Cl (2P) + H2, chemical reactions occurring through the conical intersections of the respective coupled multi-sheeted potential energy surfaces is examined here. In addition to the electronic coupling, nonadiabatic effects due to relativistic spin-orbit coupling are also considered for the latter reaction. A time-dependent wave packet propagation approach is undertaken and the quantum dynamical observables viz., energy resolved reaction probabilities, integral reaction cross-sections and thermal rate constants are reported.

  9. Molecular dynamics simulation of a chemical reaction

    International Nuclear Information System (INIS)

    Molecular dynamics is used to study the chemical reaction A+A→B+B. It is shown that the reaction rate constant follows the Arrhenius law both for Lennard-Jones and hard sphere interaction potentials between substrate particles. A. For the denser systems the reaction rate is proportional to the value of the radial distribution function at the contact point of two hard spheres. 10 refs, 4 figs

  10. Neural Networks in Chemical Reaction Dynamics

    CERN Document Server

    Raff, Lionel; Hagan, Martin

    2011-01-01

    This monograph presents recent advances in neural network (NN) approaches and applications to chemical reaction dynamics. Topics covered include: (i) the development of ab initio potential-energy surfaces (PES) for complex multichannel systems using modified novelty sampling and feedforward NNs; (ii) methods for sampling the configuration space of critical importance, such as trajectory and novelty sampling methods and gradient fitting methods; (iii) parametrization of interatomic potential functions using a genetic algorithm accelerated with a NN; (iv) parametrization of analytic interatomic

  11. Chemical structure and dynamics. Annual report 1994

    Energy Technology Data Exchange (ETDEWEB)

    Colson, S.D.

    1995-07-01

    The Chemical Structure and Dynamics program was organized as a major component of Pacific Northwest Laboratory`s Environmental and Molecular Sciences Laboratory (EMSL), a state-of-the-art collaborative facility for studies of chemical structure and dynamics. Our program responds to the need for a fundamental, molecular-level understanding of chemistry at the wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces, and (2) developing a multidisciplinary capability for describing interfacial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in environmental chemistry and in nuclear waste processing and storage. This research effort was initiated in 1989 and will continue to evolve over the next few years into a program of rigorous studies of fundamental molecular processes in model systems, such as well-characterized surfaces, single-component solutions, clusters, and biological molecules; and studies of complex systems found in the environment (multispecies, multiphase solutions; solid/liquid, liquid/liquid, and gas/surface interfaces; colloidal dispersions; ultrafine aerosols; and functioning biological systems). The success of this program will result in the achievement of a quantitative understanding of chemical reactions at interfaces, and more generally in condensed media, that is comparable to that currently available for gas-phase reactions. This understanding will form the basis for the development of a priori theories for predictions of macroscopic chemical behavior in condensed and heterogeneous media, adding significantly to the value of field-scale environmental models, the prediction of short- and long-term nuclear waste storage stabilities, and other problems related to the primary missions of the DOE.

  12. Annual Report 1998: Chemical Structure and Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    SD Colson; RS McDowell

    1999-05-10

    The Chemical Structure and Dynamics (CS&D) program is a major component of the William R. Wiley Environmental Molecular Sciences Labo- ratory (EMSL), developed by Pacific Northwest National Laboratory (PNNL) to provide a state-of- the-art collaborative facility for studies of chemical structure and dynamics. We respond to the need for a fundamental, molecular-level understanding of chemistry at a wide variety of environmentally important interfaces by (1) extending the experimental characterization and theoretical description of chemical reactions to encompass the effects of condensed media and interfaces; (2) developing a multidisciplinary capability for describing interracial chemical processes within which the new knowledge generated can be brought to bear on complex phenomena in envi- ronmental chemistry and in nuclear waste proc- essing and storage; and (3) developing state-of- the-art analytical methods for characterizing com- plex materials of the types found in stored wastes and contaminated soils, and for detecting and monitoring trace atmospheric species. Our program aims at achieving a quantitative understanding of chemical reactions at interfaces and, more generally, in condensed media, compa- rable to that currently available for gas-phase reactions. This understanding will form the basis for the development of a priori theories for pre- dicting macroscopic chemical behavior in con- densed and heterogeneous media, which will add significantly to the value of field-scale envi- ronmental models, predictions of short- and long- term nuclear waste storage stabilities, and other areas related to the primary missions of the U.S. Department of Energy (DOE).

  13. Synchronization Dynamics of Coupled Chemical Oscillators

    Science.gov (United States)

    Tompkins, Nathan

    The synchronization dynamics of complex networks have been extensively studied over the past few decades due to their ubiquity in the natural world. Prominent examples include cardiac rhythms, circadian rhythms, the flashing of fireflies, predator/prey population dynamics, mammalian gait, human applause, pendulum clocks, the electrical grid, and of the course the brain. Detailed experiments have been done to map the topology of many of these systems and significant advances have been made to describe the mathematics of these networks. Compared to these bodies of work relatively little has been done to directly test the role of topology in the synchronization dynamics of coupled oscillators. This Dissertation develops technology to examine the dynamics due to topology within networks of discrete oscillatory components. The oscillatory system used here consists of the photo-inhibitable Belousov-Zhabotinsky (BZ) reaction water-in-oil emulsion where the oscillatory drops are diffusively coupled to one another and the topology is defined by the geometry of the diffusive connections. Ring networks are created from a close-packed 2D array of drops using the Programmable Illumination Microscope (PIM) in order to test Turing's theory of morphogenesis directly. Further technology is developed to create custom planar networks of BZ drops in more complicated topologies which can be individually perturbed using illumination from the PIM. The work presented here establishes the validity of using the BZ emulsion system with a PIM to study the topology induced effects on the synchronization dynamics of coupled chemical oscillators, tests the successes and limitations of Turing's theory of morphogenesis, and develops new technology to further probe the effects of network topology on a system of coupled oscillators. Finally, this Dissertation concludes by describing ongoing experiments which utilize this new technology to examine topology induced transitions of synchronization

  14. The Chemical Evolution of Dynamically Hot Galaxies

    Directory of Open Access Journals (Sweden)

    Michael G. Richer

    2001-01-01

    Full Text Available We investigate the chemical properties of M32, the bulges of M31 and the Milky Way, and the dwarf spheroidal galaxies NGC 205, NGC 185, Sagittarius, and Fornax using oxygen abundances for their planetary nebulae. Our principal result is that the mean stellar oxygen abundances correlate very well with thei r mean velocity dispersions, implying that the balance between energy input from type II supernovae and the gravitational potential controls chemical evolution in bulges, ellipticals, and dwarf spheroidals. It appears that chemical evolution ceases once supernovae have injected sufficient energy that a galacti c wind develops. All of the galaxies follow a single relation between oxygen abundance and luminosity, but the dwarf spheroidals have systematically higher [O/Fe] ratios than the other galaxies. Consequently, dynamically hot galaxies do not share a common star formation history nor need to a common chemical evolution, despite attaining similar mean stellar oxygen abundances when formin g similar masses. The oxygen abundances support previous indications that stars in higher luminosity ellipticals and bulges were formed on a shorter time scale than their counterparts in less luminous systems.

  15. The chemical bond structure and dynamics

    CERN Document Server

    Zewail, Ahmed

    1992-01-01

    This inspired book by some of the most influential scientists of our time--including six Nobel laureates--chronicles our emerging understanding of the chemical bond through the last nine decades and into the future. From Pauling's early structural work using x-ray and electron diffraction to Zewail's femtosecond lasers that probe molecular dynamics in real time; from Crick's molecular biology to Rich's molecular recognition, this book explores a rich tradition of scientific heritage and accomplishment. The perspectives given by Pauling, Perutz, Rich, Crick, Porter, Polanyi, Herschbach, Zewail,

  16. Theoretical studies of chemical reaction dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Schatz, G.C. [Argonne National Laboratory, IL (United States)

    1993-12-01

    This collaborative program with the Theoretical Chemistry Group at Argonne involves theoretical studies of gas phase chemical reactions and related energy transfer and photodissociation processes. Many of the reactions studied are of direct relevance to combustion; others are selected they provide important examples of special dynamical processes, or are of relevance to experimental measurements. Both classical trajectory and quantum reactive scattering methods are used for these studies, and the types of information determined range from thermal rate constants to state to state differential cross sections.

  17. Indus-1 beamline for reflectometry

    International Nuclear Information System (INIS)

    One of the first beamlines setup and commissioned on Indus-1 is the reflectivity beamline, which was designed and constructed by CAT scientists. The beamline is based on a toroidal grating monochromator and is coupled to a reflectometer, operating in high vacuum, which acts as the experimental station of this beamline. This is a multipurpose beamline that can be used for a variety of applications including study of materials (metals, semiconductors, thin films, etc.) in vacuum ultra violet and soft x-ray regime. In particular, this beamline is well studied to perform reflectometry of thin films and multilayer specimen and in the VUV - soft x-ray regime. Details of the reflectivity beamline and some recent results obtained from this beamline are presented here. (author)

  18. ANTARES, a scanning photoemission microscopy beamline at SOLEIL

    CERN Document Server

    Avila, Jose; Lorcy, Stehane; Lagarde, Bruno; Giorgetta, Jean-Luc; Polack, François; Asensio, Maria C

    2013-01-01

    As one of the latest beamline built at the SOLEIL synchrotron source, ANTARES beamline offers a spectroscopic non-destructive nano-probe to study advanced materials. This innovative scanning photoemission microscopy combines linear and angle sweeps to perform precise electronic band structure determination by Nano Angle Resolved Photoelectron Spectroscopy (nanoARPES) and chemical imaging by core level detection. The beamline integrates effectively insertion devices and a high transmission beamline optics. This photon source has been combined with an advanced microscope, which has precise sample handling abilities. Moreover, it is fully compatible with a high resolution R4000 Scienta hemispherical analyzer and a set of Fresnel Zone Plates (FZP) able to focalize the beam spot up to a few tenths of nanometers, depending on the spatial resolution of the selected FZP. We present here the main conceptual design of the beamline and endstation, together with some of the firsts commissioning results.

  19. Dynamic Simulation of Chemical Kinetics in Microcontroller

    Directory of Open Access Journals (Sweden)

    Renato Dutra Pereira Filho

    2014-12-01

    Full Text Available Arduino boards are interesting computational tools due to low cost and power consumption, as well as I/O ports, both analogs and digitals. Yet, small memory and clock frequency with truncation errors may disrupt numerical processing. This study aimed to design and evaluate the performance of a dynamic simulation based on ODEs in the Arduino, with three evaluated microprocessors; ATMEGA 328P and 2560, both 8 bits, and SAM3X8E Atmel ARM CORTEX – 32 bits. The study case was a batch reactor dynamic simulation. The Runge-Kutta 4th order algorithm was written in C++ and compiled for EPROM utilization. The output was a 115000bit/s serial connection. Processing time was almost identical for 8 bits architectures, while 32 bits was 25% faster. Without the serial connection the 8 bits architectures were 16 times faster and the 32 bits was 42 times faster. Error truncation was similar, since the floating points are done through software. The Arduino platform, despite its modest hardware, allows simple chemical systems simulation

  20. Thermal neutron beamline monitor

    International Nuclear Information System (INIS)

    A detector has been developed which has characteristics that make it suitable for use as a neutron beamline monitor on the Spallation Neutron Source. Efficiency has been reduced to 10-4, pulse pair resolution is 50 nSecs and it presents minimal obstruction to the neutron beam. (author)

  1. Quantum dynamics of fast chemical reactions

    Energy Technology Data Exchange (ETDEWEB)

    Light, J.C. [Univ. of Chicago, IL (United States)

    1993-12-01

    The aims of this research are to explore, develop, and apply theoretical methods for the evaluation of the dynamics of gas phase collision processes, primarily chemical reactions. The primary theoretical tools developed for this work have been quantum scattering theory, both in time dependent and time independent forms. Over the past several years, the authors have developed and applied methods for the direct quantum evaluation of thermal rate constants, applying these to the evaluation of the hydrogen isotopic exchange reactions, applied wave packet propagation techniques to the dissociation of Rydberg H{sub 3}, incorporated optical potentials into the evaluation of thermal rate constants, evaluated the use of optical potentials for state-to-state reaction probability evaluations, and, most recently, have developed quantum approaches for electronically non-adiabatic reactions which may be applied to simplify calculations of reactive, but electronically adiabatic systems. Evaluation of the thermal rate constants and the dissociation of H{sub 3} were reported last year, and have now been published.

  2. The BALDER Beamline at the MAX IV Laboratory

    Science.gov (United States)

    Klementiev, K.; Norén, K.; Carlson, S.; Sigfridsson Clauss, K. G. V.; Persson, I.

    2016-05-01

    X-ray absorption spectroscopy (XAS) includes well-established methods to study the local structure around the absorbing element - extended X-ray absorption fine structure (EXAFS), and the effective oxidation number or to quantitatively determine the speciation of an element in a complex matrix - X-ray absorption near-edge structure (XANES). The increased brilliance and intensities available at the new generation of synchrotron light sources makes it possible to study, in-situ and in-operando, much more dilute systems with relevance for natural systems, as well as the micro-scale variability and dynamics of chemical reactions on the millisecond time-scale. The design of the BALDER beamline at the MAX IV Laboratory 3 GeV ring has focused on a high flux of photons in a wide energy range, 2.4-40 keV, where the K-edge is covered for the elements S to La, and the L 3-edge for all elements heavier than Sb. The overall design of the beamline will allow large flexibility in energy range, beam size and data collection time. The other focus of the beamline design is the possibility to perform multi-technique analyses on samples. Development of sample environment requires focus on implementation of auxiliary methods in such a way that techniques like Fourier transform infrared (FTIR) spectroscopy, UV-Raman spectroscopy, X-ray diffraction and/or mass spectrometry can be performed simultaneously as the XAS study. It will be a flexible system where different instruments can be plugged in and out depending on the needs for the particular investigation. Many research areas will benefit from the properties of the wiggler based light source and the capabilities to perform in-situ and in-operando measurements, for example environmental and geochemical sciences, nuclear chemistry, catalysis, materials sciences, and cultural heritage.

  3. Secure network for beamline control

    International Nuclear Information System (INIS)

    In SPring-8, beamline control system is constructed with a highly available distributed network system. The socket based communication protocol is used for the beamline control mainly. Beamline users can control the equipment by sending simple control commands to a server process, which is running on a beamline-managing computer (Ohata et al., SPring-8 beamline control system, ICALEPCS'99, Trieste, Italy, 1999). At the beginning the network was based on the shared topology at all beamlines. Consequently, it has a risk for misapplication of the user's program to access different machines on the network system cross over beamlines. It is serious problem for the SPring-8 beamline control system, because all beamlines controlled with unified software interfaces. We introduced the switching technology and the firewalls to support network access control. Also the virtual networking (VLAN: IEEE 802.1Q) and the gigabit Ethernet technology (IEEE 802.3ab) are introduced. Thus the network security and the reliability are guaranteed at the higher level in SPring-8 beamline

  4. Beamline for schools

    CERN Multimedia

    2015-01-01

    This video is about BL4S Snapshot 22 Sep 2015 12:02:47From 10–20 September, winners of the Beamline for Schools competition visited CERN to perform their experiments. Two teams of high-school students – “Accelerating Africa” from South Africa and “Leo4G” from Italy – were chosen from a total of 119 teams, adding up to 1050 high-school students. “When we were told we’d won we never believed it. People’s parents thought we were lying,” says Michael Copeland from Accelerating Africa. The two teams shared a fully equipped accelerator beamline and conducted their experiment just like other researchers at CERN.

  5. Semiclassical methods in chemical reaction dynamics

    International Nuclear Information System (INIS)

    Semiclassical approximations, simple as well as rigorous, are formulated in order to be able to describe gas phase chemical reactions in large systems. We formulate a simple but accurate semiclassical model for incorporating multidimensional tunneling in classical trajectory simulations. This model is based on the existence of locally conserved actions around the saddle point region on a multidimensional potential energy surface. Using classical perturbation theory and monitoring the imaginary action as a function of time along a classical trajectory we calculate state-specific unimolecular decay rates for a model two dimensional potential with coupling. Results are in good comparison with exact quantum results for the potential over a wide range of coupling constants. We propose a new semiclassical hybrid method to calculate state-to-state S-matrix elements for bimolecular reactive scattering. The accuracy of the Van Vleck-Gutzwiller propagator and the short time dynamics of the system make this method self-consistent and accurate. We also go beyond the stationary phase approximation by doing the resulting integrals exactly (numerically). As a result, classically forbidden probabilties are calculated with purely real time classical trajectories within this approach. Application to the one dimensional Eckart barrier demonstrates the accuracy of this approach. Successful application of the semiclassical hybrid approach to collinear reactive scattering is prevented by the phenomenon of chaotic scattering. The modified Filinov approach to evaluating the integrals is discussed, but application to collinear systems requires a more careful analysis. In three and higher dimensional scattering systems, chaotic scattering is suppressed and hence the accuracy and usefulness of the semiclassical method should be tested for such systems

  6. Semiclassical methods in chemical reaction dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Keshavamurthy, S.

    1994-12-01

    Semiclassical approximations, simple as well as rigorous, are formulated in order to be able to describe gas phase chemical reactions in large systems. We formulate a simple but accurate semiclassical model for incorporating multidimensional tunneling in classical trajectory simulations. This model is based on the existence of locally conserved actions around the saddle point region on a multidimensional potential energy surface. Using classical perturbation theory and monitoring the imaginary action as a function of time along a classical trajectory we calculate state-specific unimolecular decay rates for a model two dimensional potential with coupling. Results are in good comparison with exact quantum results for the potential over a wide range of coupling constants. We propose a new semiclassical hybrid method to calculate state-to-state S-matrix elements for bimolecular reactive scattering. The accuracy of the Van Vleck-Gutzwiller propagator and the short time dynamics of the system make this method self-consistent and accurate. We also go beyond the stationary phase approximation by doing the resulting integrals exactly (numerically). As a result, classically forbidden probabilties are calculated with purely real time classical trajectories within this approach. Application to the one dimensional Eckart barrier demonstrates the accuracy of this approach. Successful application of the semiclassical hybrid approach to collinear reactive scattering is prevented by the phenomenon of chaotic scattering. The modified Filinov approach to evaluating the integrals is discussed, but application to collinear systems requires a more careful analysis. In three and higher dimensional scattering systems, chaotic scattering is suppressed and hence the accuracy and usefulness of the semiclassical method should be tested for such systems.

  7. Resonance Raman spectroscopy and ultrafast chemical dynamics

    OpenAIRE

    Biswas, Nandita; Umapathy, Siva

    1998-01-01

    Resonance Raman (RR) spectroscopy is normally used to study the excited state structure and dynamics of various photochemical and photophysical processes. In this article. we briefly discuss the various applications of RR spectroscopy and show how experimental RR intensities along with time-dependent wavepacket dynamical calculations can be used to study the excited state structure and ultrafast dynamics (\\sim 10(- 15) secs).

  8. An infrared free-electron laser for the Chemical Dynamics Research Laboratory

    Energy Technology Data Exchange (ETDEWEB)

    Vaughan, D. (comp.)

    1992-04-01

    This document describes a free-electron laser (FEL) proposed as part of the Chemical Dynamics Research Laboratory (CDRL), a user facility that also incorporates several advanced lasers of conventional design and two beamlines for the ALS. The FEL itself addresses the needs of the chemical sciences community for a high-brightness, tunable source covering a broad region of the infrared spectrum -- from 3 to 50 {mu}m. All of these sources, together with a variety of sophisticated experimental stations, will be housed in a new building to be located adjacent to the ALS. The radiation sources can be synchronized to permit powerful two-color, pump-probe experiments that will further our fundamental understanding of chemical dynamics at the molecular level, especially those aspects relevant to practical issues in combustion chemistry. The technical approach adopted in this design makes use of superconducting radiofrequency (SCRF) accelerating structures. The primary motivation for adopting this approach was to meet the user requirement for wavelength stability equal to one part in 10{sup 4}. Previous studies concluded that a wavelength stability of only one part in 10{sup 3} could be achieved with currently available room-temperature technology. In addition, the superconducting design operates in a continuous-wave (cw) mode and hence offers considerably higher average optical output power. It also allows for various pulse-gating configurations that will permit simultaneous multiuser operations. A summary of the comparative performance attainable with room-temperature and superconducting designs is given. The FEL described in this report provides a continuous train of 30-ps micropulses, with 100{mu}J of optical energy per micropulse, at a repetition rate of 6.1 MHz. The device can also deliver pulses at a cw repetition rate of 12.2 MHz, with a peak power of 50 {mu}J per micropulse. 70 ref.

  9. An infrared free-electron laser for the Chemical Dynamics Research Laboratory. Design report

    Energy Technology Data Exchange (ETDEWEB)

    Vaughan, D. [comp.

    1992-04-01

    This document describes a free-electron laser (FEL) proposed as part of the Chemical Dynamics Research Laboratory (CDRL), a user facility that also incorporates several advanced lasers of conventional design and two beamlines for the ALS. The FEL itself addresses the needs of the chemical sciences community for a high-brightness, tunable source covering a broad region of the infrared spectrum -- from 3 to 50 {mu}m. All of these sources, together with a variety of sophisticated experimental stations, will be housed in a new building to be located adjacent to the ALS. The radiation sources can be synchronized to permit powerful two-color, pump-probe experiments that will further our fundamental understanding of chemical dynamics at the molecular level, especially those aspects relevant to practical issues in combustion chemistry. The technical approach adopted in this design makes use of superconducting radiofrequency (SCRF) accelerating structures. The primary motivation for adopting this approach was to meet the user requirement for wavelength stability equal to one part in 10{sup 4}. Previous studies concluded that a wavelength stability of only one part in 10{sup 3} could be achieved with currently available room-temperature technology. In addition, the superconducting design operates in a continuous-wave (cw) mode and hence offers considerably higher average optical output power. It also allows for various pulse-gating configurations that will permit simultaneous multiuser operations. A summary of the comparative performance attainable with room-temperature and superconducting designs is given. The FEL described in this report provides a continuous train of 30-ps micropulses, with 100{mu}J of optical energy per micropulse, at a repetition rate of 6.1 MHz. The device can also deliver pulses at a cw repetition rate of 12.2 MHz, with a peak power of 50 {mu}J per micropulse. 70 ref.

  10. A network dynamics approach to chemical reaction networks

    NARCIS (Netherlands)

    van der Schaft, Abraham; Rao, S.; Jayawardhana, B.

    2016-01-01

    A treatment of chemical reaction network theory is given from the perspective of nonlinear network dynamics, in particular of consensus dynamics. By starting from the complex-balanced assumption the reaction dynamics governed by mass action kinetics can be rewritten into a form which allows for a ve

  11. Experiences on dynamic simulation software in chemical engineering education

    DEFF Research Database (Denmark)

    Komulainen, Tiina M.; Enemark-rasmussen, Rasmus; Sin, Gürkan;

    2012-01-01

    Commercial process simulators are increasing interest in the chemical engineer education. In this paper, the use of commercial dynamic simulation software, D-SPICE® and K-Spice®, for three different chemical engineering courses is described and discussed. The courses cover the following topics......: basic chemical engineering, operability and safety analysis and process control. User experiences from both teachers and students are presented. The benefits of dynamic simulation as an additional teaching tool are discussed and summarized. The experiences confirm that commercial dynamic simulators...... provide realistic training and can be successfully integrated into undergraduate and graduate teaching, laboratory courses and research....

  12. APS beamline standard components handbook

    International Nuclear Information System (INIS)

    It is clear that most Advanced Photon Source (APS) Collaborative Access Team (CAT) members would like to concentrate on designing specialized equipment related to their scientific programs rather than on routine or standard beamline components. Thus, an effort is in progress at the APS to identify standard and modular components of APS beamlines. Identifying standard components is a nontrivial task because these components should support diverse beamline objectives. To assist with this effort, the APS has obtained advice and help from a Beamline Standardization and Modularization Committee consisting of experts in beamline design, construction, and operation. The staff of the Experimental Facilities Division identified various components thought to be standard items for beamlines, regardless of the specific scientific objective of a particular beamline. A generic beamline layout formed the basis for this identification. This layout is based on a double-crystal monochromator as the first optical element, with the possibility of other elements to follow. Pre-engineering designs were then made of the identified standard components. The Beamline Standardization and Modularization Committee has reviewed these designs and provided very useful input regarding the specifications of these components. We realize that there will be other configurations that may require special or modified components. This Handbook in its current version (1.1) contains descriptions, specifications, and pre-engineering design drawings of these standard components. In the future, the APS plans to add engineering drawings of identified standard beamline components. Use of standard components should result in major cost reductions for CATs in the areas of beamline design and construction

  13. Photophysics beamline at Indus-1

    CERN Document Server

    Meenakshi-Raja-Rao, P; Raja-Sekhar, B N; Padmanabhan, S; Shastri, A; Bhattacharya, S; Roy, A P

    2001-01-01

    The first Indian synchrotron radiation source, Indus-1 has been commissioned recently at the Centre for Advanced Technology, Indore. Using the soft X-ray and VUV radiation from this 450 MeV storage ring, a variety of atomic, molecular and condensed matter physics experiments are planned. Several beamlines are being set up for this purpose. One of these beamlines, the Photophysics beamline is a medium resolution beamline meant for photoabsorption, fluorescence and reflectivity experiments in the wavelength region 500-2000 A (6-25 eV). It is currently being installed at the Indus-1 storage ring. Details of the optical and mechanical design, fabrication and testing of this beamline are discussed.

  14. Cluster dynamics transcending chemical dynamics toward nuclear fusion

    OpenAIRE

    Heidenreich, Andreas; Jortner, Joshua; Last, Isidore

    2006-01-01

    Ultrafast cluster dynamics encompasses femtosecond nuclear dynamics, attosecond electron dynamics, and electron-nuclear dynamics in ultraintense laser fields (peak intensities 1015–1020 W·cm−2). Extreme cluster multielectron ionization produces highly charged cluster ions, e.g., (C4+(D+)4)n and (D+I22+)n at IM = 1018 W·cm−2, that undergo Coulomb explosion (CE) with the production of high-energy (5 keV to 1 MeV) ions, which can trigger nuclear reactions in an assembly of exploding clusters. Th...

  15. Dynamic Reaction Figures: An Integrative Vehicle for Understanding Chemical Reactions

    Science.gov (United States)

    Schultz, Emeric

    2008-01-01

    A highly flexible learning tool, referred to as a dynamic reaction figure, is described. Application of these figures can (i) yield the correct chemical equation by simply following a set of menu driven directions; (ii) present the underlying "mechanism" in chemical reactions; and (iii) help to solve quantitative problems in a number of different…

  16. Catalysis of Dynamical Chiral Symmetry Breaking by Chiral Chemical Potential

    CERN Document Server

    Braguta, V V

    2016-01-01

    In this paper we study the properties of media with chiral imbalance parameterized by chiral chemical potential. It is shown that depending on the strength of interaction between constituents in the media the chiral chemical potential either creates or enhances dynamical chiral symmetry breaking. Thus the chiral chemical potential plays a role of the catalyst of dynamical chiral symmetry breaking. Physically this effect results from the appearance of the Fermi surface and additional fermion states on this surface which take part in dynamical chiral symmetry breaking. An interesting conclusion which can be drawn is that at sufficiently small temperature chiral plasma is unstable with respect to condensation of Cooper pairs and dynamical chiral symmetry breaking even for vanishingly small interactions between constituents.

  17. Chemical sciences, annual report 1993

    Energy Technology Data Exchange (ETDEWEB)

    1994-10-01

    The Chemical Sciences Division (CSD) is one of eleven research Divisions of the Lawrence Berkeley Laboratory, a DOE National Laboratory. In FY 1993, the Division made considerable progress on developing two end-stations and a beamline to advance combustion dynamics at the Advanced Light Source (ALS). In support of DOE`s national role in combustion research and chemical science, the beamline effort will enable researchers from around the world to make fundamental advances in understanding the structure and reactivity of critical reaction intermediates and transients, and in understanding the dynamics of elementary chemical reactions. The Division has continued to place a strong emphasis on full compliance with environmental health and safety guidelines and regulations and has made progress in technology transfer to industry. Finally, the Division has begun a new program in advanced battery research and development that should help strengthen industrial competitiveness both at home and abroad.

  18. Chemical sciences, annual report 1993

    International Nuclear Information System (INIS)

    The Chemical Sciences Division (CSD) is one of eleven research Divisions of the Lawrence Berkeley Laboratory, a DOE National Laboratory. In FY 1993, the Division made considerable progress on developing two end-stations and a beamline to advance combustion dynamics at the Advanced Light Source (ALS). In support of DOE's national role in combustion research and chemical science, the beamline effort will enable researchers from around the world to make fundamental advances in understanding the structure and reactivity of critical reaction intermediates and transients, and in understanding the dynamics of elementary chemical reactions. The Division has continued to place a strong emphasis on full compliance with environmental health and safety guidelines and regulations and has made progress in technology transfer to industry. Finally, the Division has begun a new program in advanced battery research and development that should help strengthen industrial competitiveness both at home and abroad

  19. A dynamical model of the chemical bond

    OpenAIRE

    Hofmann, Holger F.

    1996-01-01

    A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely given by the kinetic energy of the electrons, while the Coulomb forces are only comparable to the kinetic energy terms close to the atomic nuclei, where they define the shape and the size of the atomic orbitals. If atomic orbitals are used as a starting point...

  20. Cluster dynamics transcending chemical dynamics toward nuclear fusion.

    Science.gov (United States)

    Heidenreich, Andreas; Jortner, Joshua; Last, Isidore

    2006-07-11

    Ultrafast cluster dynamics encompasses femtosecond nuclear dynamics, attosecond electron dynamics, and electron-nuclear dynamics in ultraintense laser fields (peak intensities 10(15)-10(20) W.cm(-2)). Extreme cluster multielectron ionization produces highly charged cluster ions, e.g., (C(4+)(D(+))(4))(n) and (D(+)I(22+))(n) at I(M) = 10(18) W.cm(-2), that undergo Coulomb explosion (CE) with the production of high-energy (5 keV to 1 MeV) ions, which can trigger nuclear reactions in an assembly of exploding clusters. The laser intensity and the cluster size dependence of the dynamics and energetics of CE of (D(2))(n), (HT)(n), (CD(4))(n), (DI)(n), (CD(3)I)(n), and (CH(3)I)(n) clusters were explored by electrostatic models and molecular dynamics simulations, quantifying energetic driving effects, and kinematic run-over effects. The optimization of table-top dd nuclear fusion driven by CE of deuterium containing heteroclusters is realized for light-heavy heteroclusters of the largest size, which allows for the prevalence of cluster vertical ionization at the highest intensity of the laser field. We demonstrate a 7-orders-of-magnitude enhancement of the yield of dd nuclear fusion driven by CE of light-heavy heteroclusters as compared with (D(2))(n) clusters of the same size. Prospective applications for the attainment of table-top nucleosynthesis reactions, e.g., (12)C(P,gamma)(13)N driven by CE of (CH(3)I)(n) clusters, were explored. PMID:16740666

  1. SRI CAT Section 1 bending magnet beamline description

    International Nuclear Information System (INIS)

    This report discusses: APS bending magnet source; beamline layout; beamline optical components; beamline operation; time-resolved studies station; polarization studies station; and commissioning and operational schedule

  2. Complex chemical dynamics through engineering-like methods

    OpenAIRE

    Moro, Lorenzo

    2014-01-01

    Most of the problems in modern structural design can be described with a set of equation; solutions of these mathematical models can lead the engineer and designer to get info during the design stage. The same holds true for physical-chemistry; this branch of chemistry uses mathematics and physics in order to explain real chemical phenomena. In this work two extremely different chemical processes will be studied; the dynamic of an artificial molecular motor and the generation and propagation ...

  3. Simulation of chemical reaction dynamics on an NMR quantum computer

    CERN Document Server

    Lu, Dawei; Xu, Ruixue; Chen, Hongwei; Gong, Jiangbin; Peng, Xinhua; Du, Jiangfeng

    2011-01-01

    Quantum simulation can beat current classical computers with minimally a few tens of qubits and will likely become the first practical use of a quantum computer. One promising application of quantum simulation is to attack challenging quantum chemistry problems. Here we report an experimental demonstration that a small nuclear-magnetic-resonance (NMR) quantum computer is already able to simulate the dynamics of a prototype chemical reaction. The experimental results agree well with classical simulations. We conclude that the quantum simulation of chemical reaction dynamics not computable on current classical computers is feasible in the near future.

  4. NATO Advanced Study Institute on Advances in Chemical Reaction Dynamics

    CERN Document Server

    Capellos, Christos

    1986-01-01

    This book contains the formal lectures and contributed papers presented at the NATO Advanced Study Institute on. the Advances in Chemical Reaction Dynamics. The meeting convened at the city of Iraklion, Crete, Greece on 25 August 1985 and continued to 7 September 1985. The material presented describes the fundamental and recent advances in experimental and theoretical aspects of, reaction dynamics. A large section is devoted to electronically excited states, ionic species, and free radicals, relevant to chemical sys­ tems. In addition recent advances in gas phase polymerization, formation of clusters, and energy release processes in energetic materials were presented. Selected papers deal with topics such as the dynamics of electric field effects in low polar solutions, high electric field perturbations and relaxation of dipole equilibria, correlation in picosecond/laser pulse scattering, and applications to fast reaction dynamics. Picosecond transient Raman spectroscopy which has been used for the elucidati...

  5. A network dynamics approach to chemical reaction networks

    Science.gov (United States)

    van der Schaft, A. J.; Rao, S.; Jayawardhana, B.

    2016-04-01

    A treatment of a chemical reaction network theory is given from the perspective of nonlinear network dynamics, in particular of consensus dynamics. By starting from the complex-balanced assumption, the reaction dynamics governed by mass action kinetics can be rewritten into a form which allows for a very simple derivation of a number of key results in the chemical reaction network theory, and which directly relates to the thermodynamics and port-Hamiltonian formulation of the system. Central in this formulation is the definition of a balanced Laplacian matrix on the graph of chemical complexes together with a resulting fundamental inequality. This immediately leads to the characterisation of the set of equilibria and their stability. Furthermore, the assumption of complex balancedness is revisited from the point of view of Kirchhoff's matrix tree theorem. Both the form of the dynamics and the deduced behaviour are very similar to consensus dynamics, and provide additional perspectives to the latter. Finally, using the classical idea of extending the graph of chemical complexes by a 'zero' complex, a complete steady-state stability analysis of mass action kinetics reaction networks with constant inflows and mass action kinetics outflows is given, and a unified framework is provided for structure-preserving model reduction of this important class of open reaction networks.

  6. Glucans monomer-exchange dynamics as an open chemical network

    Energy Technology Data Exchange (ETDEWEB)

    Rao, Riccardo, E-mail: riccardo.rao@uni.lu; Esposito, Massimiliano, E-mail: massimiliano.esposito@uni.lu [Complex Systems and Statistical Mechanics, Physics and Materials Science Research Unit, University of Luxembourg, L-1511 Luxembourg (Luxembourg); Lacoste, David [Laboratoire de Physico-Chimie Théorique, UMR CNRS Gulliver 7083, ESPCI - 10 rue Vauquelin, F-75231 Paris (France)

    2015-12-28

    We describe the oligosaccharides-exchange dynamics performed by the so-called D-enzymes on polysaccharides. To mimic physiological conditions, we treat this process as an open chemical network by assuming some of the polymer concentrations fixed (chemostatting). We show that three different long-time behaviors may ensue: equilibrium states, nonequilibrium steady states, and continuous growth states. We dynamically and thermodynamically characterize these states and emphasize the crucial role of conservation laws in identifying the chemostatting conditions inducing them.

  7. Glucans monomer-exchange dynamics as an open chemical network

    CERN Document Server

    Rao, Riccardo; Esposito, Massimiliano

    2015-01-01

    We describe the oligosaccharides-exchange dynamics performed by so-called D-enzymes on polysaccharides. To mimic physiological conditions, we treat this process as an open chemical network by assuming some of the polymer concentrations fixed (chemostatting). We show that three different long-time behaviors may ensue: equilibrium states, nonequilibrium steady states, and continuous growth states. We dynamically and thermodynamically characterize these states and emphasize the crucial role of conservation laws in identifying the chemostatting conditions inducing them.

  8. Chemical dynamics in the gas phase: Time-dependent quantum mechanics of chemical reactions

    Energy Technology Data Exchange (ETDEWEB)

    Gray, S.K. [Argonne National Laboratory, IL (United States)

    1993-12-01

    A major goal of this research is to obtain an understanding of the molecular reaction dynamics of three and four atom chemical reactions using numerically accurate quantum dynamics. This work involves: (i) the development and/or improvement of accurate quantum mechanical methods for the calculation and analysis of the properties of chemical reactions (e.g., rate constants and product distributions), and (ii) the determination of accurate dynamical results for selected chemical systems, which allow one to compare directly with experiment, determine the reliability of the underlying potential energy surfaces, and test the validity of approximate theories. This research emphasizes the use of recently developed time-dependent quantum mechanical methods, i.e. wave packet methods.

  9. The hunt for the dynamical resonances in chemical reaction dynamics: a perspective on historical advances

    OpenAIRE

    Yu Angyang; Zhonghua Yang

    2015-01-01

    The theoretical background and basic definition of the resonances in chemical reaction dynamics have been introduced in this article. The historical breakthrough in the experimental search for the reaction resonances has been reviewed in this report, with an emphasis on the crossed molecular beam apparatus. The research of the chemical reaction resonances has attracted many scientists’ attention from 80s of last century. The chemical reaction resonances in the F+H2 reaction were firstly obser...

  10. Molecular Dynamics Simulations of Solutions at Constant Chemical Potential

    CERN Document Server

    Perego, Claudio; Parrinello, Michele

    2015-01-01

    Molecular Dynamics studies of chemical processes in solution are of great value in a wide spectrum of applications, that range from nano-technology to pharmaceutical chemistry. However, these calculations are affected by severe finite-size effects, such as the solution being depleted as the chemical process proceeds, that influence the outcome of the simulations. To overcome these limitations, one must allow the system to exchange molecules with a macroscopic reservoir, thus sampling a Grand-Canonical ensemble. Despite the fact that different remedies have been proposed, this still represents a key challenge in molecular simulations. In the present work we propose the C$\\mu$MD method, which introduces an external force that controls the environment of the chemical process of interest. This external force, drawing molecules from a finite reservoir, maintains the chemical potential constant in the region where the process takes place. We have applied the C$\\mu$MD method to the paradigmatic case of urea crystall...

  11. Photophysics beamline at Indus-1

    International Nuclear Information System (INIS)

    An experimental facility to perform photoabsorption studies on gases and solids using synchrotron radiation from Indus-1, Indian synchrotron light source, RRCAT, Indore, India has been setup, This beamline uses synchrotron light from Indus-1 as the background continuum source for experiments in the wavelength range of 500 to 2000A with an average resolution of 1.5 A. Using this facility many absorption experiments on a variety of gaseous and solid samples have been performed. The details of the experimental facility, beamline and some of the results obtained on polyatomic molecules like CH2F2, NH3, HCHO, N2O etc. will be presented in this paper. Experimental results on gamma ray induced defect studies on Nd doped glass, Lithium fluoride etc. carried out using this beamline will also be presented. (author)

  12. Gas-Phase Molecular Dynamics: Theoretical Studies In Spectroscopy and Chemical Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Yu H. G.; Muckerman, J.T.

    2012-05-29

    The main goal of this program is the development and application of computational methods for studying chemical reaction dynamics and molecular spectroscopy in the gas phase. We are interested in developing rigorous quantum dynamics algorithms for small polyatomic systems and in implementing approximate approaches for complex ones. Particular focus is on the dynamics and kinetics of chemical reactions and on the rovibrational spectra of species involved in combustion processes. This research also explores the potential energy surfaces of these systems of interest using state-of-the-art quantum chemistry methods, and extends them to understand some important properties of materials in condensed phases and interstellar medium as well as in combustion environments.

  13. The hunt for the dynamical resonances in chemical reaction dynamics: a perspective on historical advances

    Directory of Open Access Journals (Sweden)

    Yu Angyang

    2015-06-01

    Full Text Available The theoretical background and basic definition of the resonances in chemical reaction dynamics have been introduced in this article. The historical breakthrough in the experimental search for the reaction resonances has been reviewed in this report, with an emphasis on the crossed molecular beam apparatus. The research of the chemical reaction resonances has attracted many scientists’ attention from 80s of last century. The chemical reaction resonances in the F+H2 reaction were firstly observed by the researchers of the Chinese Academy of Sciences in 2006. Besides, the partial wave resonances in the chemical reactions have been observed for the first time in 2010.

  14. Chemical organization theory: towards a theory of constructive dynamical systems

    OpenAIRE

    Dittrich, Peter; di Fenizio, Pietro Speroni

    2005-01-01

    Complex dynamical networks consisting of many components that interact and produce each other are difficult to understand, especially, when new components may appear. In this paper we outline a theory to deal with such systems. The theory consists of two parts. The first part introduces the concept of a chemical organization as a closed and mass-maintaining set of components. This concept allows to map a complex (reaction) network to the set of organizations, providing a new view on the syste...

  15. Simulation of chemical reaction dynamics on an NMR quantum computer

    OpenAIRE

    Lu, Dawei; Xu, Nanyang; Xu, Ruixue; Chen, Hongwei; Gong, Jiangbin; Peng, Xinhua; Du, Jiangfeng

    2011-01-01

    Quantum simulation can beat current classical computers with minimally a few tens of qubits and will likely become the first practical use of a quantum computer. One promising application of quantum simulation is to attack challenging quantum chemistry problems. Here we report an experimental demonstration that a small nuclear-magnetic-resonance (NMR) quantum computer is already able to simulate the dynamics of a prototype chemical reaction. The experimental results agree well with classical ...

  16. Dynamics of self-propelled nanomotors in chemically active media

    Science.gov (United States)

    Thakur, Snigdha; Kapral, Raymond

    2011-07-01

    Synthetic chemically powered nanomotors often rely on the environment for their fuel supply. The propulsion properties of such motors can be altered if the environment in which they move is chemically active. The dynamical properties of sphere dimer motors, composed of linked catalytic and noncatalytic monomers, are investigated in active media. Chemical reactions occur at the catalytic monomer and the reactant or product of this reaction is involved in cubic autocatalytic or linear reactions that take place in the bulk phase environment. For these reactions, as the bulk phase reaction rates increase, the motor propulsion velocity decreases. For the cubic autocatalytic reaction, this net effect arises from a competition between a reduction of the nonequilibrium concentration gradient that leads to smaller velocity and the generation of fuel in the environment that tends to increase the motor propulsion. The role played by detailed balance in determining the form of the concentration gradient in the motor vicinity in the active medium is studied. Simulations are carried out using reactive multiparticle collision dynamics and compared with theoretical models to obtain further insight into sphere dimer dynamics in active media.

  17. Probing cellular dynamics with a chemical signal generator.

    Directory of Open Access Journals (Sweden)

    Brandon Kuczenski

    Full Text Available Observations of material and cellular systems in response to time-varying chemical stimuli can aid the analysis of dynamic processes. We describe a microfluidic "chemical signal generator," a technique to apply continuously varying chemical concentration waveforms to arbitrary locations in a microfluidic channel through feedback control of the interface between parallel laminar (co-flowing streams. As the flow rates of the streams are adjusted, the channel walls are exposed to a chemical environment that shifts between the individual streams. This approach can be used to probe the dynamic behavior of objects or substances adherent to the interior of the channel. To demonstrate the technique, we exposed live fibroblast cells to ionomycin, a membrane-permeable calcium ionophore, while assaying cytosolic calcium concentration. Through the manipulation of the laminar flow interface, we exposed the cells' endogenous calcium handling machinery to spatially-contained discrete and oscillatory intracellular disturbances, which were observed to elicit a regulatory response. The spatiotemporal precision of the generated signals opens avenues to previously unapproachable areas for potential investigation of cell signaling and material behavior.

  18. Dynamics of prebiotic RNA reproduction illuminated by chemical game theory.

    Science.gov (United States)

    Yeates, Jessica A M; Hilbe, Christian; Zwick, Martin; Nowak, Martin A; Lehman, Niles

    2016-05-01

    Many origins-of-life scenarios depict a situation in which there are common and potentially scarce resources needed by molecules that compete for survival and reproduction. The dynamics of RNA assembly in a complex mixture of sequences is a frequency-dependent process and mimics such scenarios. By synthesizing Azoarcus ribozyme genotypes that differ in their single-nucleotide interactions with other genotypes, we can create molecules that interact among each other to reproduce. Pairwise interplays between RNAs involve both cooperation and selfishness, quantifiable in a 2 × 2 payoff matrix. We show that a simple model of differential equations based on chemical kinetics accurately predicts the outcomes of these molecular competitions using simple rate inputs into these matrices. In some cases, we find that mixtures of different RNAs reproduce much better than each RNA type alone, reflecting a molecular form of reciprocal cooperation. We also demonstrate that three RNA genotypes can stably coexist in a rock-paper-scissors analog. Our experiments suggest a new type of evolutionary game dynamics, called prelife game dynamics or chemical game dynamics. These operate without template-directed replication, illustrating how small networks of RNAs could have developed and evolved in an RNA world. PMID:27091972

  19. Diagnostics Beamline for the SRF Gun Project

    CERN Document Server

    Kamps, T; Goldammer, K; Krämer, Dietrich; Kuske, P; Kuszynski, J; Lipka, D; Marhauser, F; Quast, T; Richter, R

    2005-01-01

    A superconducting rf photo electron injector (SRF gun) is currently under construction by a collaboration between BESSY, DESY, FZR and MBI. The project aims at the design and setup of an CW SRF gun including a diagnostics beamline for the ELBE FEL and to address R&D issues on low emittance injectors for future light sources such as the BESSY FEL. Of critical importance for the injector performance is the control of the electron beam parameters. For this reason a compact diagnostics beamline is under development serving a multitude of operation settings ranging from low-charge (77pC), low-emittance (1 pi mm mrad) mode to high-charge (2.5nC) operation of the gun. For these operation modes beam dynamics simulations are resulting in boundary conditions for the beam instrumentation. Proven and mature technology is projected wherever possible, for example for current and beam position monitoring. The layout of the beam profile and emittance measurement systems is described. For the bunch length, which varies be...

  20. Diagnostics Beamline for the SRF Gun Project

    Energy Technology Data Exchange (ETDEWEB)

    T. Kamps; V. Durr; K. Goldammer; D. Kramer; P. Kuske; J. Kuszynski; D. Lipka; F. Marhauser; T. Quast; D. Richter; U. Lehnert; P. Michel; J. Teichert; P. Evtushenko; I. Will

    2005-08-22

    A superconducting radio-frequency photo electron injector (SRF gun) is currently under construction by a collaboration of BESSY, DESY, FZR and MBI. The project aims at the design and setup of a CW SRF gun including a diagnostics beamline for the ELBE FEL and to address R&D issues on low emittance injectors for future light sources such as the BESSY FEL. Of critical importance for the injector performance is the control of the electron beam parameters. For this reason a compact diagnostics beamline is under development serving a multitude of operation settings ranging from low-charge (77pC), low-emittance (1 mm mrad) mode to high-charge (2.5nC) operation of the gun. For these operation modes beam dynamics simulations are resulting in boundary conditions for the beam instrumentation. Proven and mature technology is projected wherever possible, for example for current and beam position monitoring. The layout of the beam profile and emittance measurement systems is described. For the bunch length, which varies between 5 ps and 50 ps, two schemes using electro-optical sampling and Cherenkov radiation are detailed. The beam energy and energy spread is measured with a 180-degree spectrometer.

  1. Chemical elements dynamic in the fermentation process of ethanol producing

    International Nuclear Information System (INIS)

    This paper provides useful information about the dynamics of chemical elements analysed by instrumental neutron activation analysis (INAA) and, found in the various segments of the fermentation process of producing ethanol from sugar cane. For this, a mass balance of Ce, Co, Cs, Eu, Fe, Hf, La, Sc, Sm, and Th, terrigenous elements, as well as Br, K, Rb, and Zn, sugar cane plant elements, has been demonstrated for the fermentation vats in industrial conditions of ethanol production. (author). 10 refs, 4 figs, 1 tab

  2. Quantum measurement corrections to chemically induced dynamic nuclear polarization

    CERN Document Server

    Kominis, I K

    2013-01-01

    Chemically induced dynamic nuclear polarization has emerged as a universal signature of spin order in photosynthetic reaction centers. Such polarization, significantly enhanced above thermal equilibrium, is known to result from the nuclear spin sorting inherent in the radical pair mechanism underlying long-lived charge-separated states in photosynthetic reaction centers. We will here show that the recently understood fundamental quantum dynamics of radical-ion-pair reactions open up a new and completely unexpected venue towards obtaining CIDNP signals. The fundamental decoherence mechanism inherent in the recombination process of radical pairs is shown to produce nuclear spin polarizations on the order of $10^4$ times or more higher than thermal equilibrium values at low fields relevant to natural photosynthesis in earth's magnetic field. This opens up the possibility of a fundamentally new exploration of the biological significance of high nuclear polarizations in photosynthesis.

  3. The High Energy Materials Science Beamline (HEMS) at PETRA III

    Science.gov (United States)

    Schell, Norbert; King, Andrew; Beckmann, Felix; Ruhnau, Hans-Ulrich; Kirchhof, René; Kiehn, Rüdiger; Müller, Martin; Schreyer, Andreas

    2010-06-01

    The HEMS Beamline at the German high-brilliance synchrotron radiation storage ring PETRA III is fully tunable between 30 and 250 keV and optimized for sub-micrometer focusing. Approximately 70 % of the beamtime will be dedicated to Materials Research. Fundamental research will encompass metallurgy, physics and chemistry with first experiments planned for the investigation of the relationship between macroscopic and micro-structural properties of polycrystalline materials, grain-grain-interactions, and the development of smart materials or processes. For this purpose a 3D-microsctructure-mapper has been designed. Applied research for manufacturing process optimization will benefit from high flux in combination with ultra-fast detector systems allowing complex and highly dynamic in-situ studies of micro-structural transformations, e.g. during welding processes. The beamline infrastructure allows accommodation of large and heavy user provided equipment. Experiments targeting the industrial user community will be based on well established techniques with standardized evaluation, allowing full service measurements, e.g. for tomography and texture determination. The beamline consists of a five meter in-vacuum undulator, a general optics hutch, an in-house test facility and three independent experimental hutches working alternately, plus additional set-up and storage space for long-term experiments. HEMS is under commissioning as one of the first beamlines running at PETRA III.

  4. Design of the LBNE Beamline

    CERN Document Server

    Papadimitriou, V; Hylen, J; Kobilarcik, T; Marchionni, A; Moore, C D; Schlabach, P; Tariq, S

    2015-01-01

    The Long Baseline Neutrino Experiment (LBNE) will utilize a beamline facility located at Fermilab to carry out a compelling research program in neutrino physics. The facility will aim a wide band beam of neutrinos toward a detector placed at the Sanford Underground Research Facility in South Dakota, about 1,300 km away. The main elements of the facility are a primary proton beamline and a neutrino beamline. The primary proton beam (60 -120 GeV) will be extracted from the MI-10 section of Fermilab's Main Injector. Neutrinos are produced after the protons hit a solid target and produce mesons which are sign selected and subsequently focused by a set of magnetic horns into a 204 m long decay pipe where they decay mostly into muons and neutrinos. The parameters of the facility were determined taking into account the physics goals, spacial and radiological constraints and the experience gained by operating the NuMI facility at Fermilab. The initial beam power is expected to be ~1.2 MW, however the facility is desi...

  5. Design of the LBNF Beamline

    Energy Technology Data Exchange (ETDEWEB)

    Papadimitriou, V.; Andrews, R.; Hylen, J.; Kobilarcik, T.; Krafczyk, G.; Marchinonni, A.; Moore, C. D.; Schlabach, P.; Tariq, S.

    2015-08-30

    The Long Baseline Neutrino Facility (LBNF) will utilize a beamline located at Fermilab to carry out a compelling research program in neutrino physics. The facility will aim a wide band neutrino beam toward underground detectors placed at the SURF Facility in South Dakota, about 1,300 km away. The main elements of the facility are a primary proton beamline and a neutrino beamline. The primary proton beam (60-120 GeV) will be extracted from the MI-10 section of Fermilab’s Main Injector. Neutrinos are produced after the protons hit a solid target and produce mesons which are subsequently focused by magnetic horns into a 204 m long decay pipe where they decay into muons and neutrinos. The parameters of the facility were determined taking into account the physics goals, spacial and radiological constraints and the experience gained by operating the NuMI facility at Fermilab. The initial proton beam power is expected to be 1.2 MW; however, the facility is designed to be upgradeable to 2.4 MW. We discuss here the design status and the associated challenges as well as plans for improvements before baselining the facility.

  6. Design of the LBNE Beamline

    Energy Technology Data Exchange (ETDEWEB)

    Papadimitriou, Vaia [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Andrews, Richard [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Hylen, James [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Kobilarcik, Thomas [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Marchionni, Alberto [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Moore, Craig D. [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Schlabach, Phil [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States); Tariq, Salman [Fermi National Accelerator Lab. (FNAL), Batavia, IL (United States)

    2015-02-05

    The Long Baseline Neutrino Experiment (LBNE) will utilize a beamline facility located at Fermilab to carry out a compelling research program in neutrino physics. The facility will aim a wide band beam of neutrinos toward a detector placed at the Sanford Underground Research Facility in South Dakota, about 1,300 km away. The main elements of the facility are a primary proton beamline and a neutrino beamline. The primary proton beam (60-120 GeV) will be extracted from the MI-10 section of Fermilab’s Main Injector. Neutrinos are produced after the protons hit a solid target and produce mesons which are sign selected and subsequently focused by a set of magnetic horns into a 204 m long decay pipe where they decay mostly into muons and neutrinos. The parameters of the facility were determined taking into account the physics goals, spacial and radiological constraints, and the experience gained by operating the NuMI facility at Fermilab. The initial beam power is expected to be ~1.2 MW; however, the facility is designed to be upgradeable for 2.3 MW operation. We discuss here the status of the design and the associated challenges.

  7. New Synchrotron Radiation Center beamlines at Aladdin

    International Nuclear Information System (INIS)

    In the past year, the Synchrotron Radiation Center (SRC) staff has installed five new beamlines at SRC. Three of these beamlines are ''public'' beamlines operated by SRC for experiments selected from peer-reviewed proposals. Fifty to seventy-five percent of the experimental time on the other two beamlines is managed by the SRC as a consequence of the SRC being a partner in participating research teams (PRTs). These new beamlines bring the number of VUV and soft x-ray research beamlines installed on Aladdin to 17 as of August 1988. Including two storage ring optical diagnostic ports, there will be 20 ports in use on Aladdin by the end of 1988

  8. Beamline 9.0.1 - a high-resolution undulator beamline for gas-phase spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Bozek, J.D.; Heimann, P.A.; Mossessian, D. [Ernest Orlando Lawrence Berkeley National Lab., CA (United States)

    1997-04-01

    Beamline 9.0.1 at the Advanced Light Source is an undulator beamline with a Spherical Grating Monochromator (SGM) which provides very high resolution and flux over the photon energy range 20-320eV. The beamline has been used primarily by the atomic and molecular science community to conduct spectroscopy experiments using electron, ion and fluorescence photon detection. A description of the beamline and its performance will be provided in this abstract.

  9. Confining Continuous Manipulations of Accelerator Beamline Optics

    OpenAIRE

    Amstutz, Philipp; Ackermann, Sven; Bödewadt, Jörn; Lechner, Christoph; Plath, Tim; Vogt, Mathias

    2016-01-01

    Altering the optics in one section of a linear accelerator beamline will in general cause an alteration of the optics in all downstream sections. In circular accelerators, changing the optical properties of any beamline element will have an impact on the optical functions throughout the whole machine. In many cases, however, it is desirable to change the optics in a certain beamline section without disturbing any other parts of the machine. Such a local optics manipulation can be achieved by ...

  10. Confining continuous manipulations of accelerator beamline optics

    OpenAIRE

    Amstutz, Philipp; Ackermann, Sven; Bödewadt, Jörn; Lechner, Christoph; Plath, Tim; Vogt, Mathias

    2016-01-01

    Altering the optics in one section of a linear accelerator beamline will in general cause an alteration of the optics in all downstream sections. In circular accelerators, changing the optical properties of any beamline element will have an impact on the optical functions throughout the whole machine. In many cases, however, it is desirable to change the optics in a certain beamline section without disturbing any other parts of the machine. Such a local optics manipulation can be achieved by ...

  11. The design of the optimized muon beamline

    CERN Document Server

    Choi, Suyong; Roh, Youn Jung

    2014-01-01

    We designed an optimized antimuon beamline with the simulation using G4beamline and TRANSPORT software packages for Heavy Ion Accelerator Project in South Korea. This research suggests the optimized muon beamline can transport $2.4\\times10^{8}$ antimuons per second to a circle with a radius of 3 cm. In terms of muon rate, this is competitive with world leading muon beam facilities.

  12. Nonequilibrium dynamics in chemical systems A brief account

    Science.gov (United States)

    Nicolis, G.; Baras, F.

    1985-12-01

    During the period of September 3 to 7, 1984 a symposium on “Nonequilibrium Dynamics in Chemical Systems” was organized by the Centre de Recherche Paul Pascal in Bordeaux, France. It was supported, primarily, by the French Centre National de la Recherche Scientifique and attended by about 90 participants from Australia, Belgium, Canada, Denmark, France, Germany, Hungary, Israël, Italy, Japan, The Netherlands, Poland, Tchekoslovakia, Spain, United Kingdom, United States and Zimbabwe. A list of topics and speakers is found in the table below. Two highly successful conferences centered on nonlinear phenomena in chemical systems far from equilibrium had already been organized by the Bordeaux group in the past. The first of them [1], held in September 1978, was dominated by the theme that nonequilibrium can act as a source of order. Sustained oscillations and bistability were the two principal phenomena studied from this point of view. Thanks to the systematic utilization of the continuous stirred tank reactor (CSTR) the study of open systems could finally be realized. Reliable state diagrams were thus produced, notably by the Bordeaux group, in which one could identify the transition points to new states. The Belousov-Zhabotinskii (BZ) reaction and its variants were the main vehicle on which these new ideas could be illustrated. The second Bordeaux conference [2], held in September 1981, was largely dominated by the major progress that had just marked two vital areas of this field: the discovery of new classes of chemical oscillators; and the invasion of chaotic dynamics in chemistry. These themes also dominated the first Gordon Conference on Chemical Oscillations held in New Hampshire in July 1982. In contrast to its two predecessors, the third Bordeaux conference held in September 1984 was not dominated by a single central theme. New questions were raised in situations in which until very recently things were considered to be perfectly clear. Simple,

  13. Determination of Reference Chemical Potential Using Molecular Dynamics Simulations

    Directory of Open Access Journals (Sweden)

    Krishnadeo Jatkar

    2010-01-01

    Full Text Available A new method implementing molecular dynamics (MD simulations for calculating the reference properties of simple gas hydrates has been proposed. The guest molecules affect interaction between adjacent water molecules distorting the hydrate lattice, which requires diverse values of reference properties for different gas hydrates. We performed simulations to validate the experimental data for determining Δ0, the chemical potential difference between water and theoretical empty cavity at the reference state, for structure II type gas hydrates. Simulations have also been used to observe the variation of the hydrate unit cell volume with temperature. All simulations were performed using TIP4P water molecules at the reference temperature and pressure conditions. The values were close to the experimental values obtained by the Lee-Holder model, considering lattice distortion.

  14. Chemical "Double Slits": dynamical interference of photodissociation pathways in water

    Science.gov (United States)

    Dixon; Hwang; Yang; Harich; Lin; Yang

    1999-08-20

    Photodissociation of water at a wavelength of 121.6 nanometers has been investigated by using the H-atom Rydberg tagging technique. A striking even-odd intensity oscillation was observed in the OH(X) product rotational distribution. Model calculations attribute this oscillation to an unusual dynamical interference brought about by two dissociation pathways that pass through dissimilar conical intersections of potential energy surfaces, but result in the same products. The interference pattern and the OH product rotational distribution are sensitive to the positions and energies of the conical intersections, one with the atoms collinear as H-OH and the other as H-HO. An accurate simulation of the observations would provide a detailed test of global H(2)O potential energy surfaces for the three (&Xtilde;/A/&Btilde;) contributing states. The interference observed from the two conical intersection pathways provides a chemical analog of Young's well-known double-slit experiment. PMID:10455048

  15. Beamline for Schools Safety Awareness Day

    CERN Multimedia

    Photo Service, CERN

    2014-01-01

    The first two teams to participate in CERN's Beamline for Schools project spent their first day at CERN at the Safety Training Center in Prévessin. They covered amongst others radiation protection, cryogenics and fire-fighting. The teams will spend the rest of the week at the T9 beamline.

  16. Radiation-resistant beamline components at LAMPF

    International Nuclear Information System (INIS)

    A variety of highly radiation-resistant beamline components have been successfully developed at LAMPF primarily for use in the target cells and beam stop area of the intense proton beamline. Design features and operating experience are reviewed for magnets, instrumentation, targets, vacuum seals, vacuum windows, collimators, and beam stops

  17. Dynamic behavior of chemical reactivity indices in density functional theory: A Bohn-Oppenheimer quantum molecular dynamics study

    Indian Academy of Sciences (India)

    Shubin Liu

    2005-09-01

    Dynamic behaviors of chemical concepts in density functional theory such as frontier orbitals (HOMO/LUMO), chemical potential, hardness, and electrophilicity index have been investigated in this work in the context of Bohn-Oppenheimer quantum molecular dynamics in association with molecular conformation changes. Exemplary molecular systems like CH$^{+}_{5}$ , Cl- (H2O)30 and Ca2+ (H2O)15 are studied at 300 K in the gas phase, demonstrating that HOMO is more dynamic than LUMO, chemical potential and hardness often fluctuate concurrently. It is argued that DFT concepts and indices may serve as a good framework to understand molecular conformation changes as well as other dynamic phenomena.

  18. Time-resolved neutron imaging at ANTARES cold neutron beamline

    CERN Document Server

    Tremsin, A S; Tittelmeier, K; Schillinger, B; Schulz, M; Lerche, M; Feller, W B

    2015-01-01

    In non-destructive evaluation with X-rays light elements embedded in dense, heavy (or high-Z) matrices show little contrast and their structural details can hardly be revealed. Neutron radiography, on the other hand, provides a solution for those cases, in particular for hydrogenous materials, owing to the large neutron scattering cross section of hydrogen and uncorrelated dependency of neutron cross section on the atomic number. The majority of neutron imaging experiments at the present time is conducted with static objects mainly due to the limited flux intensity of neutron beamline facilities and sometimes due to the limitations of the detectors. However, some applications require the studies of dynamic phenomena and can now be conducted at several high intensity beamlines such as the recently rebuilt ANTARES beam line at the FRM-II reactor. In this paper we demonstrate the capabilities of time resolved imaging for repetitive processes, where different phases of the process can be imaged simultaneously and...

  19. BNL ATF II beamlines design

    International Nuclear Information System (INIS)

    The Brookhaven National Laboratory. Accelerator Test Facility (BNL ATF) is currently undergoing a major upgrade (ATF-II). Together with a new location and much improved facilities, the ATF will see an upgrade in its major capabilities: electron beam energy and quality and CO2 laser power. The electron beam energy will be increased in stages, first to 100-150 MeV followed by a further increase to 500 MeV. Combined with the planned increase in CO2 laser power (from 1-100 TW), the ATF-II will be a powerful tool for Advanced Accelerator research. A high-brightness electron beam, produced by a photocathode gun, will be accelerated and optionally delivered to multiple beamlines. Besides the energy range (up to a possible 500 MeV in the final stage) the electron beam can be tailored to each experiment with options such as: small transverse beam size (<10 um), short bunch length (<100 fsec) and, combined short and small bunch options. This report gives a detailed overview of the ATFII capabilities and beamlines configuration.

  20. BNL ATF II beamlines design

    Energy Technology Data Exchange (ETDEWEB)

    Fedurin, M. [Brookhaven National Lab. (BNL), Upton, NY (United States); Jing, Y. [Brookhaven National Lab. (BNL), Upton, NY (United States); Stratakis, D. [Brookhaven National Lab. (BNL), Upton, NY (United States); Swinson, C. [Brookhaven National Lab. (BNL), Upton, NY (United States)

    2015-05-03

    The Brookhaven National Laboratory. Accelerator Test Facility (BNL ATF) is currently undergoing a major upgrade (ATF-II). Together with a new location and much improved facilities, the ATF will see an upgrade in its major capabilities: electron beam energy and quality and CO2 laser power. The electron beam energy will be increased in stages, first to 100-150 MeV followed by a further increase to 500 MeV. Combined with the planned increase in CO2 laser power (from 1-100 TW), the ATF-II will be a powerful tool for Advanced Accelerator research. A high-brightness electron beam, produced by a photocathode gun, will be accelerated and optionally delivered to multiple beamlines. Besides the energy range (up to a possible 500 MeV in the final stage) the electron beam can be tailored to each experiment with options such as: small transverse beam size (<10 um), short bunch length (<100 fsec) and, combined short and small bunch options. This report gives a detailed overview of the ATFII capabilities and beamlines configuration.

  1. Chemical Sciences Division annual report 1994

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-06-01

    The division is one of ten LBL research divisions. It is composed of individual research groups organized into 5 scientific areas: chemical physics, inorganic/organometallic chemistry, actinide chemistry, atomic physics, and chemical engineering. Studies include structure and reactivity of critical reaction intermediates, transients and dynamics of elementary chemical reactions, and heterogeneous and homogeneous catalysis. Work for others included studies of superconducting properties of high-{Tc} oxides. In FY 1994, the division neared completion of two end-stations and a beamline for the Advanced Light Source, which will be used for combustion and other studies. This document presents summaries of the studies.

  2. Analysis of forward and inverse problems in chemical dynamics and spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Rabitz, H. [Princeton Univ., NJ (United States)

    1993-12-01

    The overall scope of this research concerns the development and application of forward and inverse analysis tools for problems in chemical dynamics and chemical kinetics. The chemical dynamics work is specifically associated with relating features in potential surfaces and resultant dynamical behavior. The analogous inverse research aims to provide stable algorithms for extracting potential surfaces from laboratory data. In the case of chemical kinetics, the focus is on the development of systematic means to reduce the complexity of chemical kinetic models. Recent progress in these directions is summarized below.

  3. Diagnostic X-Multi-Axis Beamline

    Energy Technology Data Exchange (ETDEWEB)

    Paul, A C

    2000-04-05

    Tomographic reconstruction of explosive events require time resolved multipal lines of sight. Considered here is a four (or eight) line of sight beam layout for a nominal 20 MeV 2000 Ampere 2 microsecond electron beam for generation of x-rays 0.9 to 5 meters from a given point, the ''firing point''. The requirement of a millimeter spatial x-ray source requires that the electron beam be delivered to the converter targets with sub-millimeter precision independent of small variations in beam energy and initial conditions. The 2 usec electron beam pulse allows for four bursts in each line, separated in time by about 500 microseconds. Each burst is divided by a electro-magnetic kicker into four (or eight) pulses, one for each beamline. The arrival time of the four (or eight) beam pulses at the x-ray target can be adjusted by the kicker timing and the sequence that the beams of each burst are switched into the different beamlines. There exists a simple conceptual path from a four beamline to a eight beamline upgrade. The eight line beamline is built up from seven unique types of sub-systems or ''blocks''. The beamline consists of 22 of these functional blocks and contains a total of 455 individual magnets, figure 1. The 22 blocks are inter-connected by a total of 30 straight line inter-block sections (IBS). Beamlines 1-4 are built from 12 blocks with conceptual layout structure shown in figure 2. Beamlines 5-8 are built with an additional 10 blocks with conceptual layout structure shown in figure 3. This beamline can be thought of as looking like a lollipop consisting of a 42 meter long stick leading to a 60 by 70 meter rectangular candy blob consisting of the eight lines of sight. The accelerator providing the electron beam is at the end of the stick and the firing point is at the center of the blob. The design allows for a two stage implementation. Beamlines 1-3 can be installed to provide a tomographic azimuthal resolution of 45

  4. The quantum dynamics of electronically nonadiabatic chemical reactions

    Science.gov (United States)

    Truhlar, Donald G.

    1993-01-01

    Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally

  5. The quantum dynamics of electronically nonadiabatic chemical reactions

    Science.gov (United States)

    Truhlar, Donald G.

    1993-04-01

    Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally

  6. On the study of nonlinear dynamics of complex chemical reaction systems

    Institute of Scientific and Technical Information of China (English)

    XIN; Houwen; HOU; Zhonghuai

    2006-01-01

    With ever-increasing attentions being paid to complex systems such as the life system, soft matter, and nano-systems, theoretical studies of non-equilibrium nonlinear problems involved in chemical dynamics are now of general interest. In this mini-review, we mainly give a brief introduction to some frontier topics in this field, namely, nonlinear state-state dynamics, nonlinear chemical dynamics on complex networks, and nonlinear dynamics in mesoscopic chemical reaction systems. Deep study of these topics will make great contribution to discovering new laws of chemical dynamics, to exploring new control methods of complex chemical processes, to figuring out the very roles of chemical processes in the life system, and to crosslinking the scientific study of chemistry, physics and biology.

  7. Dynamic Adsorptive Removal of Toxic Chemicals for Purification of Water

    Directory of Open Access Journals (Sweden)

    Amit Saxena

    2005-04-01

    Full Text Available To determine the efficiency of carbon column for the removal of toxic chemicals from water, the adsorption of phenol in concentration range from 0.600 glt to 1.475 gll was studied on activecarbon of 80 CTC grade, 12 X 30 BSS particle size, 1280 m2/g surface area, and of coconut shell origin, under dynamic conditions at space velocity from 0.318 min-' to 4.24 min-' at 25 'C. The carbon column of 100 cm length and 2 cm diameter was found to be removing phenol from the aqueous solution of concentration 1.475 gll up to 84 min at 0.678 min-' space velocity at 5.0 ppm phenol breakthrough concentration. However, no phenol was observed in carbon-treated water after 80 min. The service life of carbon column (100 cm lengthX25 cm diameter was assessed through the water purification system developed at the Defence Laboratory, Jodhpur and was determined to be 4.095 days with twoas factor of safety for 10 ppm initial concentration of phenol at 0.678 min-' space velocity (corresponding to water flow rate. Effects of carbon bed length, water flow rate, and the phenol concentration were also studied.

  8. Chaotic Temperatures vs Coefficients of Thermodynamic Activity The Advantage of the Method of Chemical Dynamics

    CERN Document Server

    Zilbergleyt, B

    2002-01-01

    The article compares traditional coefficients of thermodynamic activity as a parameter related to individual chemical species to newly introduced reduced chaotic temperatures as system characteristics, both regarding their usage in thermodynamic simulation of open chemical systems. Logical and mathematical backgrounds of both approaches are discussed. It is shown that usage of reduced chaotic temperatures and the Method of Chemical Dynamics to calculate chemical and phase composition in open chemical systems is much less costly, easier to perform and potentially leads to better precision.

  9. Time-resolved neutron imaging at ANTARES cold neutron beamline

    Science.gov (United States)

    Tremsin, A. S.; Dangendorf, V.; Tittelmeier, K.; Schillinger, B.; Schulz, M.; Lerche, M.; Feller, W. B.

    2015-07-01

    In non-destructive evaluation with X-rays light elements embedded in dense, heavy (or high-Z) matrices show little contrast and their structural details can hardly be revealed. Neutron radiography, on the other hand, provides a solution for those cases, in particular for hydrogenous materials, owing to the large neutron scattering cross section of hydrogen and uncorrelated dependency of neutron cross section on the atomic number. The majority of neutron imaging experiments at the present time is conducted with static objects mainly due to the limited flux intensity of neutron beamline facilities and sometimes due to the limitations of the detectors. However, some applications require the studies of dynamic phenomena and can now be conducted at several high intensity beamlines such as the recently rebuilt ANTARES beam line at the FRM-II reactor. In this paper we demonstrate the capabilities of time resolved imaging for repetitive processes, where different phases of the process can be imaged simultaneously and integrated over multiple cycles. A fast MCP/Timepix neutron counting detector was used to image the water distribution within a model steam engine operating at 10 Hz frequency. Within neutron radiography for the future applications. The neutron spectrum of the ANTARES beamline as well as transmission spectra of a Fe sample were also measured with the Time Of Flight (TOF) technique in combination with a high resolution beam chopper. The energy resolution of our setup was found to be ~ 0.8% at 5 meV and ~ 1.7% at 25 meV. The background level (most likely gammas and epithermal/fast neutrons) of the ANTARES beamline was also measured in our experiments and found to be on the scale of 3% when no filters are installed in the beam. Online supplementary data available from stacks.iop.org/jinst/10/P07008/mmedia. The videos are given as supplementary material linked to the main article.

  10. Beamlines on Indus-1 with special reference to a toroidal grating monochromator based beamline

    International Nuclear Information System (INIS)

    A brief account of the beamlines available on Indus-1 and typical applications is given. A toroidal grating monochromator based beamline is discussed with more details. By performing the design calculations sing ray tracing one can obtain a reasonable idea about the characteristics of the beam with respect to resolution, photon flux and the spot size. In the case of the above mentioned beamline the spot size at the sample will be 2 mm x 0.5 mm and a photon flux of 1012 photons/sec. at 100 mA Indus-1 current. This will help the experimentalists to plan their experiment on Indus-1 toroidal grating monochromator beamline

  11. Molecular Dynamics Simulations of Chemical Reactions for Use in Education

    Science.gov (United States)

    Qian Xie; Tinker, Robert

    2006-01-01

    One of the simulation engines of an open-source program called the Molecular Workbench, which can simulate thermodynamics of chemical reactions, is described. This type of real-time, interactive simulation and visualization of chemical reactions at the atomic scale could help students understand the connections between chemical reaction equations…

  12. Confining continuous manipulations of accelerator beamline optics

    CERN Document Server

    Amstutz, Philipp; Bödewadt, Jörn; Lechner, Christoph; Plath, Tim; Vogt, Mathias

    2016-01-01

    Altering the optics in one section of a linear accelerator beamline will in general cause an alteration of the optics in all downstream sections. In circular accelerators, changing the optical properties of any beamline element will have an impact on the optical functions throughout the whole machine. In many cases, however, it is desirable to change the optics in a certain beamline section without disturbing any other parts of the machine. Such a local optics manipulation can be achieved by adjusting a number of additional corrector magnets that restore the initial optics after the manipulated section. In that case, the effect of the manipulation is confined in the region between the manipulated and the correcting beamline elements. Introducing a manipulation continuously, while the machine is operating, therefore requires continuous correction functions to be applied to the correcting quadrupole magnets. In this paper we present an analytic approach to calculate such continuous correction functions for six ...

  13. Imaging beamline for high energy proton radiography

    Institute of Scientific and Technical Information of China (English)

    WEI Tao; YANG Guo-Jun; LONG Ji-Dong; WANG Shao-Heng; HE Xiao-Zhong

    2012-01-01

    Proton radiography is a new tool for advanced hydrotesting.This article will discuss the basic concept of proton radiography first,especially the magnetic lens system.Then a scenario of 50 GeV imaging beamline will be described in every particular,including the matching section,Zumbro lens system and imaging system.The simulation result shows that the scenario of imaging beamline performs well,and the influence of secondary particles can be neglected.

  14. Crossed molecular beam studies of atmospheric chemical reaction dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Jingsong

    1993-04-01

    The dynamics of several elementary chemical reactions that are important in atmospheric chemistry are investigated. The reactive scattering of ground state chlorine or bromine atoms with ozone molecules and ground state chlorine atoms with nitrogen dioxide molecules is studied using a crossed molecular beams apparatus with a rotatable mass spectrometer detector. The Cl + O{sub 3} {yields} ClO + O{sub 2} reaction has been studied at four collision energies ranging from 6 kcal/mole to 32 kcal/mole. The derived product center-of-mass angular and translational energy distributions show that the reaction has a direct reaction mechanism and that there is a strong repulsion on the exit channel. The ClO product is sideways and forward scattered with respect to the Cl atom, and the translational energy release is large. The Cl atom is most likely to attack the terminal oxygen atom of the ozone molecule. The Br + O{sub 3} {yields} ClO + O{sub 2} reaction has been studied at five collision energies ranging from 5 kcal/mole to 26 kcal/mole. The derived product center-of-mass angular and translational energy distributions are quite similar to those in the Cl + O{sub 3} reaction. The Br + O{sub 3} reaction has a direct reaction mechanism similar to that of the Cl + O{sub 3} reaction. The electronic structure of the ozone molecule seems to play the central role in determining the reaction mechanism in atomic radical reactions with the ozone molecule. The Cl + NO{sub 2} {yields} ClO + NO reaction has been studied at three collision energies ranging from 10.6 kcal/mole to 22.4 kcal/mole. The center-of-mass angular distribution has some forward-backward symmetry, and the product translational energy release is quite large. The reaction proceeds through a short-lived complex whose lifetime is less than one rotational period. The experimental results seem to show that the Cl atom mainly attacks the oxygen atom instead of the nitrogen atom of the NO{sub 2} molecule.

  15. Modeling of X-ray beamlines and devices

    International Nuclear Information System (INIS)

    X-ray beamlines on synchrotron sources are similar in size and complexity to beamlines at state-of-the-art neutron sources. The design principles, tools, and optimization strategies for synchrotron beamlines are also similar to those of neutron beamlines. The authors describe existing design tools for modeling synchrotron radiation beamlines and describe how these tools have evolved over the last two decades. The development of increasingly powerful modeling tools has been driven by the escalating cost and sophistication of state-of-the-art beamlines and by a world-wide race to exploit advanced synchrotron radiation sources

  16. Dynamical Interpretation of Chemical Freeze-Out Parameters

    CERN Document Server

    Toneev, V D; Nikonov, E G; Redlich, Krzysztof

    1999-01-01

    It is shown that the condition for chemical freeze-out, average energy per hadron approximately 1 GeV, selects the softest point of the equation of state, namely the point where the pressure divided by the energy density has a minimum. The sensitivity to the equation of state used is discussed. The previously proposed mixed phase model, which is consistent with lattice QCD data naturally leads to the chemical freeze-out condition.

  17. Prevalence and Mechanisms of Dynamic Chemical Defenses in Tropical Sponges

    OpenAIRE

    Rohde, Sven; Nietzer, Samuel; Schupp, Peter J

    2015-01-01

    Sponges and other sessile invertebrates are lacking behavioural escape or defense mechanisms and rely therefore on morphological or chemical defenses. Studies from terrestrial systems and marine algae demonstrated facultative defenses like induction and activation to be common, suggesting that sessile marine organisms also evolved mechanisms to increase the efficiency of their chemical defense. However, inducible defenses in sponges have not been investigated so far and studies on activated d...

  18. Correlation between dynamic wetting behavior and chemical components of thermally modified wood

    International Nuclear Information System (INIS)

    Highlights: • We studied the dynamic wetting behavior of thermally modified wood by wetting models. • We found lower wetting speed of water droplets on thermally modified wood surface. • Dynamic wetting behavior and surface chemical components show a strong correlation. - Abstract: In order to investigate the dynamic wetting behavior of thermally modified wood, Cathay poplar (Populus cathayana Rehd.) and Scots pine (Pinus sylvestris L.) samples were thermally modified in an oven at 160, 180, 200, 220 or 240 °C for 4 h in this study. The dynamic contact angles and droplet volumes of water droplets on modified and unmodified wood surfaces were measured by sessile drop method, and their changing rates (expression index: K value and wetting slope) calculated by wetting models were illustrated for mapping the dynamic wetting process. The surface chemical components were also measured by X-ray photoelectron spectroscopy analysis (XPS), thus the relationship between dynamic wetting behavior and chemical components of thermally modified wood were determined. The results indicated that thermal modification was capable of decreasing the dynamic wettability of wood, expressed in lowing spread and penetration speed of water droplets on wood surfaces. This change was more obvious with the increased heating temperature. The K values varied linearly with the chemical components parameter (mass loss, O/C ratio, and C1/C2 ratio), indicating a strong correlation between dynamic wetting behavior and chemical components of thermally modified wood

  19. National synchrotron light source user's manual: Guide to the VUV and x-ray beamlines: Third edition

    International Nuclear Information System (INIS)

    This report contains information on the following topics: A Word on the Writing of Beamline Descriptions; Beamline Equipment Utilization for General Users; the Vacuum Ultraviolet (VUV) Storage Ring and Beamlines; VUV Beamline Descriptions--An Explanation; VUV Beamline Descriptions; X-Ray Storage Ring and Beamlines; X-Ray Beamline Descriptions--An Explanation; and X-Ray Beamline Descriptions

  20. Commissioning experiences of hard x-ray beamline (B-12) on Indus-2 for high-resolution powder diffraction

    International Nuclear Information System (INIS)

    We report initial commissioning of a part of the beamline (B-12) on high-resolution x-ray powder diffraction. The commissioning consists of synchrotron radiation based beam diagnostics; integrating and testing of beamline components, alignment of double crystal monochromator (DCM) and evacuation of the beamline. First, synchrotron radiation (SR) based beam diagnostics was done. We have measured parameters like beam height and angle of emission of electron bunch, SR beam divergence and number of photons per second in white as well as monochromatic SR beam. These parameters are desirable for proper and efficient installation of the beamlines. Although, some theoretical values of the parameters are available from the beam dynamics studies, we find that there are some quantitative variations in the values that are actually measured. (author)

  1. RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

    OpenAIRE

    Allen, Joshua W.; Green, William H; Suleimanov, Yu. V.

    2013-01-01

    We present RPMDrate, a computer program for the calculation of gas phase bimolecular reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The RPMD rate coefficient is calculated using the Bennett–Chandler method as a product of a static (centroid density quantum transition state theory (QTST) rate) and a dynamic (ring polymer transmission coefficient) factor. The computational procedure is general and can be used to treat bimolecular polyatomic reactions of any ...

  2. PARTICLE PRODUCTION IN THE MICE BEAMLINE

    CERN Document Server

    Coney, L; Karadzhov, Y

    2010-01-01

    The Muon Ionization Cooling Experiment (MICE) is being built at the Rutherford Appleton Laboratory (RAL) to test ionization cooling of a muon beam. Successful demonstration of cooling is a necessary step along the path toward creating future high intensity muon beams in either a Neutrino Factory or Muon Collider. Production of particles in the MICE beamline begins with a titanium target dipping into the ISIS proton beam. The resulting pions are captured, momentum-selected, and fed into a 5T superconducting decay solenoid which contains the pions and their decay muons. Another dipole then selects the final particles for propagation through the rest of the MICE beamline. Within the last year, the MICE target has been redesigned, rebuilt, and has begun operating in ISIS. The decay solenoid has also become operational, dramatically increasing the number of particles in the MICE beamline. In parallel, particle identification detectors have also been installed and commissioned. In this paper, the commissioning of t...

  3. Chemical Kinetics, Heat Transfer, and Sensor Dynamics Revisited in a Simple Experiment

    Science.gov (United States)

    Sad, Maria E.; Sad, Mario R.; Castro, Alberto A.; Garetto, Teresita F.

    2008-01-01

    A simple experiment about thermal effects in chemical reactors is described, which can be used to illustrate chemical reactor models, the determination and validation of their parameters, and some simple principles of heat transfer and sensor dynamics. It is based in the exothermic reaction between aqueous solutions of sodium thiosulfate and…

  4. Crossed Molecular Beam Studies and Dynamics of Decomposition of Chemically Activated Radicals

    Science.gov (United States)

    Lee, Y. T.

    1973-09-01

    The power of the crossed molecular beams method in the investigation of the dynamics of chemical reactions lies mainly in the direct observation of the consequences of single collisions of well controlled reactant molecules. The primary experimental observations which provide information on reaction dynamics are the measurements of angular and velocity distributions of reaction products.

  5. Differential diagnosis of adrenal masses by chemical shift and dynamic gadolinium enhanced MR imaging

    International Nuclear Information System (INIS)

    Chemical shift MRI is widely used for identifying adenomas, but it is not a perfect method. We determined whether combined dynamic MRI methods can lead to improved diagnostic accuracy. Fifty-seven adrenal masses were examined by chemical shift and dynamic MR imaging using 2 MR systems. The masses included 38 adenomas and 19 non-adenomas. In chemical shift MRI studies, the signal intensity index (SI) was calculated, and the lesions classified into 5 types in the dynamic MRI studies. Of the 38 adenomas studied, 37 had an SI greater than 0. In the dynamic MRI, 34 of 38 adenomas showed a benign pattern (type 1). If the SI for the adenomas in the chemical shift MRI was considered to be greater than 0, the positive predictive value was 0.9, and the negative predictive value was 0.94 and κ=0.79. If type 1 was considered to indicate adenomas in the dynamic MRI, the corresponding values were 0.94, 0.81 and κ=0.77 respectively. The results obtained when the 2 methods were combined were 1, 0.95 and κ=0.96 respectively. The chemical shift MRI was found to be useful for identifying adenomas in most cases. If the adrenal mass had a low SI (0< SI<5), dynamic MRI was also found to be helpful for making a differential diagnosis. (author)

  6. The Chemical and Dynamical Evolution of Isolated Dwarf Galaxies

    OpenAIRE

    Pilkington, K.; Gibson, B. K.; Calura, F; Stinson, G.S.; Brook, C. B.; Brooks, A.

    2011-01-01

    Using a suite of simulations (Governato et al. 2010) which successfully produce bulgeless (dwarf) disk galaxies, we provide an analysis of their associated cold interstellar media (ISM) and stellar chemical abundance patterns. A preliminary comparison with observations is undertaken, in order to assess whether the properties of the cold gas and chemistry of the stellar components are recovered successfully. To this end, we have extracted the radial and vertical gas density profiles, neutral h...

  7. BEST - beamline for education and scientific training - a new VUV beamline at BESSY II

    International Nuclear Information System (INIS)

    A high-resolution 5 m normal-incidence-monochromator beamline behind the dipole DIP 03-1B at BESSY II is described. It covers the energy range of 3-40 eV. The beamline is designed for high-resolution photoelectron spectroscopy utilizing a Scienta SES-2002 electron analyzer, which is permanently placed as an endstation at the beamline. A high precision manipulator on a closed-cycle He cryostat allows angle-resolved measurements over 2p steradian below 10 K. For BEST it is planned to introduce and qualify continuously students and young scientists into the fascinating possibilities of synchrotron radiation research. Optical design of the beamline and preliminary performance results are discussed

  8. RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

    KAUST Repository

    Suleimanov, Yu.V.

    2013-03-01

    We present RPMDrate, a computer program for the calculation of gas phase bimolecular reaction rate coefficients using the ring polymer molecular dynamics (RPMD) method. The RPMD rate coefficient is calculated using the Bennett-Chandler method as a product of a static (centroid density quantum transition state theory (QTST) rate) and a dynamic (ring polymer transmission coefficient) factor. The computational procedure is general and can be used to treat bimolecular polyatomic reactions of any complexity in their full dimensionality. The program has been tested for the H+H2, H+CH 4, OH+CH4 and H+C2H6 reactions. © 2012 Elsevier B.V. All rights reserved.

  9. Time-resolved neutron imaging at ANTARES cold neutron beamline

    International Nuclear Information System (INIS)

    In non-destructive evaluation with X-rays light elements embedded in dense, heavy (or high-Z) matrices show little contrast and their structural details can hardly be revealed. Neutron radiography, on the other hand, provides a solution for those cases, in particular for hydrogenous materials, owing to the large neutron scattering cross section of hydrogen and uncorrelated dependency of neutron cross section on the atomic number. The majority of neutron imaging experiments at the present time is conducted with static objects mainly due to the limited flux intensity of neutron beamline facilities and sometimes due to the limitations of the detectors. However, some applications require the studies of dynamic phenomena and can now be conducted at several high intensity beamlines such as the recently rebuilt ANTARES beam line at the FRM-II reactor. In this paper we demonstrate the capabilities of time resolved imaging for repetitive processes, where different phases of the process can be imaged simultaneously and integrated over multiple cycles. A fast MCP/Timepix neutron counting detector was used to image the water distribution within a model steam engine operating at 10 Hz frequency. Within <10 minutes integration the amount of water was measured as a function of cycle time with a sub-mm spatial resolution, thereby demonstrating the capabilities of time-resolved neutron radiography for the future applications. The neutron spectrum of the ANTARES beamline as well as transmission spectra of a Fe sample were also measured with the Time Of Flight (TOF) technique in combination with a high resolution beam chopper. The energy resolution of our setup was found to be ∼ 0.8% at 5 meV and ∼ 1.7% at 25 meV. The background level (most likely gammas and epithermal/fast neutrons) of the ANTARES beamline was also measured in our experiments and found to be on the scale of 3% when no filters are installed in the beam. Online supplementary data available from stacks

  10. Basic design of beamline and polarization control

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    The basic concept of synchrotron radiation beamlines for vacuum ultraviolet and X-ray experiments has been introduced to beginning users and designers of beamlines. The beamline defined here is composed of a front end,pre-mirrors, and a monochromator with refocusing mirrors, which are connected by beam pipes, providing monochromatic light for the experiments. Firstly, time characteristics of the synchrotron radiation are briefly reviewed.Secondly, the basic technology is introduced as the fundamental knowledge required to both users and designers. The topics are photoabsorption by air and solids, front ends and beam pipes, mirrors, monochromators, and filters. Thirdly,the design consideration is described mainly for the designers. The topics are design principle, principle of ray tracing,optical machinery and control, and vacuum. Fourthly, polarization control is considered. The topics are polarizers,polarization diagnosis of beamline, and circularly-polarized light generation. Finally, a brief summary is given introducing some references for further knowledge of the users and the designers.

  11. Beamline for schools beam line training day

    CERN Multimedia

    Photo Service, CERN

    2014-01-01

    The first two teams to participate in CERN's Beamline for Schools project spent their second day at CERN learning the basics of beam physics, and visiting their experimental setup at the T9 beam line in CERN's East Hall on the Meyrin site.

  12. Dynamics of the chemical composition of rainwater throughout Hurricane Irene

    Directory of Open Access Journals (Sweden)

    K. M. Mullaugh

    2013-03-01

    Full Text Available Sequential sampling of rainwater from Hurricane Irene was carried out in Wilmington, NC, USA on 26 and 27 August 2011. Eleven samples were analyzed for pH, major ions (Cl−, NO3−, SO42−, Na+, K+, Mg2+, Ca2+, NH4+, dissolved organic carbon (DOC and hydrogen peroxide (H2O2. Hurricane Irene contributed 16% of the total rainwater and 18% of the total chloride wet deposition received in Wilmington NC during all of 2011. This work highlights the main physical factors influencing the chemical composition of tropical storm rainwater: wind speed, wind direction, back trajectory and vertical mixing, time of day and total rain volume. Samples collected early in the storm, when winds blew out of the east, contained dissolved components indicative of marine sources (salts from sea spray and low DOC. The sea-salt components in the samples had two maxima in concentration during the storm the first of which occurred before the volume of rain had sufficiently washed out sea salt from the atmosphere and the second when back trajectories showed large volumes of marine surface air were lifted. As the storm progressed and winds shifted to a westerly direction, the chemical composition of the rainwater became characteristic of terrestrial storms (high DOC and NH4+ and low sea salt. This work demonstrates that tropical storms are not only responsible for significant wet deposition of marine components to land, but terrestrial components can also become entrained in rainwater, which can then be delivered to coastal waters via wet deposition. This study also underscores why analysis of one composite sample can lead to an incomplete interpretation of the factors that influence the chemically divergent analytes in rainwater during extreme weather events.

  13. EPICS and its role in data acquisition and beamline control

    International Nuclear Information System (INIS)

    Beamline-control and data-acquisition software based on EPICS (a tool kit for building distributed control systems) has been running on many Advanced Photon Source beamlines for several years. EPICS itself, the collaborative software-development effort surrounding it, and EPICS-based beamline software have been described previously in general terms. This talk will review and update that material, focusing on the role EPICS core software plays in beamline applications and on the effects of a few defining characteristics of EPICS on the beamline software we have developed with it

  14. The planned photon diagnostics beamlines at the Advanced Photon Source

    International Nuclear Information System (INIS)

    We present the planned photon diagnostics beamlines at the Advanced Photon Source. The photon diagnostics beamlines of the storage ring include two bending magnet sources and a dedicated diagnostic undulator. The bending magnet lines will employ the conventional UV/visible imaging techniques (resolution σ congruent 10 μm) and the x-ray pinhole camera (resolution σ congruent 15 μm) for the measurement of the positron beam-size (design value: σ congruent 100 μm). The opening angle of die undulator radiation will be around σ congruent 3 μrad for its first hamionic (23.2--25.8 keV), and σ congruent=1.7 μrad for its third harmonic (70--72 keV), providing a good resolution for measuring the positron beam divergence size (design values: σ congruent 9 μrad for 10% vertical coupling and 3 μrad for 1% coupling). The undulator and its x-ray, optics are specifically optimized for full emittance measurement of the positron beam. A major developmental effort will be in the area of detecting very fast phenomena (nanosecond and sub-nanosecond) in particle dynamics

  15. Capabilities of the Extreme Conditions Beamline at PETRA III, DESY

    Science.gov (United States)

    Liermann, Hanns-Peter; Konôpková, Zuzana; Morgenroth, Wolfgang; Rothkirch, Andre; Wittich, Eugen; Delitz, Jan-Torben; Ehnes, Anita

    2013-06-01

    At the end of 2010 the Extreme Conditions Beamline (ECB) at PETRA III received first beam and entered the commissioning phase. Since 2012 we are offering beamtime to general users to conduct a variety of different experiments such as powder and single diffraction in the laser/resistive heated and cryogenically cooled Diamond Anvil Cell (DAC). Particularly attractive has been our ability to conducted diffraction experiments at high energies of 60 and 77 keV for pair distribution function (PDF) studies as well as possibility to preform time resolved powder diffraction experiments at 26 and 43 keV with a maximum time resolution of 15 Hz. Within we present some of the current capabilities of the beamline as well as future plans to promote single crystal diffraction at high pressures and temperatures using both monochromatic and pink beam. Finally, we emphasis the present and future time resolved capabilities to conduct powder and single crystal diffraction experiments under dynamic compression and heating conditions in the DAC. Part of this project was funded by the ``Bundesministerium fuer Bildung und Forschung'' under contracts 05KS7RF1 and 05K10RFA ``Verbundprojekt: Messeinrichtungen fuer die Material- und Strukturforschung an PETRA III, 2: Laserheizung for ``ECB''.

  16. Indus-2 beamline personal safety interlocks system

    International Nuclear Information System (INIS)

    Indus-2 is a 2.5 GeV, 300 mA synchrotron radiation source and is currently operating at 2 GeV and 100 mA in the round the clock shift. Two sources of ionizing radiation at Indus-2 can pose a hazard if not properly dealt with are, Bremsstrahlung radiation and synchrotron radiation. The former is mostly generated from collision of electrons with gas molecules and consists of very high energy radiation. A hutch is a structure that houses the beamline and other experimental equipment /apparatus, which is designed to prevent personnel access to areas where there is a potential for the synchrotron beam to generate high levels of ionizing radiation. Hutches are designed to reduce the direct and scattered beam dose rates to acceptably low levels outside. Personal Safety Interlock System (PSIS) is introduced to protect people from accidental exposure to high radiation when the beamlines are in use. PSIS ensures that (1) synchrotron radiation can be allowed to enter an experimental hutch only when no one is present in the hutch and all the doors of the hutch are properly closed; (2) in case of a person entering a hutch during operation, the radiation is stopped by closing the safety shutter and (3) when radiation level in the occupied area near the beamline exceeds the permissible level, it is brought down by closing the safety shutter. The PSIS system is linked with main front-end control system of each beamline. PSIS system consist of relay modules, timers, search and scram buttons, status display panels, door limit switches with latching mechanism and audio-visual alarms. This paper describes, in detail, the design and interlock scheme of a fail-safe and reliable Personal Safety Interlock System implemented at Indus-2 beamlines. (author)

  17. Dynamic model for selective metabolic activation in chemical carcinogenesis

    Energy Technology Data Exchange (ETDEWEB)

    Selkirk, J.K.; MacLeod, M.C.

    1980-01-01

    Theoretical calculations predict the relative ease of formation of carbonium ions from 7,8-dihydro-7,8-dihydroxybenzo(a)pyrene-9,10-oxide or from either of the 2 symmetrical bay regions of B(e)P, and suggest their attraction to cellular nucleophiles. When both isomers were metabolized by hamster embryo fibroblasts (HEF) and the products analyzed, the results showed that the probable reason for benzo(e)pyrene's lack of carcinogenicity was its metabolic preference to attack the molecule away from the bay-region area. Particularly striking was the absence of any evidence for the formation of a significant amount of B(e)P-9,10-dihydrodiol. This suggests a metabolic basis for the relative lack of carcinogenic and mutagenic activity of B(e)P. The reason for this is not clear but may be due to physical or chemical factors such as membrane solubility or stereochemical requirements of the active site of the enzyme. The bay-region theory of PAH carcinogenesis predicts that carbonium ion formation from 9,10-dihydro-9,10-dihydroxybenzo(e)pyrene-11, 12-oxide, if formed, would be energetically favorable. Thus, the inability of HEF and microcomes to form B(e)P-9,10-dihydrodiol, the precursor of its potentially highly reactive diol-epoxide, would explain the relative inertness of B(e)P in several biological systems. As the subtle biochemical interactions of the various carcinogen intermediates become clarified, it becomes apparent that susceptibility and resistance to malignant transformation are based on a complex set of both chemical and physical parameters. It is becoming clear that metabolism kinetics, membrane interaction, and the role of nuclear metabolism help dictate the passage of the carcinogen and its reactive intermediates into and through the metabolic machinery of the cell. (ERB)

  18. Correlation of chemical shifts predicted by molecular dynamics simulations for partially disordered proteins

    International Nuclear Information System (INIS)

    There has been a longstanding interest in being able to accurately predict NMR chemical shifts from structural data. Recent studies have focused on using molecular dynamics (MD) simulation data as input for improved prediction. Here we examine the accuracy of chemical shift prediction for intein systems, which have regions of intrinsic disorder. We find that using MD simulation data as input for chemical shift prediction does not consistently improve prediction accuracy over use of a static X-ray crystal structure. This appears to result from the complex conformational ensemble of the disordered protein segments. We show that using accelerated molecular dynamics (aMD) simulations improves chemical shift prediction, suggesting that methods which better sample the conformational ensemble like aMD are more appropriate tools for use in chemical shift prediction for proteins with disordered regions. Moreover, our study suggests that data accurately reflecting protein dynamics must be used as input for chemical shift prediction in order to correctly predict chemical shifts in systems with disorder

  19. Dynamical resonance in F+H2 chemical reaction and rotational excitation effect

    Institute of Scientific and Technical Information of China (English)

    YANG XueMing; XIE DaiQian; ZHANG DongHui

    2007-01-01

    Reaction resonance is a frontier topic in chemical dynamics research, and it is also essential to the understanding of mechanisms of elementary chemical reactions. This short article describes an important development in the frontier of research. Experimental evidence of reaction resonance has been detected in a full quantum state resolved reactive scattering study of the F+H2 reaction. Highly accurate full quantum scattering theoretical modeling shows that the reaction resonance is caused by two Feshbach resonance states. Further studies show that quantum interference is present between the two resonance states for the forward scattering product. This study is a significant step forward in our understanding of chemical reaction resonance in the benchmark F+H2 system. Further experimental studies on the effect of H2 rotational excitation on dynamical resonance have been carried out. Dynamical resonance in the F+H2 (j = 1) reaction has also been observed.

  20. Dynamic processes of conceptual change: Analysis of constructing mental models of chemical equilibrium

    Science.gov (United States)

    Chiu, Mei-Hung; Chou, Chin-Cheng; Liu, Chia-Ju

    2002-10-01

    The purpose of this study was to investigate students' mental models of chemical equilibrium using dynamic science assessments. Research in chemical education has shown that students at various levels have misconceptions about chemical equilibrium. According to Chi's theory of conceptual change, the concept of chemical equilibrium has constraint-based features (e.g., random, simultaneous, uniform activities) that might prevent students from deeply understanding the nature of the concept of chemical equilibrium. In this study, we examined how students learned and constructed their mental models of chemical equilibrium in a cognitive apprenticeship context. Thirty 10th-grade students participated in the study: 10 in a control group and 20 in a treatment group. Both groups were presented with a series of hands-on chemical experiments. The students in the treatment group were instructed based on the main features of cognitive apprenticeship (CA), such as coaching, modeling, scaffolding, articulation, reflection, and exploration. However, the students in the control group (non-CA group) learned from the tutor without explicit CA support. The results revealed that the CA group significantly outperformed the non-CA group. The students in the CA group were capable of constructing the mental models of chemical equilibrium - including dynamic, random activities of molecules and interactions between molecules in the microworld - whereas the students in the non-CA group failed to construct similar correct mental models of chemical equilibrium. The study focuses on the process of constructing mental models, on dynamic changes, and on the actions of students (such as self-monitoring/self-correction) who are learning the concept of chemical equilibrium. Also, we discuss the implications for science education.

  1. Dynamical and chemical evolution of the thin disc

    CERN Document Server

    Just, Andreas

    2015-01-01

    Our detailed analytic local disc model (JJ-model) quantifies the interrelation between kinematic properties (e.g. velocity dispersions and asymmetric drift), spatial parameters (scale-lengths and vertical density profiles), and properties of stellar sub-populations (age and abundance distributions). Any consistent radial extension of the disc evolution model should predict specific features in the different distribution functions and in their correlations. Large spectroscopic surveys (SEGUE, RAVE, APOGEE, Gaia-ESO) allow significant constraints on the long-term evolution of the thin disc. We discuss the qualitative difference of correlations (like the alpha-enhancement as function of metallicity) and distribution functions (e.g. in [Mg/H] or [Fe/H]) for the construction of a disc model. In the framework of the JJ-model we build a local chemical enrichment model and show that significant vertical gradients for main sequence and red clump stars are expected in the thin disc. A Jeans analysis of the asymmetric d...

  2. Dynamical and chemical properties of the "starless" core L1014

    CERN Document Server

    Crapsi, A; De Vries, C H; Huard, T L; Jørgensen, J K; Kauffmann, J; Lee, C W; Lee, J E; Myers, P C; Ridge, N A; Shirley, Y L; Young, C H

    2005-01-01

    Spitzer Space Telescope observations of a point-like source, L1014-IRS, close to the dust peak of the low-mass dense core L1014 have questioned its starless nature. The presence of an object with colors expected for an embedded protostar makes L1014-IRS the lowest luminosity isolated protostar known, and an ideal target with which to test star formation theories at the low mass end. In order to study its molecular content and to search for the presence of a molecular outflow, we mapped L1014 in at least one transition of 12CO, N2H+, HCO+, CS and of their isotopologues 13CO, C18O, C17O, N2D+ and H13CO+, using the FCRAO, the IRAM 30 meter and the CSO. The data show physical and chemical properties in L1014 typical of the less evolved starless cores: i.e. H2 central density of a few 10^5 molecules cm^-3, estimated mass of ~2M_sun, CO integrated depletion factor less than 10, N(N2H+)~6*10^12 cm^-2, N(N2D+)/N(N2H+) equal to 10% and relatively broad N2H+(1--0) lines (0.35 km/s). Infall signatures and significant ve...

  3. Molecular dynamics of immiscible fluids in chemically patterned nanochannels

    Science.gov (United States)

    Cieplak, Marek; Banavar, Jayanth R.

    2008-03-01

    Molecular dynamics simulations of chain molecules are used to elucidate physical phenomena involved in flows of dense immiscible fluids in nanochannels. We first consider a force driven flow in which the channel walls are homogeneous and wetting to one fluid and nonwetting to the other fluid. The coating of the walls by the wetting fluid provides a fluctuating surface that confines the flow of the nonwetting fluid. The resulting dissipation yields stationary Poiseuille-like flows in contrast to the accelerating nature of flow in the absence of the coating. We then consider walls consisting of patches whose wetting preferences to a fluid alternate along the walls. In the resulting flow, the immiscible components exhibit periodic structures in their velocity fields such that the crests are located at the wettability steps in contrast to the behavior of a single fluid for which the crest occurs in the wetting region. We demonstrate that for a single fluid, the modulated velocity field scales with the size of the chain molecules.

  4. Phase synchronization of bursting neural networks with electrical and delayed dynamic chemical couplings

    Science.gov (United States)

    Megam Ngouonkadi, Elie B.; Nono, Martial Kabong; Tamba, Victor Kamdoum; Fotsin, Hilaire B.

    2015-11-01

    Diffusive electrical connections in neuronal networks are instantaneous, while excitatory or inhibitory couplings through chemical synapses contain a transmission time-delay. Moreover, chemical synapses are nonlinear dynamical systems whose behavior can be described by nonlinear differential equations. In this work, neuronal networks with diffusive electrical couplings and time-delayed dynamic chemical couplings are considered. We investigate the effects of distributed time delays on phase synchronization of bursting neurons. We observe that in both excitatory and Inhibitory chemical connections, the phase synchronization might be enhanced when time-delay is taken into account. This distributed time delay can induce a variety of phase-coherent dynamical behaviors. We also study the collective dynamics of network of bursting neurons. The network model presents the so-called Small-World property, encompassing neurons whose dynamics have two time scales (fast and slow time scales). The neuron parameters in such Small-World network, are supposed to be slightly different such that, there may be synchronization of the bursting (slow) activity if the coupling strengths are large enough. Bounds for the critical coupling strengths to obtain burst synchronization in terms of the network structure are given. Our studies show that the network synchronizability is improved, as its heterogeneity is reduced. The roles of synaptic parameters, more precisely those of the coupling strengths and the network size are also investigated.

  5. Design and performance of the UNICAT insertion device beamline at the APS

    International Nuclear Information System (INIS)

    The UNICAT collaboration at the APS has constructed an insertion device beamline facility to support fundamental research in advanced materials and condensed matter physics. The primary research techniques used by UNICAT members include structural crystallography, diffuse x-ray scattering, magnetic x-ray scattering, ultra-small-angle x-ray scattering, micro-beam scattering, inelastic x-ray scattering and spectroscopy, surface and interface scattering, coherent x-ray diffraction, and time-resolved techniques. To support these advanced x-ray techniques for a diverse scientific community, we chose a liquid-nitrogen cooled Si (111) double crystal monochromator, and a pair of coated, striped mirrors. Important parameters considered in the design of the beamline are x-ray flux, energy range and bandwidth, source demagnification, and harmonic contamination. The APS type A undulator is used to produce high-brilliance X-rays between 4 and 40 KeV. We achieve sagittal focusing by dynamically bending the monochromator second crystal, and meridional focusing by cylindrically bending one of the flat mirrors. The resulting x-ray beam delivered to the experimental stations can be focused, unfocused, or collimated. The overall design of this beamline layout and the major beamline components are described, and its performance is discussed with respect to impact on the scientific programs proposed for the facility

  6. 1993 CAT workshop on beamline optical designs

    International Nuclear Information System (INIS)

    An Advanced Photon Source (APS) Collaborative Access Team (CAT) Workshop on Beamline Optical Designs was held at Argonne National Laboratory on July 26--27, 1993. The goal of this workshop was to bring together experts from various synchrotron sources to provide status reports on crystal, reflecting, and polarizing optics as a baseline for discussions of issues facing optical designers for CAT beamlines at the APS. Speakers from the European Synchrotron Radiation Facility (ESRF), the University of Chicago, the National Synchrotron Light Source, and the University of Manchester (England) described single- and double-crystal monochromators, mirrors, glass capillaries, and polarizing optics. Following these presentations, the 90 participants divided into three working groups: Crystal Optics Design, Reflecting Optics, and Optics for Polarization Studies. This volume contains copies of the presentation materials from all speakers, summaries of the three working groups, and a ''catalog'' of various monochromator designs

  7. 1993 CAT workshop on beamline optical designs

    Energy Technology Data Exchange (ETDEWEB)

    1993-11-01

    An Advanced Photon Source (APS) Collaborative Access Team (CAT) Workshop on Beamline Optical Designs was held at Argonne National Laboratory on July 26--27, 1993. The goal of this workshop was to bring together experts from various synchrotron sources to provide status reports on crystal, reflecting, and polarizing optics as a baseline for discussions of issues facing optical designers for CAT beamlines at the APS. Speakers from the European Synchrotron Radiation Facility (ESRF), the University of Chicago, the National Synchrotron Light Source, and the University of Manchester (England) described single- and double-crystal monochromators, mirrors, glass capillaries, and polarizing optics. Following these presentations, the 90 participants divided into three working groups: Crystal Optics Design, Reflecting Optics, and Optics for Polarization Studies. This volume contains copies of the presentation materials from all speakers, summaries of the three working groups, and a ``catalog`` of various monochromator designs.

  8. The beamline SINBAD at DAΦNE

    International Nuclear Information System (INIS)

    SINBAD, the first beamline in Italy designed to work in the far- and mid-infrared region, is being installed on DAΦNE storage ring, the new Φ-factory at 'Laboratori Nazionali di Frascati'. DAΦNE, first injected in September 1997, will work at 0.51 GeV with a beam current in the range 2-5 A. The infrared synchrotron radiation extracted from a bending magnet is expected to be more brilliant than a black body at 2000 K up to three orders of magnitude in the wavelength range 10-1000μm. The optical layout of SINBAD, fully designed by ray tracing simulation, includes six mirror placed in a 18 m long beamline. The infrared radiation is first focused on a wedged diamond window and then re-focused on the entrance of a Michelson interferometer. Diffraction effects and mirror roughness, as well as optical aberrations, have been evaluated

  9. Depolarization in the ILC Linac-To-Ring Positron beamline

    Energy Technology Data Exchange (ETDEWEB)

    Kovalenko, Valentyn; Ushakov, Andriy [Hamburg Univ. (Germany). 2. Inst. fuer Theoretische Physik; Moortgat-Pick, Gudrid [Hamburg Univ. (Germany). 2. Inst. fuer Theoretische Physik; Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Riemann, Sabine [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany)

    2012-02-15

    To achieve the physics goals of future Linear Colliders, it is important that electron and positron beams are polarized. The positron source planned for the International Linear Collider (ILC) is based on a helical undulator system and can deliver a polarised beam with vertical stroke Pe{sup +} vertical stroke {>=} 60%. To ensure that no significant polarization is lost during the transport of the electron and positron beams from the source to the interaction region, spin tracking has to be included in all transport elements which can contribute to a loss of polarization. These are the positron source, the damping ring, the spin rotators, the main linac and the beam delivery system. In particular, the dynamics of the polarized positron beam is required to be investigated. The results of positron spin tracking and depolarization study at the Positron-Linac-To-Ring (PLTR) beamline are presented. (orig.)

  10. How good can our beamlines be?

    International Nuclear Information System (INIS)

    A repetitive measurement of the same diffraction image allows to judge the performance of a data collection facility. The accuracy of X-ray diffraction data depends on the properties of the crystalline sample and on the performance of the data-collection facility (synchrotron beamline elements, goniostat, detector etc.). However, it is difficult to evaluate the level of performance of the experimental setup from the quality of data sets collected in rotation mode, as various crystal properties such as mosaicity, non-uniformity and radiation damage affect the measured intensities. A multiple-image experiment, in which several analogous diffraction frames are recorded consecutively at the same crystal orientation, allows minimization of the influence of the sample properties. A series of 100 diffraction images of a thaumatin crystal were measured on the SBC beamline 19BM at the APS (Argonne National Laboratory). The obtained data were analyzed in the context of the performance of the data-collection facility. An objective way to estimate the uncertainties of individual reflections was achieved by analyzing the behavior of reflection intensities in the series of analogous diffraction images. The multiple-image experiment is found to be a simple and adequate method to decompose the random errors from the systematic errors in the data, which helps in judging the performance of a data-collection facility. In particular, displaying the intensity as a function of the frame number allows evaluation of the stability of the beam, the beamline elements and the detector with minimal influence of the crystal properties. Such an experiment permits evaluation of the highest possible data quality potentially achievable at the particular beamline

  11. Muon Colliders: the Ultimate Neutrino Beamlines

    International Nuclear Information System (INIS)

    It is shown that muon decays in straight sections of muon collider rings will naturally produce highly collimated neutrino beams that can be several orders of magnitude stronger than the beams at existing accelerators. We discuss possible experimental setups and give a very brief overview of the physics potential from such beamlines. Formulae are given for the neutrino event rates at both short and long baseline neutrino experiments in these beams

  12. A comparative study of the spectra recorded at RRCAT synchrotron BL-8 dispersive EXAFS beamline with other beamlines

    Indian Academy of Sciences (India)

    Abhijeet Gaur; B D Shrivastava; S N Jha; D Bhattacharyya; A Poswal

    2013-01-01

    The aim of the present work is to make a comparative study of the EXAFS spectra recorded at the BL-8 dispersive EXAFS beamline at 2 GeV Indus-2 synchrotron source at RRCAT, Indore (India) with those recorded at other synchrotron EXAFS beamlines, viz., X-19A at NSLS, BNL (USA), EXAFS wiggler beamline 4-1 at the SSRL (USA) and beamline 11.1 at ELETTRA (Italy). For this purpose, EXAFS spectra at Cu K-edge in copper metal have been recorded at these four beamlines. Further, EXAFS spectra at Cu K-edge in a copper complex have also been recorded at BL-8 beamline and beamline 11.1 at ELETTRA (Italy). The obtained experimental () data have been background-subtracted and then normalized. The normalized data have been then converted to () data, which have been Fourier-transformed and then fitted with the theoretical model, thereby yielding different structural parameters. It has been shown that the results obtained from the EXAFS spectra recorded at the BL-8 beamline are comparable with those obtained from other synchrotron EXAFS beamlines and also with the crystallographic results reported by earlier workers. The reliability, usefulness and data quality of the BL-8 beamline have been discussed.

  13. Preliminary cleaning tests on candidate materials for APS beamline and front end UHV components

    International Nuclear Information System (INIS)

    Comparative cleaning tests have been done on four candidate materials for use in APS beamline and front-end vacuum components. These materials are 304 SS, 304L SS, OFHC copper, and Glidcop* (Cu-Al2O3)- Samples of each material were prepared and cleaned using two different methods. After cleaning, the sample surfaces were analyzed using ESCA (Electron Spectography for Chemical Analysis). Uncleaned samples were used as a reference. The cleaning methods and surface analysis results are further discussed

  14. Dynamics of chemical reactions of multiply-charged cations: Information from beam scattering experiments

    Czech Academy of Sciences Publication Activity Database

    Herman, Zdeněk

    2015-01-01

    Roč. 378, FEB 2015 (2015), s. 113-126. ISSN 1387-3806 Institutional support: RVO:61388955 Keywords : Multiply-charged ions * Dynamics of chemical reactions * Beam scattering Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.972, year: 2014

  15. Status of Indus-1 and Indus-2 beamlines

    CERN Document Server

    Nandedkar, R V

    2003-01-01

    Indus-1 and Indus-2 are two synchrotron radiation sources that are planned in India. Indus-1 is a 450 MeV electron storage ring for vacuum ultra-violet soft X-ray radiation. This source is operational. Two beamlines, viz. a soft X-ray/vacuum ultra-violet reflectometry beamline and an angle integrated photoelectron spectroscopy beamline are already operational. Angle resolved photoelectron spectroscopy and photophysics beamlines are going to be operational soon. The second Indian synchrotron source is the 2.5 GeV Indus-2 electron storage ring that is under construction and is expected to be ready for commissioning in the year 2003. Of the total 27 beamlines possible on this ring, about 10 beamlines are already planned and are in the design stage.

  16. Status of Indus-1 and Indus-2 beamlines

    International Nuclear Information System (INIS)

    Indus-1 and Indus-2 are two synchrotron radiation sources that are planned in India. Indus-1 is a 450 MeV electron storage ring for vacuum ultra-violet soft X-ray radiation. This source is operational. Two beamlines, viz. a soft X-ray/vacuum ultra-violet reflectometry beamline and an angle integrated photoelectron spectroscopy beamline are already operational. Angle resolved photoelectron spectroscopy and photophysics beamlines are going to be operational soon. The second Indian synchrotron source is the 2.5 GeV Indus-2 electron storage ring that is under construction and is expected to be ready for commissioning in the year 2003. Of the total 27 beamlines possible on this ring, about 10 beamlines are already planned and are in the design stage

  17. Elliptically polarizing undulator beamlines at the Advanced Light Source

    International Nuclear Information System (INIS)

    Circular polarization insertion devices and beamlines at the Advanced Light Source are described. The facility will consist of multiple undulators feeding two independent beamlines, one optimized for microscopy and the other for spectroscopy. The energy range of the beamlines will go from below 100 eV to 1,800 eV, enabling studies of the magnetically important L2,3 edges of transition metals and the M4,5 edges of rare earths

  18. Elliptically polarizing undulator beamlines at the Advanced Light Source

    International Nuclear Information System (INIS)

    Circular polarization insertion devices and beamlines at the Advanced Light Source are described. The facility will consist of multiple undulators feeding two independent beamlines, one optimized for microscopy and the other for spectroscopy. The energy range of the beamlines will go from below 100 eV to 1800 eV, enabling studies of the magnetically important L2,3 edges of transition metals and the M4,5 edges of rare earths. copyright 1996 American Institute of Physics

  19. Computer control of the ISX-B neutral injection beamlines

    International Nuclear Information System (INIS)

    A system of controls for the Impurity Study Experiment (ISX-B) neutral injection beamlines at the Oak Ridge National Laboratory is presented. The system uses standard CAMAC equipment interfaced to the actual beamline controls and driven by a PDP-11/34 mini-computer. It is designed to relieve the operator of most of the mundane tasks of beam injection and also to reduce the number of operators needed to monitor multiple beamlines

  20. Precision-mechanisms for high accuracy beamline instruments at the ESRF: a review

    International Nuclear Information System (INIS)

    High accuracy beamline instruments have been designed and developed for 12 years at the ESRF with an increasing demand of static and dynamic qualities. Over the last five years, microscopy beamlines, and more generally, the need for micro positioning when using small X-ray beams, has been a driving force for improving instrument compactness when combining movements, and a consequence has lead to a high level of intricacy. Even if resolutions of 0.1 μm, and high quality guiding (70μrd), are easily found in commercially available translation stages, overall sizes and lever arms can lead to larger spheres of confusion. Moreover, environmental considerations such as vacuum compatibility can further restrict the choice of appropriate translations. To meet the various needs of the micro-focusing beamlines, compact and high-resolution micro-jacks, and xyz vacuum compatible cross tables have been developed in-house. A series of 'standard' low profile components such as elevators (1μm, 10 mm), μ rotary tables (Laue angle rocking curve), sample slits, inserted with either pico motors or stepper μjacks are now available. Using this approach an integrated 'all in one' experimental station was designed for X-ray microscopy beamlines, like the scanning X-ray microscope for ID21, (10 sub-micron axes operated at 10-6 mbars). Other versions are currently being developed for micro-fluorescence beamlines or post monochromators. The development programme has benefited greatly from the presence of the ESRF precision engineering laboratory (PEL), which allowed high quality metrology measurements to be performed on both the prototype and the final systems. (authors)

  1. Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Theory and Practical Applications

    CERN Document Server

    Suleimanov, Yury V; Guo, Hua

    2016-01-01

    This Feature Article presents an overview of the current status of Ring Polymer Molecular Dynamics (RPMD) rate theory. We first analyze theory and its connection to quantum transition state theory. We then focus on its practical application to prototypical chemical reactions in the gas phase, which demonstrate how accurate and reliable RPMD is for calculating thermal chemical reaction rates in multifarious cases. This review serves as an important checkpoint in RPMD rate theory development, which shows that RPMD is shifting from being just one of recent novel ideas to a well-established and validated alternative to conventional techniques for calculating thermal chemical rates. We also hope it will motivate further applications of RPMD to various chemical reactions.

  2. Detailed balance method for chemical potential determination in Monte Carlo and molecular dynamics simulations

    International Nuclear Information System (INIS)

    We present a new, nondestructive, method for determining chemical potentials in Monte Carlo and molecular dynamics simulations. The method estimates a value for the chemical potential such that one has a balance between fictitious successful creation and destruction trials in which the Monte Carlo method is used to determine success or failure of the creation/destruction attempts; we thus call the method a detailed balance method. The method allows one to obtain estimates of the chemical potential for a given species in any closed ensemble simulation; the closed ensemble is paired with a ''natural'' open ensemble for the purpose of obtaining creation and destruction probabilities. We present results for the Lennard-Jones system and also for an embedded atom model of liquid palladium, and compare to previous results in the literature for these two systems. We are able to obtain an accurate estimate of the chemical potential for the Lennard-Jones system at higher densities than reported in the literature

  3. Computer Simulations of Mechano-Chemical Networks Choreographing Actin Dynamics in Cell Motility

    Science.gov (United States)

    Zhuravlev, Pavel I.; Hu, Longhua; Papoian, Garegin A.

    In eukaryotic cells, cell motility is largely driven by self-assembly and growth of filamentous networks comprised of actin. Numerous proteins regulate actin network dynamics either biochemically, or through mechanical interactions. This regulation is rather complex, intricately coordinated both spatially and temporally. Although experiments in vivo and in vitro have provided a trove of structural and biochemical information about actin-based cell motility processes, experimental data is not always easy to interpret unambiguously, sometimes various interpretations being in contradiction with each other. Hence, mathematical modeling approaches are necessary for providing a physical foundation for interpreting and guiding experiments. In particular, computer simulations based on physicochemical interactions provide a systems-level description of protrusion dynamics. In this contribution, we review recent progress in modeling actin-based cell motility using detailed computer simulations. We elaborate on the way actin network dynamics is determined by the interplay between chemical reactions, mechanical feedbacks, and transport bottlenecks. We also discuss the role of inherent randomness of elementary chemical reactions in determining the dynamical behavior of the mechano-chemical network controlling actin polymerization and growth.

  4. Herbert P. Broida Prize Lecture: Probing chemical dynamics with negative ion photodetachment

    Science.gov (United States)

    Neumark, Daniel

    2013-03-01

    Photoelectron spectroscopy and its variants have been used in our laboratory to study diverse phenomena in chemical dynamics, including transition state spectroscopy, the electronic and vibrational spectroscopy of clusters, the photodissociation of reactive free radicals, hydrated electron dynamics in clusters and liquid jets, and the ultrafast dynamics of helium nanodroplets. This talk will focus on two examples of this type of work: slow electron velocity map imaging (SEVI) of trapped and cooled negative ions, and time-resolved photoelectron spectroscopy (TRPES) of negative ions. SEVI of cold ions represents a powerful means of performing high resolution photoelectron spectroscopy on complex species. Time-resolved radiation chemistry in nucleobases will be carried out with TRPES. In this work, starting with iodide-nucleobase complexes, we inject electrons into low-lying unoccupied orbitals of the nucleobase and follow the ensuing dynamics.

  5. Reaction Ensemble Molecular Dynamics: Direct Simulation of the Dynamic Equilibrium Properties of Chemically Reacting Mixtures

    Czech Academy of Sciences Publication Activity Database

    Brennan, J.K.; Lísal, Martin; Gubbins, K.E.; Rice, B.M.

    2004-01-01

    Roč. 70, č. 6 (2004), 0611031-0611034. ISSN 1063-651X R&D Projects: GA ČR GA203/03/1588 Grant ostatní: NSF(US) CTS-0211792 Institutional research plan: CEZ:AV0Z4072921 Keywords : reacting systems * simulation * molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.352, year: 2004

  6. Outline of the ELI-Beamlines facility

    Czech Academy of Sciences Publication Activity Database

    Rus, Bedřich; Batysta, František; Čáp, J.; Divoký, Martin; Fibrich, Martin; Griffiths, M.; Haley, R.; Havlíček, Tomáš; Hlavác, M.; Hřebíček, Jan; Homer, Pavel; Hříbek, Petr; Janďourek, Jakub; Juha, Libor; Korn, Georg; Korouš, Pavel; Košelja, M.; Kozlová, Michaela; Kramer, Daniel; Krůs, Miroslav; Lagron, J.C.; Limpouch, J.; MacFarlane, L.; Malý, Marek; Margarone, Daniele; Matlas, Petr; Mindl, Lukáš; Moravec, J.; Mocek, Tomáš; Nejdl, Jaroslav; Novák, Jakub; Olšovcová, Veronika; Palatka, M.; Perin, J.P.; Pešlo, M.; Polan, Jiří; Prokůpek, Jan; Řídký, Jan; Rohlena, Karel; Růžička, Vlastimil; Sawicka, Magdalena; Scholzová, Lenka; Snopek, D.; Strkula, Petr; Švéda, L.

    Bellingham: SPIE, 2011 - (Hein, J.; Silva, L.; Korn, G.; Gizz, L.; Edwards, C.), 808010/1-808010/7. (Proceedings of the SPIE. 8080). ISBN 9780819486707. [Diode-Pumped High Energy and High Power Laser s; ELI: Ultrarelativistic Laser -Matter Interactions and Petawatt Photonics. Prague (CZ), 18.04.2011-20.04.2011] R&D Projects: GA MŠk ED1.1.00/02.0061 Grant ostatní: ELI Beamlines(XE) CZ.1.05/1.1.00/02.0061 Institutional support: RVO:68378271 Keywords : applied research * laser s * particles * Physics * X-ray sources Subject RIV: BH - Optics, Masers, Laser s

  7. Chemical spots and their dynamical evolution on HgMn stars

    OpenAIRE

    Korhonen, Heidi; Hubrig, Swetlana; Briquet, Maryline; González, Federico; Savanov, Igor

    2010-01-01

    Our recent studies of late B-type stars with HgMn peculiarity revealed for the first time the presence of fast dynamical evolution of chemical spots on their surfaces. These observations suggest a hitherto unknown physical process operating in the stars with radiative outer envelopes. Furthermore, we have also discovered existence of magnetic fields on these stars that have up to now been thought to be non-magnetic. Here we will discuss the dynamical spot evolution on HD 11753 and our new res...

  8. Introduction to dynamic spin chemistry magnetic field effects on chemical and biochemical reactions

    CERN Document Server

    Hayashi, Hisaharu

    2004-01-01

    This book presents a detailed account of one of the most mysterious problems in science - whether ordinary magnetic fields can exert an appreciable influence on chemical and biochemical reactions. The first aim of the book is to introduce this research, through theoretical and dynamic spin chemistry, to graduate students and researchers, by means of detailed theoretical and experimental descriptions. The second aim is to review typical recent investigations, which will stimulate new interest and applications in the 21st century. Because dynamic spin chemistry is based on established science, i

  9. Chemical spots and their dynamical evolution on HgMn stars

    CERN Document Server

    Korhonen, Heidi; Briquet, Maryline; Gonzalez, Federico; Savanov, Igor

    2010-01-01

    Our recent studies of late B-type stars with HgMn peculiarity revealed for the first time the presence of fast dynamical evolution of chemical spots on their surfaces. These observations suggest a hitherto unknown physical process operating in the stars with radiative outer envelopes. Furthermore, we have also discovered existence of magnetic fields on these stars that have up to now been thought to be non-magnetic. Here we will discuss the dynamical spot evolution on HD 11753 and our new results on magnetic fields on AR Aur.

  10. The Dutch-Belgian beamline at the ESRF.

    Science.gov (United States)

    Borsboom, M; Bras, W; Cerjak, I; Detollenaere, D; Glastra Van Loon, D; Goedtkindt, P; Konijnenburg, M; Lassing, P; Levine, Y K; Munneke, B; Oversluizen, M; Van Tol, R; Vlieg, E

    1998-05-01

    A brief description is given of the design principles and layout of the Dutch-Belgian beamline at the ESRF. This beamline optimizes the use of the available bending-magnet radiation fan by splitting the beam into two branches, each accommodating two experimental techniques. PMID:15263564

  11. First results on the reflectometry beamline on Indus-1

    International Nuclear Information System (INIS)

    We report here the first reflectometry beamline in soft x-ray and vacuum ultra violet regime on the Indian synchrotron radiation source Indus-1 along with some commissioning results on this beamline. This reflectometry beamline is installed on one of the bending magnets of Indus-1, and has been in operation since November 2000. This beamline is being used for the characterization of optical elements (mirrors, gratings, thin films, multilayers, detectors, absorption edge filters, etc.) in the soft x-ray/vacuum ultra violet regimes in the wavelength range 40-1000 A. Though it is designed primarily for precision reflectivity measurements on thin films and multilayer reflecting optics, the beamline is flexible to be used for a wide range of other experiments in this wavelength range. The beamline optics consists of a toroidal pre-mirror, a toroidal grating monochromator, a toroidal post-mirror for focusing the beam on the sample, and a high precision reflectometer. The beamline is capable of giving high flux at moderate energy resolution. The reflectometer has a capability of positioning the sample to within 10 microns and the angular position of the sample can be set within 0.01deg. Results presented here demonstrate the performance and capabilities of this beamline. (author)

  12. Modelling of Mass Transfer Phenomena in Chemical and Biochemical Reactor Systems using Computational Fluid Dynamics

    DEFF Research Database (Denmark)

    Larsson, Hilde Kristina

    Computational fluid dynamics (CFD) is the application of numerical methods to solve systems of partial differential equations related to fluid dynamics. The continuity and the momentum equations are the most commonly applied equations within CFD, and together they can be used to calculate the...... velocity and pressure distributions in a fluid. CFD also enables the modelling of several fluids simultaneously, e.g. gas bubbles in a liquid, as well as the presence of turbulence and dissolved chemicals in a fluid, and many other phenomena. This makes CFD an appreciated tool for studying flow structures......, mixing, and other mass transfer phenomena in chemical and biochemical reactor systems. In this project, four selected case studies are investigated in order to explore the capabilities of CFD. The selected cases are a 1 ml stirred microbioreactor, an 8 ml magnetically stirred reactor, a Rushton impeller...

  13. Chiral dynamics and operator relations at non-zero chemical potential

    International Nuclear Information System (INIS)

    We discuss Taylor expansions of operator expectation values in QCD with respect to chemical potentials of quarks. Maxwell's relations between coefficients and Ward identities between series are used to relate the operators which give the Taylor coefficients of the series for the chiral condensate, the pseudoscalar susceptibility and the mass dependence of quark number susceptibilities. Through such relations the physics of chiral dynamics are explored. The renormalized expectation values of the chiral condensate and its Taylor coefficients are extracted from simulation

  14. Structural dynamics effects on the ultrafast chemical bond cleavage of a photodissociation reaction

    OpenAIRE

    Corrales, Maria E.; Loriot, Vincent; Balerdi, Garikoitz; González-Vázquez, Jesús; de Nalda, Rebeca; Bañares, Luis; Zewail, Ahmed H.

    2014-01-01

    The correlation between chemical structure and dynamics has been explored in a series of molecules with increasing structural complexity in order to investigate its influence on bond cleavage reaction times in a photodissociation event. Femtosecond time-resolved velocity map imaging spectroscopy reveals specificity of the ultrafast carbon–iodine (C–I) bond breakage for a series of linear (unbranched) and branched alkyl iodides, due to the interplay between the pure reaction coordinate and the...

  15. The Dynamics of fluid flow and associated chemical fluxes at active continental margins

    OpenAIRE

    Solomon, Evan Alan

    2007-01-01

    Active fluid flow plays an important role in the geochemical, thermal, and physical evolution of the Earth’s crust. This dissertation investigates the active fluid flow and associated chemical fluxes at two dynamic continental margins: The Costa Rica subduction zone and the northern Gulf of Mexico hydrocarbon province, using novel seafloor instrumentation for continuous monitoring of fluid flow rates and chemistry. Traditional pore fluid sampling methods and flow rate models only provide a ...

  16. Dynamics, Miscibility, and Morphology in Polymer-Molecule Blends: The Impact of Chemical Functionality

    KAUST Repository

    Do, Khanh

    2015-10-22

    In the quest to improve the performance of organic bulk-heterojunction solar cells, many recent efforts have focused on developing molecular and polymer alternatives to commonly used fullerene acceptors. Here, molecular dynamics simulations are used to investigate polymer-molecule blends comprised of the polymer donor poly(3-hexylthiophene) (P3HT) with a series of acceptors based on trialkylsilylethynyl-substituted pentacene. A matrix of nine pentacene derivatives, consisting of systematic chemical variation both in the nature of the alkyl groups and electron-withdrawing moieties appended to the acene, is used to draw connections between the chemical structure of the acene acceptor and the nanoscale properties of the polymer-molecule blend. These connections include polymer and molecular diffusivity, donor-acceptor packing and interfacial (contact) area, and miscibility. The results point to the very significant role that seemingly modest changes in chemical structure play during the formation of polymer-molecule blend morphologies.

  17. The imaging beamline at PETRA III

    Energy Technology Data Exchange (ETDEWEB)

    Haibel, Astrid; Beckmann, Felix; Herzen, Julia; Dose, Thomas; Utcke, Sven; Schreyer, Andreas [GKSS Research Centre, Geesthacht (Germany)

    2008-07-01

    Since 2007 the GKSS is responsible for construction and operation of the Imaging Beamline at the new synchrotron source PETRA III at DESY. Due to the high brillance (most brilliant X-ray source worldwide), the low emittance of 1nm rad (unrivaled for current storage rings at comparable high particle energies) and the high fraction of coherent photons also in the hard X-ray range an extremely intense and sharply focused X-ray light will be provided. This advantages of the beam fulfil excellently the qualifications for absorption, phase contrast or holo tomography, for nano tomography and for high speed or in situ tomography. The first user operation of the facility is planned in 2009. The Imaging Beamline will be structured into two experimental stations for micro and for nano tomography. The X-ray energy will be tunable between 5 and 50 keV. In the micro tomography hutch the investigation of samples of some millimeters diameter in (sub)-micrometer resolution is planned. Here, fields of application encompass questions from materials science (e.g. analysis of pores, cracks, precipitations, phase transitions) as well as problems in the area of biology or medicine (e.g. structures of bones, tissues, teeth, plants). The possibility to focus the X-ray beam into the nanometer range will be used for nano tomographic imaging. Therefore, a second hutch for two nano tomography setups is planned. For this setups spatial resolutions down below 100 nm are expected for micrometer sized samples.

  18. Using metallic filters in APS undulator beamlines

    International Nuclear Information System (INIS)

    Metallic filters are needed by APS users in their beamlines. Two general areas of use for the white-beam metallic filters are: (1) to attenuate the x-ray beam to reduce the thermal load during routine operations and (2) to attenuate the x-ray beam during alignment and for special testing of optics at low power. Metallic filters are important for users who will be working primarily in the high energy x-ray range because unwanted lower energy photons are absorbed through the metallic filters. Notwithstanding their high thermal conductivity, the metals, in general, absorb x-rays significantly near surface layers and hence can attain very large temperatures causing structural deformations and/or damage. Thermomechanical behavior and failure prediction need to be done carefully. In this paper, particulars of metallic filters are discussed and generalized analytical solutions are offered to help users of metallic filters determine their applicability for x-ray beamlines copyright 1996 American Institute of Physics

  19. Wavelength dependent experiments at EMBL synchrotron beamlines

    International Nuclear Information System (INIS)

    Full text. The optimised anomalous X-ray diffraction experiments were proved to facilitate crystal structure determination and often provide data sufficient to solve the phase problem. Two new structures, of glucosamine-6-phosphate synthase and deoxynucleotide kinase, have been recently solved in our group by the method of single isomorphous replacement with anomalous scattering (SIRAS). The phasing power of the single heavy atom derivative was significantly enhanced by using the optimal wavelength close to the absorption edge. Experiments were performed at the EMBL beamlines X31 and BW7A at DESY in Hamburg. Even in the absence of an anomalous scattered the choice of the optimal wavelength for data collection is important to compromise between the flux of synchrotron radiation, diffraction ability of a protein crystal, and absorption effects. Experiments carried out at the wiggler beamline BW7A using a frozen crystal of glucosamine-6-phosphate synthase have shown that the higher quality of data can be achieved using the wavelength of 1.5 A as compared to 1.0 A or 0.8 A provided the other conditions are similar. (author)

  20. The ACCM Beamlines For Bioscience Studies

    International Nuclear Information System (INIS)

    To meet the increasing demand of X-ray beamlines for bioscience research, we have designed two high-performance, side-branch, asymmetric-cut curved crystal monochromator (ACCM) beamlines to fully utilize the sideway output of the superconducting wiggler SW6 at NSRRC. Each of these two beamlines (BL13A and BL13C) collects 1 mrad of the radiation fan in the horizontal direction, one centered at 3 mrad and the other at 4 mrad away from the central line of the wiggler output. The newly designed ACCMs are capable of energy scanning from 12 keV to 14 keV and offer good performances in terms of flux, resolution and stability. The ACCMs are designed and built in-house, combining efficient cooling and bending mechanisms in a compact unit that allows precise adjustments on a goniometer assembly. The bender is specially designed with symmetrically driven piezo-actuators that minimize center displacement during bending. Both direct and indirect cooling methods were tested; the former using Ga/In directly under the beam footprint and the latter using both sides of the crystal clamping area for cooling. Performance of the beamlines employing both cooling methods has been measured. The indirect cooling method provides 4.9 x 1010 photons/sec through a pair of 100 μm slits (H x V) with energy resolution of 5.3 x 10-3 (ΔE/E) at 12.7 keV. Higher energy resolution in the 10-4 range can be achieved by adjusting the horizontal source fan or the crystal radius at the expense of flux. The direct cooling method provides 1.4 x 1010 photons/sec through a pair of 100 μm slits (H x V) with energy resolution of 1.2 x 10-3 (ΔE/E) at 12.7 keV. The FWHM of the focused beam profile in the indirect cooling mode is 800 x 109 μm (H x V), and 800 x 283 μm (H x V) in the direct cooling mode with some horizontal tail, the latter being larger due to influence of the Ga/In layer on the crystal shape. Cooling efficiency is excellent in the direct cooling mode, in which the performance stabilizes in a

  1. Structural and dynamical properties of water on chemically modified surfaces: The role of the instantaneous surface

    Science.gov (United States)

    Bekele, Selemon; Tsige, Mesfin

    Surfaces of polymers such as atactic polystyrene (aPS) represent very good model systems for amorphous material surfaces. Such polymer surfaces are usually modified either chemically or physically for a wide range of applications that include friction, lubrication and adhesion. It is thus quite important to understand the structural and dynamical properties of liquids that come in contact with them to achieve the desired functional properties. Using molecular dynamics (MD) simulations, we investigate the structural and dynamical properties of water molecules in a slab of water in contact with atactic polystyrene surfaces of varying polarity. We find that the density of water molecules and the number distribution of hydrogen bonds as a function of distance relative to an instantaneous surface exhibit a structure indicative of a layering of water molecules near the water/PS interface. For the dynamics, we use time correlation functions of hydrogen bonds and the incoherent structure function for the water molecules. Our results indicate that the polarity of the surface dramatically affects the dynamics of the interfacial water molecules with the dynamics slowing down with increasing polarity. This work was supported by NSF Grant DMR1410290.

  2. Conventional and dynamic safety analysis: Comparison on a chemical batch reactor

    International Nuclear Information System (INIS)

    Dynamic safety analysis methodologies are an attractive approach to tackle systems with complex dynamics (i.e. with behavior highly dependent on the values of the process parameters): this is often the case in various areas of the chemical industry. The present paper compares analyses with Probabilistic Safety Assessment (PSA)/Quantitative Risk Assessment (QRA) methods with those from a dynamic methodology (Monte Carlo simulation). The results of a case study for a chemical batch reactor from the literature, overall risk figure and main contributors, are examined. The comparison has shown that, provided that the event success criteria are appropriately defined, consistent results can be obtained; otherwise important accident scenarios, identifiable by the dynamic Monte Carlo simulation, are possibly missed in the application of conventional methods. Defining such criteria was quite resource-intensive: for the analysis of this small system, the success criteria definitions required many system simulation runs (about 1000). Such large numbers of runs may not be practical in industrial-scale applications. It is shown that success criteria obtained with fewer simulation runs could have led to different quantitative PSA results and to the omission of important accident scenario variants.

  3. Tight-binding quantum chemical molecular dynamics simulations for the elucidation of chemical reaction dynamics in SiC etching with SF6/O2 plasma.

    Science.gov (United States)

    Ito, Hiroshi; Kuwahara, Takuya; Kawaguchi, Kentaro; Higuchi, Yuji; Ozawa, Nobuki; Kubo, Momoji

    2016-03-01

    We used our etching simulator [H. Ito et al., J. Phys. Chem. C, 2014, 118, 21580-21588] based on tight-binding quantum chemical molecular dynamics (TB-QCMD) to elucidate SiC etching mechanisms. First, the SiC surface is irradiated with SF5 radicals, which are the dominant etchant species in experiments, with the irradiation energy of 300 eV. After SF5 radicals bombard the SiC surface, Si-C bonds dissociate, generating Si-F, C-F, Si-S, and C-S bonds. Then, etching products, such as SiS, CS, SiFx, and CFx (x = 1-4) molecules, are generated and evaporated. In particular, SiFx is the main generated species, and Si atoms are more likely to vaporize than C atoms. The remaining C atoms on SiC generate C-C bonds that may decrease the etching rate. Interestingly, far fewer Si-Si bonds than C-C bonds are generated. We also simulated SiC etching with SF3 radicals. Although the chemical reaction dynamics are similar to etching with SF5 radicals, the etching rate is lower. Next, to clarify the effect of O atom addition on the etching mechanism, we also simulated SiC etching with SF5 and O radicals/atoms. After bombardment with SF5 radicals, Si-C bonds dissociate in a similar way to the etching without O atoms. In addition, O atoms generate many C-O bonds and COy (y = 1-2) molecules, inhibiting the generation of C-C bonds. This indicates that O atom addition improves the removal of C atoms from SiC. However, for a high O concentration, many C-C and Si-Si bonds are generated. When the O atoms dissociate the Si-C bonds and generate dangling bonds, the O atoms terminate only one or two dangling bonds. Moreover, at high O concentrations there are fewer S and F atoms to terminate the dangling bonds than at low O concentration. Therefore, few dangling bonds of dissociated Si and C atoms are terminated, and they form many Si-Si and C-C bonds. Furthermore, we propose that the optimal O concentration is 50-60% because both Si and C atoms generate many etching products producing fewer C

  4. High-resolution threshold photoelectron-photoion coincidence experiments performed on beamline 9.0.2.2: Kinetic energy release study of the process SF{sub 6} + hv {yields} SF{sub 5}{sup +} F + e{sup -}

    Energy Technology Data Exchange (ETDEWEB)

    Evans, M.; Ng, C.Y. [Ames Lab., IA (United States); Hsu, C.W.; Heimann, P. [Lawrence Berkeley National Lab., CA (United States)

    1997-04-01

    Vacuum ultraviolet (VUV) photoionization mass spectrometry has been used extensively to determine the energetics of neutral radicals and radical cations, as well as to study the dynamics of the dissociative photoionization process. Very often these measurements are concerned with determining the appearance energy (AE) for a dissociative ionization process, as well as determining the heats of formation of the species involved. One such photoionization mass spectrometric technique employed on End Station 2 of the Chemical Dynamics Beamline (9.0.2.2) at the Advanced Light Source is the threshold photoelectron-photoion coincidence (TPEPICO) method. TPEPICO involves measuring the time-of-flight (TOF) mass spectrum of a given cation in coincidence with threshold photoelectrons at a known photoionization energy.

  5. Chemical kinetics with electrical and gas dynamics modelization for NOx removal in an air corona discharge

    International Nuclear Information System (INIS)

    A non-stationary reactive gas dynamics model in a mono-dimensional geometry, including radial mass diffusion, gas temperature variation and chemical kinetics, is developed in this paper. The aim is to analyse the spatio-temporal evolution of the main neutral species involved in a corona discharge used for NO pollution control in polluted air at atmospheric pressure and ambient temperature. The present reactive gas dynamics model takes into account 16 neutral chemical species (including certain metastable species) reacting following 110 selected chemical reactions. The initial concentration of each neutral species is obtained from a 1.5D electrical discharge model. The gas temperature variations are due to direct Joule heating during the discharge phase, and also result from the delayed heating due to the relaxation of the vibrational energy into a random thermal energy during the post-discharge phase. The simulation conditions are those of an existing experimental setup (anode voltage of 10 kV in the case of a point to plane geometry with an interelectrode distance of 10 mm). The obtained results show that the diffusion phenomena and the gas temperature rise affect quite well the gas reactivity and the neutral species evolution. This allows us to better understand the different reaction processes and transport phenomena affecting the NO concentration magnitude inside the discharge channel. (author)

  6. Automatic differentiation tools in the dynamic simulation of chemical engineering processes

    Directory of Open Access Journals (Sweden)

    Castro M.C.

    2000-01-01

    Full Text Available Automatic Differentiation is a relatively recent technique developed for the differentiation of functions applicable directly to the source code to compute the function written in standard programming languages. That technique permits the automatization of the differentiation step, crucial for dynamic simulation and optimization of processes. The values for the derivatives obtained with AD are exact (to roundoff. The theoretical exactness of the AD comes from the fact that it uses the same rules of differentiation as in differential calculus, but these rules are applied to an algorithmic specification of the function rather than to a formula. The main purpose of this contribution is to discuss the impact of Automatic Differentiation in the field of dynamic simulation of chemical engineering processes. The influence of the differentiation technique on the behavior of the integration code, the performance of the generated code and the incorporation of AD tools in consistent initialization tools are discussed from the viewpoint of dynamic simulation of typical models in chemical engineering.

  7. High repetition rate laser beamline control system

    Czech Academy of Sciences Publication Activity Database

    Mazanec, Tomáš

    Livermore: Lawrence Livermore National Laboratory , 2014 - (Marshall, C.; Fisher, J.; Schaa, V.), 1281-1284 ISBN 978-3-95450-139-7. [ICALEPCS2013: 14th International Conference on Accelerator &. San Francisco (US), 07.02.2013-11.02.2013] R&D Projects: GA MŠk ED1.1.00/02.0061; GA MŠk EE.2.3.20.0091 Grant ostatní: ELI Beamlines(XE) CZ.1.05/1.1.00/02.0061; OP VK 1 LaserSys(XE) CZ.1.07/2.3.00/20.0091 Institutional support: RVO:68378271 Keywords : EPICS * LabView Real-Time Subject RIV: BH - Optics, Masers, Lasers http://accelconf.web.cern.ch/AccelConf/ICALEPCS2013/

  8. EPICS data archiver at SSRF beamlines

    International Nuclear Information System (INIS)

    The control system of SSRF (Shanghai Synchrotron Radiation Facility) is based on EPICS (Experimental Physics and Industrial Control System). Operation data storage for synchrotron radiation facility is important for its status monitoring and analysis. At SSRF, operation data used to be index files recorded by traditional EPICS Channel Archiver. Nevertheless, index files are not suitable for long-term maintenance and difficult for data analysis. Now, RDB Channel Archiver and MySQL are used for SSRF beamline operation data archiving, so as to promote the data storage reliability and usability. By applying a new uploading mechanism to RDB Channel Archiver, its writing performance is improved. A web-based GUI (Graphics User Interface) is also developed to make it easier to access database. (authors)

  9. An elliptical wiggler beamline for the ALS

    International Nuclear Information System (INIS)

    A beamline for circularly polarized radiation produced by an elliptical wiggler has been designed at the ALS covering the broad energy range from 50 eV to 2000 eV. The rigorous theory of grating diffraction efficiency has been used to maximize transmitted flux. The nature of the elliptical wiggler insertion device creates a challenging optical problem due to the large source size in the vertical and horizontal directions. The requirement of high resolving power, combined with the broad tuning range and high heat loads complicate the design. These problems have been solved by using a variable included angle monochromator of the ''constant length'' type with high demagnification onto its entrance slit, and cooled optics

  10. An ultrahigh vacuum monochromator for photophysics beamline

    International Nuclear Information System (INIS)

    The photophysics beamline designed for carrying out photoabsorption and fluorescence studies using the 450 MeV Synchrotron Radiation Source (SRS), INDUS-1, uses a 1 metre monochromator as premonochromator for monochromatising the continuum. An ultra high vacuum compatible monochromator in Seya-Namioka mount has been designed and fabricated indigenously. The monochromator was assembled and tested for its performance. Wavelength scanning mechanism was tested for its reproducibility and the monochromator was tested for its resolution using UV and VUV sources. An average spectral resolution of 2.5 A was achieved using a 1200 gr/mm grating. A wavelength repeatability of ± 1A was obtained. An ultra high vacuum of 2 X 10-8 mbar was also achieved in the monochromator. Details of fabrication, assembly and testing are presented in this report. (author)

  11. The Ultrahigh Resolution IXS Beamline of NSLS-II: Recent Advances and Scientific Opportunities

    International Nuclear Information System (INIS)

    The ultrahigh resolution IXS beamline of NSLS-II is designed to probe a region of dynamic response that requires an ultrahigh energy and momentum resolution of up to 0.1 meV and −1 respectively, which is currently still beyond the reach of existing low and high frequency inelastic scattering probes. Recent advances at NSLS-II in developing the required x-ray optics and instrumentation based on the use of extremely asymmetric Bragg back reflections of Si have allowed us to achieve sub-meV energy resolution with sharp tails and high efficiency at a medium energy of around 9.1 keV, thereby validating the optical design of the beamline for the baseline scope and paving the way for further development towards the ultimate goal of 0.1 meV. The IXS beamline is expected to provide a broad range of scientific opportunities, particularly in areas of liquid, disordered and bio-molecular systems.

  12. Photoelectron spectroscopy beamline on Indus-1 synchrotron radiation source

    OpenAIRE

    Chaudhari, SM; Phase, DM; Wadikar, AD; Ramesh, GS; Hegde, MS; Dasannacharya, BA

    2002-01-01

    We describe here a photoelectron spectroscopy beamline installed on Indus-1 storage ring. Initially we give a brief description of optical and mechanical layout of beam-line. The beamline optics was designed to cover energy range from 10 eV to 200 eV and it consists of a pre-focusing mirror, a toroidal grating monochromator and a post-focusing mirror. We then discuss indigenously developed ultra high vacuum compatible work station to carry out angle integrated photoemission experiments. The b...

  13. Design of a sending magnet for the high energy beamline

    International Nuclear Information System (INIS)

    On the high energy beamline of the National Accelerator Centre the beam appeared to disregard the calculated path. To correct these deflections sending magnets will be used at various places on the beamline. Magnets for the external beamline were designed and a prototipe was build to establish if it is functioning according to the specifications. Information on the following aspects is provided: specifications for the magnets; the determination of magnetic stiffness of 220 MeV protons; physical measurement of the magnets; magnetic pole pieces; the magnetic-motoric force needed for the maximum flux density; coil resistance and dimensions; magnetic fields and the stability of the power plant

  14. Nonlinear Stochastic Dynamics of Complex Systems, I: A Chemical Reaction Kinetic Perspective with Mesoscopic Nonequilibrium Thermodynamics

    CERN Document Server

    Qian, Hong

    2016-01-01

    We distinguish a mechanical representation of the world in terms of point masses with positions and momenta and the chemical representation of the world in terms of populations of different individuals, each with intrinsic stochasticity, but population wise with statistical rate laws in their syntheses, degradations, spatial diffusion, individual state transitions, and interactions. Such a formal kinetic system in a small volume $V$, like a single cell, can be rigorously treated in terms of a Markov process describing its nonlinear kinetics as well as nonequilibrium thermodynamics at a mesoscopic scale. We introduce notions such as open, driven chemical systems, entropy production, free energy dissipation, etc. Then in the macroscopic limit, we illustrate how two new "laws", in terms of a generalized free energy of the mesoscopic stochastic dynamics, emerge. Detailed balance and complex balance are two special classes of "simple" nonlinear kinetics. Phase transition is intrinsically related to multi-stability...

  15. Molecular dynamics study of phase separation in fluids with chemical reactions

    Science.gov (United States)

    Krishnan, Raishma; Puri, Sanjay

    2015-11-01

    We present results from the first d =3 molecular dynamics (MD) study of phase-separating fluid mixtures (AB) with simple chemical reactions (A ⇌B ). We focus on the case where the rates of forward and backward reactions are equal. The chemical reactions compete with segregation, and the coarsening system settles into a steady-state mesoscale morphology. However, hydrodynamic effects destroy the lamellar morphology which characterizes the diffusive case. This has important consequences for the phase-separating structure, which we study in detail. In particular, the equilibrium length scale (ℓeq) in the steady state suggests a power-law dependence on the reaction rate ɛ :ℓeq˜ɛ-θ with θ ≃1.0 .

  16. Method for the deconvolution of incompletely resolved CARS spectra in chemical dynamics experiments

    International Nuclear Information System (INIS)

    We describe a method for deconvoluting incompletely resolved CARS spectra to obtain quantum state population distributions. No particular form for the rotational and vibrational state distribution is assumed, the population of each quantum state is treated as an independent quantity. This method of analysis differs from previously developed approaches for the deconvolution of CARS spectra, all of which assume that the population distribution is Boltzmann, and thus are limited to the analysis of CARS spectra taken under conditions of thermal equilibrium. The method of analysis reported here has been developed to deconvolute CARS spectra of photofragments and chemical reaction products obtained in chemical dynamics experiments under nonequilibrium conditions. The deconvolution procedure has been incorporated into a computer code. The application of that code to the deconvolution of CARS spectra obtained for samples at thermal equilibrium and not at thermal equilibrium is reported. The method is accurate and computationally efficient

  17. Steady dynamics of exothermic chemical wave fronts in van der Waals fluids.

    Science.gov (United States)

    Dumazer, G; Antoine, C; Lemarchand, A; Nowakowski, B

    2009-12-01

    We study the steady dynamics of an exothermic Fisher-Kolmogorov-Petrovsky-Piskunov chemical wave front traveling in a one-dimensional van der Waals fluid. The propagating wave is initiated by a nonuniformity in reactant concentration contrary to usual combustion ignition processes. The heat release and activation energy of the reaction play the role of control parameters. We recently proved that the propagation of an exothermic chemical wave front in a perfect gas displays a forbidden interval of stationary wave front speeds [G. Dumazer, M. Leda, B. Nowakowski, and A. Lemarchand, Phys. Rev. E 78, 016309 (2008)]. We examine how this result is modified for nonideal fluids and determine the effect of the van der Waals parameters and fluid density on the bifurcation between diffusion flames and Chapman-Jouguet detonation waves as heat release increases. Analytical predictions are confirmed by the numerical solution of the hydrodynamic equations including reaction kinetics. PMID:20365269

  18. Nuclear magnetic resonance in pulse radiolysis. Chemically induced dynamic nuclear polarization

    International Nuclear Information System (INIS)

    Nuclear magnetic resonance and chemically induced dynamic nuclear polarization (CIDNP) were applied to the study of pulse radiolysis. Samples were irradiated with a 3-MeV electron beam from the Argonne Van de Graaff accelerator in an EPR magnet (approximately 4000 G) which had axial holes for beam access. A fast flow system transferred the irradiated solution to the rotating 5-mm NMR sample tube. The NMR spectra of mixtures of sodium acetate and methanol were presented to demonstrate the features of the CIDNP in pulse radiolysis

  19. Commissioning of a microprobe-XRF beamline (BL-16) on Indus-2 synchrotron source

    Energy Technology Data Exchange (ETDEWEB)

    Tiwari, M. K.; Gupta, P.; Sinha, A. K.; Garg, C. K.; Singh, A. K.; Kane, S. R.; Garg, S. R.; Lodha, G. S. [Indus Synchrotron Utilisation Division, Raja Ramanna Centre for Advanced Technology, Indore-452013 (India)

    2012-06-05

    We report commissioning of the microprobe-XRF beamline on Indus-2 synchrotron source. The beamline has been recently made operational and is now open for the user's experiments. The beamline comprises of Si(111) double crystal monochromator and Kirkpatrick-Baez focusing optics. The beamline covers wide photon energy range of 4 - 20 keV using both collimated and micro-focused beam modes. The design details and the first commissioning results obtained using this beamline are presented.

  20. An overview of what is required and when for developing a beamline at the ALS

    International Nuclear Information System (INIS)

    This report discusses these topics: reviews required for developing a beamline at the ALS; work items and documentation required for the beamline design review; information to be communicated to the ALS staff before the beamline readiness review; work items and documentation required for the beamline readiness review; contacts for information, technical questions, and sources of additional information; and checklist of what is required and when for developing a beamline

  1. Small Open Chemical Systems Theory: Its Implications to Darwinian Evolution Dynamics, Complex Self-Organization and Beyond

    International Nuclear Information System (INIS)

    The study of biological cells in terms of mesoscopic, nonequilibrium, nonlinear, stochastic dynamics of open chemical systems provides a paradigm for other complex, self-organizing systems with ultra-fast stochastic fluctuations, short-time deterministic nonlinear dynamics, and long-time evolutionary behavior with exponentially distributed rare events, discrete jumps among punctuated equilibria, and catastrophe. (general)

  2. Small Open Chemical Systems Theory and Its Implications to Darwinian Evolutionary Dynamics, Complex Self-Organization and Beyond

    OpenAIRE

    Qian, Hong

    2012-01-01

    The study of biological cells in terms of mesoscopic, nonequilibrium, nonlinear, stochastic dynamics of open chemical systems provides a paradigm for other complex, self-organizing systems with ultra-fast stochastic fluctuations, short-time deterministic nonlinear dynamics, and long-time evolutionary behavior with exponentially distributed rare events, discrete jumps among punctuated equilibria, and catastrophe.

  3. Transport from the Recycler Ring to the Antiproton Source Beamlines

    CERN Document Server

    Xiao, M

    2013-01-01

    In the post-Nova era, the protons are directly transported from the Booster ring to the Recycler ring rather than the Main Injector. For Mu2e and g-2 project, the Debuncher ring will be modified into a Delivery ring to deliver the protons to both Mu2e and g-2 experiemnts. Therefore, It requires the transport of protons from the Recycler Ring to the Delivery ring. A new transfer line from the Recycler ring to the P1 beamline will be constructed to transport proton beam from the Recycler Ring to existing Antiproton Source beamlines. This new beamline provides a way to deliver 8 GeV kinetic energy protons from the Booster to the Delivery ring, via the Recycler, using existing beam transport lines, and without the need for new civil construction. This paper presents the Conceptual Design of this new beamline.

  4. Moly99 Production Facility: Report on Beamline Components, Requirements, Costs

    Energy Technology Data Exchange (ETDEWEB)

    Bishofberger, Kip A. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-12-23

    In FY14 we completed the design of the beam line for the linear accelerator production design concept. This design included a set of three bending magnets, quadrupole focusing magnets, and octopoles to flatten the beam on target. This design was generic and applicable to multiple different accelerators if necessary. In FY15 we built on that work to create specifications for the individual beam optic elements, including power supply requirements. This report captures the specification of beam line components with initial cost estimates for the NorthStar production facility.This report is organized as follows: The motivation of the beamline design is introduced briefly, along with renderings of the design. After that, a specific list is provided, which accounts for each beamline component, including part numbers and costs, to construct the beamline. After that, this report details the important sections of the beamline and individual components. A final summary and list of follow-on activities completes this report.

  5. Beamline P02.1 at PETRA III for high-resolution and high-energy powder diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Dippel, Ann-Christin, E-mail: ann-christin.dippel@desy.de; Liermann, Hanns-Peter; Delitz, Jan Torben; Walter, Peter; Schulte-Schrepping, Horst; Seeck, Oliver H.; Franz, Hermann [Deutsches Elektronen-Synchrotron DESY, Notkestrasse 85, D-22607 Hamburg (Germany)

    2015-04-14

    By providing the capabilities for high-resolution, high-energy and time-resolved powder X-ray diffraction, beamline P02.1 is a versatile tool to tackle various problems in materials science, crystallography and chemistry. Powder X-ray diffraction techniques largely benefit from the superior beam quality provided by high-brilliance synchrotron light sources in terms of photon flux and angular resolution. The High Resolution Powder Diffraction Beamline P02.1 at the storage ring PETRA III (DESY, Hamburg, Germany) combines these strengths with the power of high-energy X-rays for materials research. The beamline is operated at a fixed photon energy of 60 keV (0.207 Å wavelength). A high-resolution monochromator generates the highly collimated X-ray beam of narrow energy bandwidth. Classic crystal structure determination in reciprocal space at standard and non-ambient conditions are an essential part of the scientific scope as well as total scattering analysis using the real space information of the pair distribution function. Both methods are complemented by in situ capabilities with time-resolution in the sub-second regime owing to the high beam intensity and the advanced detector technology for high-energy X-rays. P02.1’s efficiency in solving chemical and crystallographic problems is illustrated by presenting key experiments that were carried out within these fields during the early stage of beamline operation.

  6. CHEMICALS

    CERN Multimedia

    Medical Service

    2002-01-01

    It is reminded that all persons who use chemicals must inform CERN's Chemistry Service (TIS-GS-GC) and the CERN Medical Service (TIS-ME). Information concerning their toxicity or other hazards as well as the necessary individual and collective protection measures will be provided by these two services. Users must be in possession of a material safety data sheet (MSDS) for each chemical used. These can be obtained by one of several means : the manufacturer of the chemical (legally obliged to supply an MSDS for each chemical delivered) ; CERN's Chemistry Service of the General Safety Group of TIS ; for chemicals and gases available in the CERN Stores the MSDS has been made available via EDH either in pdf format or else via a link to the supplier's web site. Training courses in chemical safety are available for registration via HR-TD. CERN Medical Service : TIS-ME :73186 or service.medical@cern.ch Chemistry Service : TIS-GS-GC : 78546

  7. The micro-imaging station of the TopoTomo beamline at the ANKA synchrotron light source

    International Nuclear Information System (INIS)

    The TopoTomo bending magnet beamline at the ANKA synchrotron facility in Karlsruhe (Germany) operates in the hard X-ray regime (above 6 keV). Recently, an X-ray micro-imaging station has been installed at TopoTomo. For typical imaging applications, a filtered white beam or from 2009 on a double-multilayer monochromator is used. In order to optimize the field of view and the resolution of the available indirect pixel detectors, different optical systems have been installed, adapted, respectively, to a large field of view (macroscope) and to high spatial resolution (microscope). They can be combined with different camera systems, ranging from 14-bit dynamic range CCDs to fast CMOS cameras. The spatial resolution can be brought substantially beyond the micrometer limit by using a Bragg magnifier. Due to the moderate flux of the beamline compared to insertion-device beamlines on third generation light sources, special emphasis has been put on the efficiency of the detectors via a dedicated scintillator concept. The layout of the beamline optics makes optimal use of the coherence properties. Thus, absorption contrast, phase-contrast and analyzer-based imaging can be applied. Additionally, white beam synchrotron topography is performed, using digital indirect X-ray pixel detectors as well as X-ray film.

  8. Data Management System at the Photon Factory Macromolecular Crystallography Beamline

    International Nuclear Information System (INIS)

    Macromolecular crystallography is a very powerful tool to investigate three-dimensional structures of macromolecules at the atomic level, and is widely spread among structural biology researchers. Due to recent upgrades of the macromolecular crystallography beamlines at the Photon Factory, beamline throughput has improved, allowing more experiments to be conducted during a user's beam time. Although the number of beamlines has increased, so has the number of beam time applications. Consequently, both the experimental data from users' experiments and data derived from beamline operations have dramatically increased, causing difficulties in organizing these diverse and large amounts of data for the beamline operation staff and users. To overcome this problem, we have developed a data management system by introducing commercial middleware, which consists of a controller, database, and web servers. We have prepared several database projects using this system. Each project is dedicated to a certain aspect such as experimental results, beam time applications, beam time schedule, or beamline operation reports. Then we designed a scheme to link all the database projects.

  9. Discussions for the shielding materials of synchrotron radiation beamline hutches

    International Nuclear Information System (INIS)

    Many synchrotron radiation facilities are now under operation such as E.S.R.F., APS, and S.P.ring-8. New facilities with intermediated stored electron energy are also under construction and designing such as D.I.A.M.O.N.D., S.O.L.E.I.L., and S.S.R.F.. At these third generation synchrotron radiation facilities, the beamline shielding as well as the bulk shield is very important for designing radiation safety because of intense and high energy synchrotron radiation beam. Some reasons employ lead shield wall for the synchrotron radiation beamlines. One is narrow space for the construction of many beamlines at the experimental hall, and the other is the necessary of many movable mechanisms at the beamlines, for examples. Some cases are required to shield high energy neutrons due to stored electron beam loss and photoneutrons due to gas Bremsstrahlung. Ordinary concrete and heavy concrete are coming up to shield material of synchrotron radiation beamline hutches. However, few discussions have been performed so far for the shielding materials of the hutches. In this presentation, therefore, we will discuss the characteristics of the shielding conditions including build up effect for the beamline hutches by using the ordinary concrete, heavy concrete, and lead for shielding materials with 3 GeV and 8 GeV class synchrotron radiation source. (author)

  10. Programming chemical kinetics: engineering dynamic reaction networks with DNA strand displacement

    Science.gov (United States)

    Srinivas, Niranjan

    Over the last century, the silicon revolution has enabled us to build faster, smaller and more sophisticated computers. Today, these computers control phones, cars, satellites, assembly lines, and other electromechanical devices. Just as electrical wiring controls electromechanical devices, living organisms employ "chemical wiring" to make decisions about their environment and control physical processes. Currently, the big difference between these two substrates is that while we have the abstractions, design principles, verification and fabrication techniques in place for programming with silicon, we have no comparable understanding or expertise for programming chemistry. In this thesis we take a small step towards the goal of learning how to systematically engineer prescribed non-equilibrium dynamical behaviors in chemical systems. We use the formalism of chemical reaction networks (CRNs), combined with mass-action kinetics, as our programming language for specifying dynamical behaviors. Leveraging the tools of nucleic acid nanotechnology (introduced in Chapter 1), we employ synthetic DNA molecules as our molecular architecture and toehold-mediated DNA strand displacement as our reaction primitive. Abstraction, modular design and systematic fabrication can work only with well-understood and quantitatively characterized tools. Therefore, we embark on a detailed study of the "device physics" of DNA strand displacement (Chapter 2). We present a unified view of strand displacement biophysics and kinetics by studying the process at multiple levels of detail, using an intuitive model of a random walk on a 1-dimensional energy landscape, a secondary structure kinetics model with single base-pair steps, and a coarse-grained molecular model that incorporates three-dimensional geometric and steric effects. Further, we experimentally investigate the thermodynamics of three-way branch migration. Our findings are consistent with previously measured or inferred rates for

  11. Synchrotron total reflection X-ray fluorescence at BL-16 microfocus beamline of Indus-2

    Energy Technology Data Exchange (ETDEWEB)

    Tiwari, M. K., E-mail: mktiwari@rrcat.gov.in; Singh, A. K., E-mail: mktiwari@rrcat.gov.in; Das, Gangadhar, E-mail: mktiwari@rrcat.gov.in; Chowdhury, Anupam, E-mail: mktiwari@rrcat.gov.in; Lodha, G. S., E-mail: mktiwari@rrcat.gov.in [Indus Synchrotrons Utilisation Division, Raja Ramanna Centre for Advanced Technology, Indore-452013 (India)

    2014-04-24

    Determination of ultra trace elements is important in many disciplines both in basic and applied sciences. Numerous applications show their importance in medical science, environmental science, materials science, food processing and semiconductor industries and in maintaining the quality control of ultra pure chemicals and reagents. We report commissioning of a synchrotron based total reflection x-ray fluorescence (TXRF) facility on the BL-16 microfocus beamline of Indus-2. This paper describes the performance of the BL-16 TXRF spectrometer and the detailed description of its capabilities through examples of measured results.

  12. Synchrotron total reflection X-ray fluorescence at BL-16 microfocus beamline of Indus-2

    International Nuclear Information System (INIS)

    Determination of ultra trace elements is important in many disciplines both in basic and applied sciences. Numerous applications show their importance in medical science, environmental science, materials science, food processing and semiconductor industries and in maintaining the quality control of ultra pure chemicals and reagents. We report commissioning of a synchrotron based total reflection x-ray fluorescence (TXRF) facility on the BL-16 microfocus beamline of Indus-2. This paper describes the performance of the BL-16 TXRF spectrometer and the detailed description of its capabilities through examples of measured results

  13. The Dynamical and Chemical Evolution of Dwarf Spheroidal Galaxies with GEAR

    CERN Document Server

    Revaz, Yves

    2011-01-01

    We present a fully parallel chemo-dynamical Tree/SPH code, GEAR, which allows to perform high resolution simulations with detailed chemical diagnostics. Starting from the public version of Gadget-2, we included the complex treatment of the baryon physics: gas cooling, star formation law, chemical evolution and supernovae feedback. We qualified the performances of GEAR with the case of dSph galaxies. GEAR conserves the total energy budget of the systems to better than 5% over 14Gyr and proved excellent convergence of the results with numerical resolution. We showed that models of dSphs in a static Euclidean space, where the expansion of the universe is neglected are valid. In addition, we tackled some of the existing open questions in the field, like the stellar mass fraction of dSphs and its link with the predicted dark matter halo mass function, the effect of the supernova feedback, the spatial distribution of the stellar populations, and the origin of the diversity in star formation histories and chemical a...

  14. Amoeba-Inspired Heuristic Search Dynamics for Exploring Chemical Reaction Paths.

    Science.gov (United States)

    Aono, Masashi; Wakabayashi, Masamitsu

    2015-09-01

    We propose a nature-inspired model for simulating chemical reactions in a computationally resource-saving manner. The model was developed by extending our previously proposed heuristic search algorithm, called "AmoebaSAT [Aono et al. 2013]," which was inspired by the spatiotemporal dynamics of a single-celled amoeboid organism that exhibits sophisticated computing capabilities in adapting to its environment efficiently [Zhu et al. 2013]. AmoebaSAT is used for solving an NP-complete combinatorial optimization problem [Garey and Johnson 1979], "the satisfiability problem," and finds a constraint-satisfying solution at a speed that is dramatically faster than one of the conventionally known fastest stochastic local search methods [Iwama and Tamaki 2004] for a class of randomly generated problem instances [ http://www.cs.ubc.ca/~hoos/5/benchm.html ]. In cases where the problem has more than one solution, AmoebaSAT exhibits dynamic transition behavior among a variety of the solutions. Inheriting these features of AmoebaSAT, we formulate "AmoebaChem," which explores a variety of metastable molecules in which several constraints determined by input atoms are satisfied and generates dynamic transition processes among the metastable molecules. AmoebaChem and its developed forms will be applied to the study of the origins of life, to discover reaction paths for which expected or unexpected organic compounds may be formed via unknown unstable intermediates and to estimate the likelihood of each of the discovered paths. PMID:26129639

  15. Synchrotron radiation-induced desorption from a NEG-coated vacuum chamber [of ESRF beamline

    CERN Document Server

    Chiggiato, P

    2001-01-01

    When the whole inner surface of a vacuum chamber is coated with a non-evaporable getter film, very low static and dynamic pressures are expected after activation. In an accelerator environment this could result in a longer beam lifetime, in a lower risk of pressure bumps, and in a lower level of bremsstrahlung radiation due to the beam-gas interactions. To substantiate these favourable characteristics a Ti- Zr-V coated stainless-steel chamber has been tested on a dedicated beamline at the ESRF. It is shown that a large reduction of the synchrotron radiation-induced desorption occurs after activation. (10 refs).

  16. Synchronization dynamics of chemically coupled cells with activator–inhibitor pathways

    Energy Technology Data Exchange (ETDEWEB)

    Guemkam Ghomsi, P. [Complex Systems and Theoretical Biology Group, Laboratory of Research on Advanced Materials and Nonlinear Science (LaRAMaNS), Department of Physics, Faculty of Science, University of Buea, P.O. Box 63, Buea (Cameroon); Laboratoire de Mécanique, Department of Physics, Faculty of Science, University of Yaoundé I, P.O. Box 812, Yaoundé (Cameroon); Moukam Kakmeni, F.M., E-mail: moukam.kakmeni@ubuea.cm [Complex Systems and Theoretical Biology Group, Laboratory of Research on Advanced Materials and Nonlinear Science (LaRAMaNS), Department of Physics, Faculty of Science, University of Buea, P.O. Box 63, Buea (Cameroon); Kofane, T.C.; Tchawoua, C. [Laboratoire de Mécanique, Department of Physics, Faculty of Science, University of Yaoundé I, P.O. Box 812, Yaoundé (Cameroon)

    2014-08-01

    Systems of interacting cells containing an activator–inhibitor pathway, regulating naturally in their inner parts their end-product concentrations through a sequence of biochemical reactions with feedback-loops: an end-product inhibition of the first substrate, and an autocatalytic activation of the end-product through an allosteric enzyme-mediated reaction are investigated. The individual cells are considered to be identical and are described by nonlinear differential equations recently proposed following the concerted transition model. The chemical and electrical coupling types, realized by exchange of metabolites across concentration of the cells are used in order to analyze the onset of phase and complete synchronization in the biochemical system. It is found that depending on the coupling nature and the range of coupling strength, cells enter into different synchronization regimes going from low-quality to high-quality synchronization. The synchronization manifold's stability is analyzed. The results are supported by numerical simulations using indicators such as the conditional Lyapunov exponents and the rate of change of the Lyapunov function. The results indicate that the system cannot completely synchronize under the single action of the chemical coupling. The combined effect of both chemical and electrical couplings is found to be of capital importance in the onset of complete synchronization and high quality synchronization. - Highlights: • We investigate the dynamics and synchronization of cells with activator–inhibitor pathways. • A complete study of fixed points' stability and bifurcations of the system is done. • It is found that chemically coupled cells only display phase synchronization. • Electrical coupling is important for complete synchronization in the coupled cells. • High quality synchronization is observed in the coupled cells.

  17. Synchronization dynamics of chemically coupled cells with activator–inhibitor pathways

    International Nuclear Information System (INIS)

    Systems of interacting cells containing an activator–inhibitor pathway, regulating naturally in their inner parts their end-product concentrations through a sequence of biochemical reactions with feedback-loops: an end-product inhibition of the first substrate, and an autocatalytic activation of the end-product through an allosteric enzyme-mediated reaction are investigated. The individual cells are considered to be identical and are described by nonlinear differential equations recently proposed following the concerted transition model. The chemical and electrical coupling types, realized by exchange of metabolites across concentration of the cells are used in order to analyze the onset of phase and complete synchronization in the biochemical system. It is found that depending on the coupling nature and the range of coupling strength, cells enter into different synchronization regimes going from low-quality to high-quality synchronization. The synchronization manifold's stability is analyzed. The results are supported by numerical simulations using indicators such as the conditional Lyapunov exponents and the rate of change of the Lyapunov function. The results indicate that the system cannot completely synchronize under the single action of the chemical coupling. The combined effect of both chemical and electrical couplings is found to be of capital importance in the onset of complete synchronization and high quality synchronization. - Highlights: • We investigate the dynamics and synchronization of cells with activator–inhibitor pathways. • A complete study of fixed points' stability and bifurcations of the system is done. • It is found that chemically coupled cells only display phase synchronization. • Electrical coupling is important for complete synchronization in the coupled cells. • High quality synchronization is observed in the coupled cells

  18. Beamline Insertions Manager at Jefferson Lab

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Michael C. [Jefferson Lab., Newport News, VA (United States)

    2015-09-01

    The beam viewer system at Jefferson Lab provides operators and beam physicists with qualitative and quantitative information on the transverse electron beam properties. There are over 140 beam viewers installed on the 12 GeV CEBAF accelerator. This paper describes an upgrade consisting of replacing the EPICS-based system tasked with managing all viewers with a mixed system utilizing EPICS and high-level software. Most devices, particularly the beam viewers, cannot be safely inserted into the beam line during high-current beam operations. Software is partly responsible for protecting the machine from untimely insertions. The multiplicity of beam-blocking and beam-vulnerable devices motivates us to try a data-driven approach. The beamline insertions application components are centrally managed and configured through an object-oriented software framework created for this purpose. A rules-based engine tracks the configuration and status of every device, along with the beam status of the machine segment containing the device. The application uses this information to decide on which device actions are allowed at any given time.

  19. Status of the LBNE Neutrino Beamline

    Energy Technology Data Exchange (ETDEWEB)

    Papadimitriou, Vaia; /Fermilab

    2011-12-01

    The Long Baseline Neutrino Experiment (LBNE) will utilize a neutrino beamline facility located at Fermilab to carry out a compelling research program in neutrino physics. The facility will aim a beam of neutrinos toward a detector placed at the Homestake Mine in South Dakota. The neutrinos are produced in a three-step process. First, protons from the Main Injector (60-120 GeV) hit a solid target and produce mesons. Then, the charged mesons are focused by a set of focusing horns into the decay pipe, towards the far detector. Finally, the mesons that enter the decay pipe decay into neutrinos. The parameters of the facility were determined taking into account several factors including the physics goals, the Monte Carlo modeling of the facility, spacial and radiological constraints and the experience gained by operating the NuMI facility at Fermilab. The initial beam power is expected to be {approx}700 kW, however some of the parameters were chosen to be able to deal with a beam power of 2.3 MW. We discuss here the status of the conceptual design and the associated challenges.

  20. Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation

    International Nuclear Information System (INIS)

    In this paper, we quantitatively investigate with atom probe tomography, the effect of temperature on the interfacial transition layer suboxide species due to the thermal oxidation of silicon. The chemistry at the interface was measured with atomic scale resolution, and the changes in chemistry and intermixing at the interface were identified on a nanometer scale. We find an increase of suboxide (SiOx) concentration relative to SiO2 and increased oxygen ingress with elevated temperatures. Our experimental findings are in agreement with reactive force field molecular dynamics simulations. This work demonstrates the direct comparison between atom probe derived chemical profiles and atomistic-scale simulations for transitional interfacial layer of suboxides as a function of temperature

  1. Molecular Dynamics Study of Thermally Augmented Nanodroplet Motion on Chemical Energy Induced Wettability Gradient Surfaces.

    Science.gov (United States)

    Chakraborty, Monojit; Chowdhury, Anamika; Bhusan, Richa; DasGupta, Sunando

    2015-10-20

    Droplet motion on a surface with chemical energy induced wettability gradient has been simulated using molecular dynamics (MD) simulation to highlight the underlying physics of molecular movement near the solid-liquid interface including the contact line friction. The simulations mimic experiments in a comprehensive manner wherein microsized droplets are propelled by the surface wettability gradient against forces opposed to motion. The liquid-wall Lennard-Jones interaction parameter and the substrate temperature are varied to explore their effects on the three-phase contact line friction coefficient. The contact line friction is observed to be a strong function of temperature at atomistic scales, confirming their experimentally observed inverse functionality. Additionally, the MD simulation results are successfully compared with those from an analytical model for self-propelled droplet motion on gradient surfaces. PMID:26381847

  2. A "partitioned leaping" approach for multiscale modeling of chemical reaction dynamics

    CERN Document Server

    Harris, L A; Clancy, Paulette; Harris, Leonard A.

    2006-01-01

    We present a novel multiscale simulation approach for modeling stochasticity in chemical reaction networks. The approach seamlessly integrates exact-stochastic and "leaping" methodologies into a single *partitioned leaping* algorithmic framework. Distinguishing characteristics of the method include automatic, dynamic and theoretically justifiable time step determination and timescale separation procedures that utilize concepts underlying the tau-leap approach [D.T. Gillespie, J. Chem. Phys. 115, 1716 (2001); D.T. Gillespie and L.R. Petzold, J. Chem. Phys. 119, 8229 (2003)] and require the definition of only three model-independent parameters. Both procedures are based on an individual (but not independent) consideration of reactions, a subtle yet significant ideological concept used in the development of previous exact-stochastic simulation methods [D.T. Gillespie, J. Comput. Phys. 22, 403 (1976); M.A. Gibson and J. Bruck, J. Phys. Chem. A 104, 1876 (2000)]. The result is a method that correctly accounts for ...

  3. Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation

    Energy Technology Data Exchange (ETDEWEB)

    Dumpala, Santoshrupa; Broderick, Scott R.; Rajan, Krishna, E-mail: krajan@iastate.edu [Department of Materials Science and Engineering and Institute for Combinatorial Discovery, Iowa State University, 2220 Hoover Hall, Ames, Iowa 50011 (United States); Khalilov, Umedjon; Neyts, Erik C. [Department of Chemistry, PLASMANT Research Group, University of Antwerp, Universiteitsplein 1, B-2610 Wilrijk-Antwerp (Belgium); Duin, Adri C. T. van [Department of Mechanical and Nuclear Engineering, Penn State University, University Park, Pennsylvania 16801 (United States); Provine, J; Howe, Roger T. [Department of Electrical Engineering, Stanford University, 420 Via Palou Mall, Stanford, California 94305 (United States)

    2015-01-05

    In this paper, we quantitatively investigate with atom probe tomography, the effect of temperature on the interfacial transition layer suboxide species due to the thermal oxidation of silicon. The chemistry at the interface was measured with atomic scale resolution, and the changes in chemistry and intermixing at the interface were identified on a nanometer scale. We find an increase of suboxide (SiOx) concentration relative to SiO{sub 2} and increased oxygen ingress with elevated temperatures. Our experimental findings are in agreement with reactive force field molecular dynamics simulations. This work demonstrates the direct comparison between atom probe derived chemical profiles and atomistic-scale simulations for transitional interfacial layer of suboxides as a function of temperature.

  4. Lattice dynamics and chemical bonding in Sb2Te3 from first-principles calculations

    International Nuclear Information System (INIS)

    Pressure effects on the lattice dynamics and the chemical bonding of the three-dimensional topological insulator, Sb2Te3, have been studied from a first-principles perspective in its rhombohedral phase. Where it is possible to compare, theory agrees with most of the measured phonon dispersions. We find that the inclusion of relativistic effects, in terms of the spin-orbit interaction, affects the vibrational features to some extend and creates large fluctuations on phonon density of state in high frequency zone. By investigations of structure and electronic structure, we analyze in detail the semiconductor to metal transition at ∼2 GPa followed by an electronic topological transition at a pressure of ∼4.25 GPa

  5. Chemical Control for Host-Parasitoid Model within the Parasitism Season and Its Complex Dynamics

    Directory of Open Access Journals (Sweden)

    Tao Wang

    2016-01-01

    Full Text Available In the present paper, we develop a host-parasitoid model with Holling type II functional response function and chemical control, which can be applied at any time of each parasitism season or pest generation, and focus on addressing the importance of the timing of application pesticide during the parasitism season or pest generation in successful pest control. Firstly, the existence and stability of both the host and parasitoid populations extinction equilibrium and parasitoid-free equilibrium have been investigated. Secondly, the effects of key parameters on the threshold conditions have been discussed in more detail, which shows the importance of pesticide application times on the pest control. Thirdly, the complex dynamics including multiple attractors coexistence, chaotic behavior, and initial sensitivity have been studied by using numerical bifurcation analyses. Finally, the uncertainty and sensitivity of all the parameters on the solutions of both the host and parasitoid populations are investigated, which can help us to determine the key parameters in designing the pest control strategy. The present research can help us to further understand the importance of timings of pesticide application in the pest control and to improve the classical chemical control and to make management decisions.

  6. Dissipative particle dynamics simulation of wettability alternation phenomena in the chemical flooding process

    Institute of Scientific and Technical Information of China (English)

    Xiaobo Li; Yuewu Liu; Jianfei Tang; Shujiao Li

    2009-01-01

    Wettability alternation phenomena is considered one of the most important enhanced oil recovery (EOR) mechanisms in the chemical flooding process and induced by the adsorption of surfactant on the rock surface. These phenomena are studied by a mesoscopic method named as dissipative particle dynamics (DPD). Both the alteration phenomena of water-wet to oil-wet and that of oil-wet to waterwet are simulated based on reasonable definition of interaction parameters between beads. The wetting hysteresis phenomenon and the process of oil-drops detachment from rock surfaces with different wettability are simulated by adding long-range external forces on the fluid particles. The simulation results show that, the oil drop is liable to spread on the oil-wetting surface and move in the form of liquid film flow, whereas it is likely to move as a whole on the waterwetting surface. There are the same phenomena occuring in wettability-alternated cases. The results also show that DPD method provides a feasible approach to the problems of seepage flow with physicochemical phenomena and can be used to study the mechanism of EOR of chemical flooding.

  7. Silver-mediated base pairings: towards dynamic DNA nanostructures with enhanced chemical and thermal stability

    Science.gov (United States)

    Swasey, Steven M.; Gwinn, Elisabeth G.

    2016-04-01

    The thermal and chemical fragility of DNA nanomaterials assembled by Watson–Crick (WC) pairing constrain the settings in which these materials can be used and how they can be functionalized. Here we investigate use of the silver cation, Ag+, as an agent for more robust, metal-mediated self-assembly, focusing on the simplest duplex building blocks that would be required for more elaborate Ag+–DNA nanostructures. Our studies of Ag+-induced assembly of non-complementary DNA oligomers employ strands of 2–24 bases, with varied base compositions, and use electrospray ionization mass spectrometry to determine product compositions. High yields of duplex products containing narrowly distributed numbers of Ag+ can be achieved by optimizing solution conditions. These Ag+-mediated duplexes are stable to at least 60 mM Mg2+, higher than is necessary for WC nanotechnology schemes such as tile assemblies and DNA origami, indicating that sequential stages of Ag+-mediated and WC-mediated assembly may be feasible. Circular dichroism spectroscopy suggests simple helical structures for Ag+-mediated duplexes with lengths to at least 20 base pairs, and further indicates that the structure of cytosine-rich duplexes is preserved at high urea concentrations. We therefore propose an approach towards dynamic DNA nanomaterials with enhanced thermal and chemical stability through designs that combine sturdy silver-mediated ‘frames’ with WC paired ‘pictures’.

  8. The dynamical and chemical evolution of dwarf spheroidal galaxies with GEAR

    Science.gov (United States)

    Revaz, Y.; Jablonka, P.

    2012-02-01

    We present the fully parallel chemo-dynamical Tree/SPH code GEAR, which allows us to perform high resolution simulations with detailed chemical diagnostics. Starting from the public version of Gadget-2, we included the complex treatment of the baryon physics: gas cooling, star formation law, chemical evolution, and supernova feedback. We qualified the performances of GEAR in the case of dwarf spheroidal galaxies (dSphs) galaxies. Our code GEAR conserves the total energy budget of the systems to better than 5% over 14 Gyr and provides an excellent convergence of the results with numerical resolution. We showed that models of dSphs in a static Euclidean space, where the expansion of the universe is neglected are valid. In addition, we tackled some existing open questions in the field, such as the stellar mass fraction of dSphs and its link to the predicted dark matter halo mass function, the effect of supernova feedback, the spatial distribution of the stellar populations, and the origin of the diversity in star formation histories and chemical abundance patterns. Strong supernova-driven winds seem incompatible with the observed metallicities and luminosities. Despite newly formed stars being preferentially found in the galaxy central parts, turbulent motions in the gas can quickly erase any metallicity gradient. The diversity in properties of dSph are related to a range of total masses, as well as a range of dispersion in the central densities, which is also seen in the halos emerging from a ΛCDM cosmogony. Appendices A and B are available in electronic form at http://www.aanda.org

  9. Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions

    International Nuclear Information System (INIS)

    We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) RPMD method uses the imaginary-time path-integral representation in the set of nuclear coordinates and electronic states to provide continuous equations of motion that describe the quantized, electronically non-adiabatic dynamics of the system. KC-RPMD preserves the favorable properties of the usual RPMD formulation in the position representation, including rigorous detailed balance, time-reversal symmetry, and invariance of reaction rate calculations to the choice of dividing surface. However, the new method overcomes significant shortcomings of position-representation RPMD by enabling the description of non-adiabatic transitions between states associated with general, many-electron wavefunctions and by accurately describing deep-tunneling processes across asymmetric barriers. We demonstrate that KC-RPMD yields excellent numerical results for a range of model systems, including a simple avoided-crossing reaction and condensed-phase electron-transfer reactions across multiple regimes for the electronic coupling and thermodynamic driving force

  10. Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions

    Energy Technology Data Exchange (ETDEWEB)

    Menzeleev, Artur R.; Bell, Franziska; Miller, Thomas F., E-mail: tfm@caltech.edu [Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125 (United States)

    2014-02-14

    We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) RPMD method uses the imaginary-time path-integral representation in the set of nuclear coordinates and electronic states to provide continuous equations of motion that describe the quantized, electronically non-adiabatic dynamics of the system. KC-RPMD preserves the favorable properties of the usual RPMD formulation in the position representation, including rigorous detailed balance, time-reversal symmetry, and invariance of reaction rate calculations to the choice of dividing surface. However, the new method overcomes significant shortcomings of position-representation RPMD by enabling the description of non-adiabatic transitions between states associated with general, many-electron wavefunctions and by accurately describing deep-tunneling processes across asymmetric barriers. We demonstrate that KC-RPMD yields excellent numerical results for a range of model systems, including a simple avoided-crossing reaction and condensed-phase electron-transfer reactions across multiple regimes for the electronic coupling and thermodynamic driving force.

  11. Computational modelling of the complex dynamics of chemically blown polyurethane foam

    Science.gov (United States)

    Ireka, I. E.; Niedziela, D.; Schäfer, K.; Tröltzsch, J.; Steiner, K.; Helbig, F.; Chinyoka, T.; Kroll, L.

    2015-11-01

    This study presents computational analysis of the complex dynamics observed in chemically blown polyurethane foams during reaction injection molding process. The mathematical formulation introduces an experimentally motivated non-divergence free setup for the continuity equations which reflects the self expanding behaviour observed in the physical system. The foam growth phenomena which is normally initiated by adequate pre-mixing of necessary reactant polymers, leading to an exothermic polymerization reaction, bubble nucleation, and gas formation, is captured numerically. We assume the dependence of material viscosity on the degree of cure/polymerization, gas volume fraction, and temperature as well as non-dependence of mixture density on pressure. The set of unsteady nonlinear coupled partial differential equations describing the dynamics of the system are solved numerically for state variables using finite volume techniques such that the front of the flow is tracked with high resolution interface capturing schemes. Graphical representation of the foam volume fraction, evolution of foam heights, and temperature distributions is presented. Results from our simulations are validated with experimental data. These results show good quantitative agreement with observations from experiments.

  12. A hard X-ray nanoprobe beamline for nanoscale microscopy

    International Nuclear Information System (INIS)

    The Hard X-ray Nanoprobe Beamline is a precision platform for scanning probe and full-field microscopy with 3–30 keV X-rays. A combination of high-stability X-ray optics and precision motion sensing and control enables detailed studies of the internal features of samples with resolutions approaching 30 nm. The Hard X-ray Nanoprobe Beamline (or Nanoprobe Beamline) is an X-ray microscopy facility incorporating diffraction, fluorescence and full-field imaging capabilities designed and operated by the Center for Nanoscale Materials and the Advanced Photon Source at Sector 26 of the Advanced Photon Source at Argonne National Laboratory. This facility was constructed to probe the nanoscale structure of biological, environmental and material sciences samples. The beamline provides intense focused X-rays to the Hard X-ray Nanoprobe (or Nanoprobe) which incorporates Fresnel zone plate optics and a precision laser sensing and control system. The beamline operates over X-ray energies from 3 to 30 keV, enabling studies of most elements in the periodic table, with a particular emphasis on imaging transition metals

  13. Emittance Measurement for Beamline Extension at the PET Cyclotron

    Directory of Open Access Journals (Sweden)

    Sae-Hoon Park

    2016-01-01

    Full Text Available Particle-induced X-ray emission is used for determining the elemental composition of materials. This method uses low-energy protons (of several MeV, which can be obtained from high-energy (of tens MeV accelerators. Instead of manufacturing an accelerator for generating the MeV protons, the use of a PET cyclotron has been suggested for designing the beamline for multipurpose applications, especially for the PIXE experiment, which has a dedicated high-energy (of tens MeV accelerator. The beam properties of the cyclotron were determined at this experimental facility by using an external beamline before transferring the ion beam to the experimental chamber. We measured the beam profile and calculated the emittance using the pepper-pot method. The beam profile was measured as the beam current using a wire scanner, and the emittance was measured as the beam distribution at the beam dump using a radiochromic film. We analyzed the measurement results and are planning to use the results obtained in the simulations of external beamline and aligned beamline components. We will consider energy degradation after computing the beamline simulation. The experimental study focused on measuring the emittance from the cyclotron, and the results of this study are presented in this paper.

  14. The SLS Beamlines Data Acquisition and Control System

    CERN Document Server

    Krempasky, J; Vermeulen, D; Maden, D; Korhonen, T T; Portmann, W; Hunt, S; Abela, R; Muntwiler, M

    2001-01-01

    On December 15th the Swiss Light Source (SLS) produced a stored beam for the first time. This important milestone was achieved in a very tight time schedule. The fact that all major systems are controlled by Epics made this challenge feasible. In the first phase there are four beamlines: two for the surface science community, one for powder and surface diffraction and computed micro-tomography, and the last one for protein crystallography. All of them are equipped with insertion devices, which users want to treat as active sub-systems like a monochromator or experimental station. The beamline control systems are based on the same hardware and software technology as is the machine. This implies extensive use of Personal Computers running Linux RedHat 6.2 and VME systems (PowerPC). The advantage of this choice is a staightforward implementation of the insertion devices into the beamline and experiment framework. Although the experiment Application Program Interfaces differ from beamline to beamline, the standar...

  15. Positron separators in Superomega muon beamline at J-PARC

    Energy Technology Data Exchange (ETDEWEB)

    Ikedo, Y., E-mail: ikedo@post.kek.jp [Institute of Materials and Structure Science, High Energy Accelerator Research Organization, Tokai Campus, 230-1 Shirakata, Tokai, Ibaraki 319-1106 (Japan); Japan Proton Accelerator Research Complex, 2-4 Shirakata-Shirane, Tokai, Ibaraki 319-1195 (Japan); Miyake, Y.; Shimomura, K.; Strasser, P.; Kawamura, N.; Nishiyama, K.; Makimura, S.; Fujimori, H.; Koda, A.; Nakamura, J.; Nagatomo, T.; Kobayashi, Y. [Institute of Materials and Structure Science, High Energy Accelerator Research Organization, Tokai Campus, 230-1 Shirakata, Tokai, Ibaraki 319-1106 (Japan); Japan Proton Accelerator Research Complex, 2-4 Shirakata-Shirane, Tokai, Ibaraki 319-1195 (Japan); Adachi, T. [Faculty of Science, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-0501 (Japan); Pant, A.D. [Interdisciplinary Graduate School of Medicine and Engineering, Yamanashi University, 4-3-11 Takeda, Kofu 400-8511 (Japan); Ogitsu, T.; Nakamoto, T.; Sasaki, K.; Ohata, H.; Okada, R.; Yamamoto, A. [Cryogenics Science Center, High Energy Accelerator Research Organization (KEK), 1-1 Oho, Tsukuba, Ibaraki 305-0501 (Japan); Japan Proton Accelerator Research Complex, 2-4 Shirakata-Shirane, Tokai, Ibaraki 319-1195 (Japan); and others

    2013-12-15

    Highlights: • Three stage positron separators was installed onto the U-line in the MLF/J-PARC. • The separators can be applied 400 kV to the both electrodes. • The separators were tested and were confirmed to successfully eliminate the positrons from the beam. -- Abstract: A positron separator is one of the essential components of a muon beamline to eliminate contamination in the beam, mainly positrons that have the same momentum as muons and are transported together with the beam. In order to eliminate positrons efficiently, we selected a Wien filter type three-stage positron separator for the new muon beamline, called Superomega, that is under construction in the Materials and Life Science Experimental Facility (MLF) of the Japan Accelerator Research Complex (J-PARC). The Superomega muon beamline is the second muon beamline at MLF/J-PARC, and started operation in October of 2012. Here, we report on the features and the test results of the positron separators installed in the Superomega muon beamline.

  16. Dynamic three-dimensional micropatterned cell co-cultures within photocurable and chemically degradable hydrogels.

    Science.gov (United States)

    Sugiura, Shinji; Cha, Jae Min; Yanagawa, Fumiki; Zorlutuna, Pinar; Bae, Hojae; Khademhosseini, Ali

    2016-08-01

    In this paper we report on the development of dynamically controlled three-dimensional (3D) micropatterned cellular co-cultures within photocurable and chemically degradable hydrogels. Specifically, we generated dynamic co-cultures of micropatterned murine embryonic stem (mES) cells with human hepatocellular carcinoma (HepG2) cells within 3D hydrogels. HepG2 cells were used due to their ability to direct the differentiation of mES cells through secreted paracrine factors. To generate dynamic co-cultures, mES cells were first encapsulated within micropatterned photocurable poly(ethylene glycol) (PEG) hydrogels. These micropatterned cell-laden PEG hydrogels were subsequently surrounded by calcium alginate (Ca-Alg) hydrogels containing HepG2 cells. After 4 days, the co-culture step was halted by exposing the system to sodium citrate solution, which removed the alginate gels and the encapsulated HepG2 cells. The encapsulated mES cells were then maintained in the resulting cultures for 16 days and cardiac differentiation was analysed. We observed that the mES cells that were exposed to HepG2 cells in the co-cultures generated cells with higher expression of cardiac genes and proteins, as well as increased spontaneous beating. Due to its ability to control the 3D microenvironment of cells in a spatially and temporally regulated manner, the method presented in this study is useful for a range of cell-culture applications related to tissue engineering and regenerative medicine. Copyright © 2013 John Wiley & Sons, Ltd. PMID:24170301

  17. Support for the Advanced Polymers Beamline at the National Synchrotron Light Source

    Energy Technology Data Exchange (ETDEWEB)

    Hsiao, Benjamin S [Stony Brook Univeristy

    2008-10-01

    The primary focus of the X27C beamline is to investigate frontier polymer science and engineering problems with emphasis on real-time studies of structures, morphologies and dynamics from atomic, nanoscopic, microscopic to mesoscopic scales using simultaneous small-angle X-ray scattering (SAXS) and wide-angle X-ray diffraction (WAXD) techniques. The scientific merit of this project is as follows. Currently, many unique sample chambers for in-situ synchrotron studies, developed by the PI (B. Hsiao) and Co-PI (B. Chu), are available for general users of X27C at NSLS. These instruments include a gel/melt spinning apparatus, a continuous fiber drawing apparatus, a tensile stretching apparatus, a high pressure X-ray cell using supercritical carbon dioxide, a parallel plate strain-controlled shear stage and a dynamic rheometer for small-strain oscillatory deformation study. Based on the use of these instruments in combination with synchrotron X-rays, many new insights into the relationships between processing and structure have been obtained in recent years. The broader impact of this project is as follows. The X27C beamline is the first synchrotron facility in the United States dedicated to chemistry/materials research (with emphasis on polymers). The major benefit of this facility to the materials community is that no extensive synchrotron experience and equipment preparation are required from general users to carry out cutting-edge experiments.

  18. RISING beamline (BL28XU) for rechargeable battery analysis

    International Nuclear Information System (INIS)

    The BL28XU beamline, dedicated to rechargeable battery analysis, is described. The newly installed BL28XU beamline at SPring-8 is dedicated to in situ structural and electronic analysis of rechargeable batteries. It supports the time range (1 ms to 100 s) and spatial range (1 µm to 1 mm) needed for battery analysis. Electrochemical apparatus for battery charging and discharging are available in experimental hutches and in a preparation room. Battery analysis can be carried out efficiently and effectively using X-ray diffraction, X-ray absorption fine-structure analysis and hard X-ray photoelectron spectroscopy. Here, the design and performance of the beamline are described, and preliminary results are presented

  19. Simulating the Beam-line at CERN's ISOLDE Experiment

    CERN Document Server

    McGrath, Casey

    2013-01-01

    Maximizing the optical matching along portions of the ISOLDE beam-line and automating this procedure will make it easier for scientists to determine what the strengths of the electrical elds of each beam-line element should be in order to reduce particle loss. Simulations are run using a program called MAD-X, however, certain issues were discovered that hindered an immediate success of the simulations. Specifically, the transfer matrices for electrostatic components like the switchyards, kickers, and electric quadrupoles were missing from the original coding. The primary aim of this project was to design these components using AutoCAD and then extract the transfer matrices using SIMION. Future work will then implement these transfer matrices into the MAD-X code to make the simulations of the beam-line more accurate.

  20. Upgrade of the Photon Beamline Control System on the SRS

    CERN Document Server

    Martlew, B G; Cox, G; Heath, P W; Heron, M T; Oates, A; Rawlinson, W R; Sharp, C D

    2001-01-01

    The SRS is a 2GeV synchrotron light source with 14 beamlines serving approximately 34 experimental stations. Control of the major elements of the beamlines (vacuum pumps, gauges, valves and radiation stops) is the responsibility of the main SRS Control System. As part of the long-term upgrade plan for the SRS Control System a large programme of work has been undertaken to modernize beamline control. This work included: development of Linux based PC front end computers to interface to the existing CAMAC I/O system, replacement of the user interface by graphical synoptic diagrams running on Windows NT PCs, development of an ActiveX control for parameter display/control and a cache server to reduce loading on the rest of the control system. This paper describes the major components of the project; the techniques used to manage the new PCs and discusses some of the problems encountered during development.

  1. Electron dumps for ITER HNB and DNB beamlines

    International Nuclear Information System (INIS)

    The negative ion accelerators that produce the high-energy particle beams for the neutral injection systems for the International Tokamak Experimental Reactor (ITER) also produce unwanted particles such as electrons. These electrons are emitted in a wide angular spectrum that allows some of them to directly intercept sensitive beamline components such as the cryogenic pumps. As the electrons are also subject to backscattering, indirect interception always occurs. In this article the electron spectra produced by the Heating Neutral Beam (HNB) and Diagnostic Neutral Beam (DNB) accelerators are calculated. It is shown that these are very different. It is proposed to install electron dumps in the beamlines to intercept electron power directed towards inconvenient places in the HNB and DNB beamlines.

  2. Development and tests of a new prototype detector for the XAFS beamline at Elettra Synchrotron in Trieste

    CERN Document Server

    Fabiani, S; Baldazzi, G; Bellutti, P; Bertuccio, G; Bruschi, M; Bufon, J; Carrato, S; Castoldi, A; Cautero, G; Ciano, S; Cicuttin, A; Crespo, M L; Santos, M Dos; Gandola, M; Giacomini, G; Giuressi, D; Guazzoni, C; Menk, R H; Niemela, J; Olivi, L; Picciotto, A; Piemonte, C; Rashevskaya, I; Rachevski, A; Rignanese, L P; Sbrizzi, A; Schillani, S; Vacchi, A; Garcia, V Villaverde; Zampa, G; Zampa, N; Zorzi, N

    2016-01-01

    The XAFS beamline at Elettra Synchrotron in Trieste combines X-ray absorption spectroscopy and X-ray diffraction to provide chemically specific structural information of materials. It operates in the energy range 2.4-27 keV by using a silicon double reflection Bragg monochromator. The fluorescence measurement is performed in place of the absorption spectroscopy when the sample transparency is too low for transmission measurements or the element to study is too diluted in the sample. We report on the development and on the preliminary tests of a new prototype detector based on Silicon Drift Detectors technology and the SIRIO ultra low noise front-end ASIC. The new system will be able to reduce drastically the time needed to perform fluorescence measurements, while keeping a short dead time and maintaining an adequate energy resolution to perform spectroscopy. The custom-made silicon sensor and the electronics are designed specifically for the beamline requirements.

  3. Distributed control of protein crystallography beamline 5.0 using CORBA

    International Nuclear Information System (INIS)

    The Protein Crystallography Beamline at Berkeley Lab's Advanced Light Source is a facility that is being used to solve the structure of proteins. The software that is being used to control this beamline uses Java for user interface applications which communicate via CORBA with workstations that control the beamline hardware. We describe the software architecture for the beamline and our experiences after two years of operation

  4. Distributed control of protein crystallography beamline 5.0 using CORBA

    OpenAIRE

    Timossi, Chris

    1999-01-01

    The Protein Crystallography Beamline at Berkeley Lab's Advanced Light Source is a facility that is being used to solve the structure of proteins. The software that is being used to control this beamline uses Java for user interface applications which communicate via CORBA with workstations that control the beamline hardware. We describe the software architecture for the beamline and our experiences after two years of operation.

  5. The Pharmaceutical Industry Beamline of Pharmaceutical Consortium for Protein Structure Analysis

    CERN Document Server

    Nishijima, K

    2002-01-01

    The Pharmaceutical Industry Beamline was constructed by the Pharmaceutical Consortium for Protein Structure Analysis which was established in April 2001. The consortium is composed of 22 pharmaceutical companies affiliating with the Japan Pharmaceutical Manufacturers Association. The beamline is the first exclusive on that is owned by pharmaceutical enterprises at SPring-8. The specification and equipments of the Pharmaceutical Industry Beamline is almost same as that of RIKEN Structural Genomics Beamline I and II. (author)

  6. The Pharmaceutical Industry Beamline of Pharmaceutical Consortium for Protein Structure Analysis

    International Nuclear Information System (INIS)

    The Pharmaceutical Industry Beamline was constructed by the Pharmaceutical Consortium for Protein Structure Analysis which was established in April 2001. The consortium is composed of 22 pharmaceutical companies affiliating with the Japan Pharmaceutical Manufacturers Association. The beamline is the first exclusive on that is owned by pharmaceutical enterprises at SPring-8. The specification and equipments of the Pharmaceutical Industry Beamline is almost same as that of RIKEN Structural Genomics Beamline I and II. (author)

  7. Kinematic mounting systems for NSLS beamlines and experiments

    International Nuclear Information System (INIS)

    Methods for kinematically mounting equipment are well established, but applications at synchrotron radiation facilities are subject to constraints not always encountered in more traditional laboratory settings. Independent position adjustment of beamline components can have significant benefits in terms of minimizing time spent aligning, and maximizing time spent acquiring data. In this paper, we use examples taken from beamlines at the NSLS to demonstrate approaches for optimization of the reproducibility, stability, excursion, and set-up time for various situations. From our experience, we extract general principles which we hope will be useful for workers at other synchrotron radiation facilities. 7 refs., 4 figs

  8. The Materials Science beamline upgrade at the Swiss Light Source.

    Science.gov (United States)

    Willmott, P R; Meister, D; Leake, S J; Lange, M; Bergamaschi, A; Böge, M; Calvi, M; Cancellieri, C; Casati, N; Cervellino, A; Chen, Q; David, C; Flechsig, U; Gozzo, F; Henrich, B; Jäggi-Spielmann, S; Jakob, B; Kalichava, I; Karvinen, P; Krempasky, J; Lüdeke, A; Lüscher, R; Maag, S; Quitmann, C; Reinle-Schmitt, M L; Schmidt, T; Schmitt, B; Streun, A; Vartiainen, I; Vitins, M; Wang, X; Wullschleger, R

    2013-09-01

    The Materials Science beamline at the Swiss Light Source has been operational since 2001. In late 2010, the original wiggler source was replaced with a novel insertion device, which allows unprecedented access to high photon energies from an undulator installed in a medium-energy storage ring. In order to best exploit the increased brilliance of this new source, the entire front-end and optics had to be redesigned. In this work, the upgrade of the beamline is described in detail. The tone is didactic, from which it is hoped the reader can adapt the concepts and ideas to his or her needs. PMID:23955029

  9. Optics Concept for a Pair of Undulator Beamlines for MX*

    OpenAIRE

    Berman, L. E.; Allaire, M; Chance, M R; Hendrickson, W A; Héroux, A; Jakoncic, J.; Liu, Q.; Orville, A.M.; Robinson, H.H.; Schneider, D. K.; SHI, W.; Soares, A.S.; Stojanoff, V.; Stoner-Ma, D.; Sweet, R M

    2011-01-01

    We describe a concept for x-ray optics to feed a pair of macromolecular crystallography (MX) beamlines which view canted undulator radiation sources in the same storage ring straight section. It can be deployed at NSLS-II and at other low-emittance third-generation synchrotron radiation sources where canted undulators are permitted, and makes the most of these sources and beamline floor space, even when the horizontal angle between the two canted undulator emissions is as little as 1-2 mrad. ...

  10. A database based B/S design and implementation for beamline station control system

    International Nuclear Information System (INIS)

    It describes a database based B/S design and implementation for beamline station control system. The database is to establish a reasonable and effective data-sharing platform that storage the static properties of control device and the history of beamline running and also provide management and data retrieval platform of the beamline control system for engineers. (authors)

  11. Chemical crosslinking and mass spectrometry studies of the structure and dynamics of membrane proteins and receptors.

    Energy Technology Data Exchange (ETDEWEB)

    Haskins, William E.; Leavell, Michael D.; Lane, Pamela; Jacobsen, Richard B.; Hong, Joohee; Ayson, Marites J.; Wood, Nichole L.; Schoeniger, Joseph S.; Kruppa, Gary Hermann; Sale, Kenneth L.; Young, Malin M.; Novak, Petr

    2005-03-01

    Membrane proteins make up a diverse and important subset of proteins for which structural information is limited. In this study, chemical cross-linking and mass spectrometry were used to explore the structure of the G-protein-coupled photoreceptor bovine rhodopsin in the dark-state conformation. All experiments were performed in rod outer segment membranes using amino acid 'handles' in the native protein sequence and thus minimizing perturbations to the native protein structure. Cysteine and lysine residues were covalently cross-linked using commercially available reagents with a range of linker arm lengths. Following chemical digestion of cross-linked protein, cross-linked peptides were identified by accurate mass measurement using liquid chromatography-fourier transform mass spectrometry and an automated data analysis pipeline. Assignments were confirmed and, if necessary, resolved, by tandem MS. The relative reactivity of lysine residues participating in cross-links was evaluated by labeling with NHS-esters. A distinct pattern of cross-link formation within the C-terminal domain, and between loop I and the C-terminal domain, emerged. Theoretical distances based on cross-linking were compared to inter-atomic distances determined from the energy-minimized X-ray crystal structure and Monte Carlo conformational search procedures. In general, the observed cross-links can be explained by re-positioning participating side-chains without significantly altering backbone structure. One exception, between C3 16 and K325, requires backbone motion to bring the reactive atoms into sufficient proximity for cross-linking. Evidence from other studies suggests that residues around K325 for a region of high backbone mobility. These findings show that cross-linking studies can provide insight into the structural dynamics of membrane proteins in their native environment.

  12. Spectroscopic Studies of Azide compounds: Thermochemistry, Chemical Kinetics and Photodissociation Dynamics

    Science.gov (United States)

    Quinto Hernandez, Alfredo

    Some of the most difficult chemical systems, either to observe or produce in significant quantities, are polynitrogen molecules. One example of this type of molecules in the early stages of investigation is cyclic-N3, whose molecular geometry and promising technological applications have attracted our attention to define optimal experimental conditions for being photoproduced. High-resolution synchrotron-radiation-based Photoionization Mass Spectrometry (PIMS) was applied to study the dissociative photoionization of three azide precursors for cyclic-N3; chlorine azide (ClN3), hydrogen azide (HN3), and methyl azide (CH3N3). In our attempts to detect cyclic-N3, the thermochemistry derived in the PIMS studies stimulated our work to perform photodissociation dynamics experiments of CH3N3 at 193 nm using Photofragment Translational Spectroscopy (PTS) with electron impact (EI) detection under collision-free conditions, and chemical kinetic studies based on Infrared Spectroscopy (IR) in matrix-isolated ices formed from rare gases (Argon, Nitrogen and Xenon). PTS experiments lead us to derive the branching ratio between reactions CH 3+N3 (radical channel) vs CH3N+N2 (molecular channel), and to conclude that cyclic-N3 is the dominant product in the radical channel. In contrast, in the matrix isolation experiments we found no evidence of the radical channel, possibly due to barrier-less recombination. However, since no mechanistic reports of methyl azide dissociation exist at these conditions, these studies could have significant implications for future experiments addressed to detect cylic-N3 under matrix environments.

  13. Outline of micro-XAFS system installed at the synchrotron soft X-ray beamline

    International Nuclear Information System (INIS)

    The present report summarizes the outline and details of synchrotron soft X-ray micro-XAFS (X-ray absorption fine structure) system installed at the synchrotron beamline (BL-27A) of the Photon Factory (PF), High Energy Accelerator Research Organization (KEK). The system was installed for the purpose of measuring morphology, element-selective and chemical-state-selective mappings of solid surfaces at micrometer or nanometer scale. In this report, the detailed outlines, specification, and operation manual are firstly described. Then the experimental data about the observations on Si micro-pattern and estimation of spatial resolution using ultraviolet light are presented. Preliminary experimental results for chemical-state-selective mapping of Si/SiO2 micro-patterns using synchrotron radiation are also presented. (author)

  14. Contents of chemical elements in stomach during prenatal development: different age-dependent dynamical changes and their significance

    Institute of Scientific and Technical Information of China (English)

    Shao-Fan Hou; Hai-Rong Li; Li-Zhen Wang; De-Zhu Li; Lin-Sheng Yang; Chong-Zheng Li

    2003-01-01

    AIM: To observe dynamic of different chemical elements in stomach tissue during fetal development.METHODS: To determine contents of the 21 chemical elements in each stomach samples from fetus aging four to ten months. The content values were compared to those from adult tissue samples, and the values for each month group were also analyzed for dynamic changes.RESULTS: Three representations were found regarding the relationship between contents of the elements and ages of the fetus, including the positive correlative (K), reversely correlative (Na, Ca, P, Al, Cu, Zn, Fe, Mn, Cr, Sr, Li, Cd, Ba,Se ) and irrelevant groups (Mg, Co, Ni, V, Pb, Ti).CONCLUSION: The chemical elements' contents in stomach tissues were found to change dynamically with the stomach weights. The age-dependent representations for different chemical elements during the prenatal development may be of some significance for assessing development of fetal stomach and some chemical elements. The data may be helpful for the nutritional balance of fetus and mothers during prenatal development and even the perinatal stages.

  15. Application of dynamic Bayesian network to risk analysis of domino effects in chemical infrastructures

    International Nuclear Information System (INIS)

    A domino effect is a low frequency high consequence chain of accidents where a primary accident (usually fire and explosion) in a unit triggers secondary accidents in adjacent units. High complexity and growing interdependencies of chemical infrastructures make them increasingly vulnerable to domino effects. Domino effects can be considered as time dependent processes. Thus, not only the identification of involved units but also their temporal entailment in the chain of accidents matter. More importantly, in the case of domino-induced fires which can generally last much longer compared to explosions, foreseeing the temporal evolution of domino effects and, in particular, predicting the most probable sequence of accidents (or involved units) in a domino effect can be of significance in the allocation of preventive and protective safety measures. Although many attempts have been made to identify the spatial evolution of domino effects, the temporal evolution of such accidents has been overlooked. We have proposed a methodology based on dynamic Bayesian network to model both the spatial and temporal evolutions of domino effects and also to quantify the most probable sequence of accidents in a potential domino effect. The application of the developed methodology has been demonstrated via a hypothetical fuel storage plant. - Highlights: • A Dynamic Bayesian Network methodology has been developed to model domino effects. • Considering time-dependencies, both spatial and temporal evolutions of domino effects have been modeled. • The concept of most probable sequence of accidents has been proposed instead of the most probable combination of accidents. • Using backward analysis, the most vulnerable units have been identified during a potential domino effect. • The proposed methodology does not need to identify a unique primary unit (accident) for domino effect modeling

  16. Dynamics, chemical properties and bioavailability of DOC in an early successional catchment

    Directory of Open Access Journals (Sweden)

    U. Risse-Buhl

    2013-07-01

    Full Text Available The dynamics of dissolved organic carbon (DOC have been intensively studied in mature ecosystems, but little is known about DOC dynamics and the significance of DOC as a substrate for microbial activity in early-successional catchments. We determined the concentration, chemical composition, source, radiocarbon age, and bioavailability of DOC along the hydrological flow path from soil solution to a downstream pond in a recently constructed catchment (Chicken Creek Catchment, Germany. Soil solution, upwelling ground water, stream water, subsurface water in an alluvial fan, and pond water all had high DOC concentrations (averages: 6.0–11.6 mg DOC L–1, despite small carbon stocks in both vegetation and soil of the catchment. Solid-state CPMAS 13C NMR of DOC in upwelling ground water revealed a higher proportion of aromatic compounds (32% and a lower proportion of carbohydrates (33% than in pond water (18% and 45%, respectively. The average 14C age of DOC in upwelling ground water was 2600 to 2900 yr, while organic matter of the Quaternary substrate of the catchment had a 14C age of 3000 to 16 000 yr. Both the 14C age data and 13C NMR spectra suggest that DOC partly derived from organic matter of the Quaternary substrate (about 40 to 90% of the C in the DOC, indicating that both recent and old C of the DOC can support microbial activity during early ecosystem succession. However, in a 70 day incubation experiment, only about 11% of the total DOC was found to be bioavailable. This proportion was irrespective of the water type. Origin of the microbial communities within the catchment (enriched from soil, stream sediment or pond water also had only a marginal effect on overall DOC utilization.

  17. Dynamics, chemical properties and bioavailability of DOC in an early successional catchment

    Directory of Open Access Journals (Sweden)

    U. Risse-Buhl

    2013-01-01

    Full Text Available The dynamics of dissolved organic carbon (DOC have been intensively studied in mature ecosystems, but little is known about DOC dynamics and the significance of DOC as a substrate for microbial activity in early-successional catchments. We determined the concentration, chemical composition, source, radiocarbon age, and bioavailability of DOC along the hydrological flow path from soil solution to a downstream pond in a recently constructed catchment (Chicken Creek Catchment, Germany. Soil solution, upwelling ground water, subsurface water in an alluvial fan, and pond water all had high DOC concentrations (averages of 6.0–11.6 mg DOC L−1, despite small carbon stocks in either vegetation or soil of the early-successional catchment. The mean 14C age of DOC in upwelling ground water was 2600 to 2800 yr. Solid-state CPMAS 13C NMR revealed a higher proportion of aromatic compounds (32% and a lower proportion of carbohydrates (33% in upwelling ground water than in pond water (18% and 45%, respectively. The 14C age and 13C NMR spectra suggest that DOC was partly mobilized from charred organic matter of the Quaternary substrate. In an experimental 70-days incubation experiment, 20% of the total DOC was found to be bioavailable, irrespective of the water type. Origin of microbial communities (enriched from soil, stream sediment or pond water had only marginal effects on overall DOC utilization. Overall, these data suggest that the old DOC can support microbial activity during early ecosystem succession to some extent, although the largest fraction is recalcitrant DOC that is exported from the catchment once it has been mobilized.

  18. Dynamics, chemical properties and bioavailability of DOC in an early successional catchment

    Science.gov (United States)

    Risse-Buhl, U.; Hagedorn, F.; Dümig, A.; Gessner, M. O.; Schaaf, W.; Nii-Annang, S.; Gerull, L.; Mutz, M.

    2013-07-01

    The dynamics of dissolved organic carbon (DOC) have been intensively studied in mature ecosystems, but little is known about DOC dynamics and the significance of DOC as a substrate for microbial activity in early-successional catchments. We determined the concentration, chemical composition, source, radiocarbon age, and bioavailability of DOC along the hydrological flow path from soil solution to a downstream pond in a recently constructed catchment (Chicken Creek Catchment, Germany). Soil solution, upwelling ground water, stream water, subsurface water in an alluvial fan, and pond water all had high DOC concentrations (averages: 6.0-11.6 mg DOC L-1), despite small carbon stocks in both vegetation and soil of the catchment. Solid-state CPMAS 13C NMR of DOC in upwelling ground water revealed a higher proportion of aromatic compounds (32%) and a lower proportion of carbohydrates (33%) than in pond water (18% and 45%, respectively). The average 14C age of DOC in upwelling ground water was 2600 to 2900 yr, while organic matter of the Quaternary substrate of the catchment had a 14C age of 3000 to 16 000 yr. Both the 14C age data and 13C NMR spectra suggest that DOC partly derived from organic matter of the Quaternary substrate (about 40 to 90% of the C in the DOC), indicating that both recent and old C of the DOC can support microbial activity during early ecosystem succession. However, in a 70 day incubation experiment, only about 11% of the total DOC was found to be bioavailable. This proportion was irrespective of the water type. Origin of the microbial communities within the catchment (enriched from soil, stream sediment or pond water) also had only a marginal effect on overall DOC utilization.

  19. Front end for high-repetition rate thin disk-pumped OPCPA beamline at ELI-beamlines

    Science.gov (United States)

    Green, Jonathan T.; Novák, Jakub; Antipenkov, Roman; Batysta, František; Zervos, Charalampos; Naylon, Jack A.; Mazanec, TomáÅ.¡; Horáček, Martin; Bakule, Pavel; Rus, Bedřich

    2015-02-01

    The ELI-Beamlines facility, currently under construction in Prague, Czech Republic, will house multiple high power laser systems with varying pulse energies, pulse durations, and repetition rates. Here we present the status of a high repetition rate beamline currently under construction with target parameters of 20 fs pulse duration, 100 mJ pulse energy, and 1 kHz repetition rate. Specifically we present the Yb:YAG thin disk lasers which are intended to pump picosecond OPCPA, synchronization between pump and signal pulses in the OPCPA, and the first stages of OPCPA.

  20. Planetary Nebulae as Probes of the Chemical Evolution of Dynamically Hot Systems

    OpenAIRE

    Michael G. Richer; McCall, Marshall L.

    2004-01-01

    The measurement of chemical abundances in planetary nebulae in nearby galaxies is now relatively straightforward. The challenge is to use these chemical abundances to infer the chemical evolution of their host galaxies. At this point, our understanding of chemical evolution based upon planetary nebulae in galaxies without star formation is strongly coupled to our understanding of the relationship between the chemical abundances in stars and planetary nebulae in the Milky Way bulge. Supposing ...

  1. Justification for the development of a bending magnet beamline at sector 10 at the APS.

    Energy Technology Data Exchange (ETDEWEB)

    Kemner, K. M.; Biosciences Division

    2006-09-18

    The long-planned and much-needed merger of EnviroCAT into the Materials Research Collaborative Access Team (MR-CAT) will provide dedicated state-of-the-art facilities that are critical to research on a broad range of issues in environmental sciences. These CATs will focus on developing a bending magnet (BM) beamline for x-ray absorption fine structure (XAFS) and micro x-ray analysis of environmental samples through integration with existing insertion device (ID) capabilities in XAFS, micro x-ray analysis, and x-ray scattering. In addition, the expanded MR-CAT will serve as the hub of personnel and laboratory infrastructure support for molecular environmental science and biogeochemical science at the Advanced Photon Source (APS). In conjunction with the merger of EnviroCAT into MR-CAT, the US Environmental Protection Agency (EPA) will become a member institution of MR-CAT, joining the present members (University of Notre Dame, Illinois Institute of Technology, University of Florida, British Petroleum, and Argonne's Chemical Engineering and Biosciences Division). The motivation for blending capabilities meeting the needs of EnviroCAT users into the MR-CAT facilities is the explosion of synchrotron-radiation-based research in the field known as molecular environmental science (MES). This research is driven largely by the need to remediate contaminated environmental materials and to understand the scientific foundations that govern contaminant transport in the environment. Synchrotron radiation is playing a crucial role in solving environmental science problems by offering x-ray-based analytical techniques for detailed molecular- and atomic-level studies of these systems. This document focuses on the scientific justification for developing a specific type of BM beamline capability at Sector 10 for XAFS and micro x-ray analysis to support the growing MES community. However, the modification of Sector 10 will meet other future needs by providing (1) an existing

  2. The imprint of satellite accretion on the chemical and dynamical properties of disc galaxies

    CERN Document Server

    Ruiz-Lara, T; Gibson, B K; Pérez, I; Florido, E; Minchev, I; Sánchez-Blázquez, P

    2015-01-01

    Aims: We study the effects of the cosmological assembly history on the chemical and dynamical properties of the discs of spiral galaxies as a function of radius. Methods: We make use of the simulated Milky-Way mass, fully-cosmological discs, from {\\tt RaDES} (Ramses Disc Environment Study). We analyse their assembly history by examining the proximity of satellites to the galactic disc, instead of their merger trees, to better gauge which satellites impact the disc. We present stellar age and metallicity profiles, Age-Metallicity Relation (AMR), Age-Velocity dispersion Relation (AVR), and Stellar Age Distribution (SAD) in several radial bins for the simulated galaxies. Results: Assembly histories can be divided into three different stages: i) a merger dominated phase, when a large number of mergers with mass ratios of $\\sim$1:1 take place (lasting $\\sim$3.2$\\pm$0.4 Gyr on average); ii) a quieter phase, when $\\sim$1:10 mergers take place (lasting $\\sim$4.4$\\pm$2.0 Gyr) - these two phases are able to kinematical...

  3. Ultrafast Nanocrystals Decorated Micromotors for On-Site Dynamic Chemical Processes.

    Science.gov (United States)

    Jurado-Sánchez, B; Wang, J; Escarpa, A

    2016-08-01

    CdS-polyaniline-Pt and ZnS-polyaniline-Pt micromotors have been synthesized and characterized. The nanocrystals are generated "in situ" during the template electrosynthesis of the micromotors while being simultaneously trapped in the polymeric network, generating a hybrid structure. The presence of nanocrystal "edges" in the inner polyaniline layer result in a rough Pt catalytic surface and enhanced electron transfer for highly efficient bubble propulsion at remarkable speeds of over 2500 μm/s. The incorporation of CdS and ZnS nanocrystals impart several attractive functions, including cation-exchange based chemical transformation capabilities and enhanced photocatalytic performance. The remarkable ion-exchange properties of ZnS-polyaniline (PANI)-Pt micromotors are illustrated for the cation exchange of heavy metals cations. The superior photocatalytic performance of CdS-PANI-Pt micromotors is used for the enhanced photocatalytic oxidation of bisphenol A. Such self-propelled micromotors act as highly efficient dynamic platforms that offer significantly shorter and more efficient processes as compared with common static operations. The attractive properties of these micromotors will pave the way for diverse sensing, decontamination, energy generation, or electronic applications. PMID:27387459

  4. Dynamics of chemical elements in the fermentation process of ethanol production

    International Nuclear Information System (INIS)

    Brazil has become the largest producer of biomass ethanol derived from sugar cane. The industrial production is based on the fermentation of sugar cane juice by yeast, inside of large volume vats, in a fed-batch process that recycles yeast cells. To study the dynamics of chemical elements in each operating cycle, five stages of the fermentation process were considered: must, yeast suspension, wine, non-yeast wine and yeast cream. For this, a mass balance of the terrigenous elements, Ce, Co, Cs, Eu, Fe, Hf, La, Na, Sc, Sm, and Th, and the sugar cane plant elements, Br, K, Rb, and Zn, were established in fermentation vats of an industrial scale unit, with sampling undertaken during different climatic conditions (dry and rainy periods). A similar distribution of the sugar cane characteristics elements was found for the stages analysed, while for the terrigenous elements a trend of accumulation in the yeast cream was observed. Preferential absorption of Br, K, Rb, and Zn by yeast cells was indicated by the smaller concentrations observed in yeast suspension than in yeast cream. (author)

  5. Microbeam MAD Beamline for Challenging Protein Crystallography in TPS

    International Nuclear Information System (INIS)

    The TPS-05A beamline is the first X-ray beamline at NSRRC built for micro protein crystallography experiment as well as one of the seven ID beamlines in phase I at the TPS synchrotron facility. A 2-meter in-vacuum undulator (IU22) serves as the photon source from which the harmonics no. 3 to no. 9 will provide brilliance of 1018−1020 photons s−1 mrad−2 mm−2 (0.1% bandwidth)−1 and photon flux of 1013−1014 photons s−1 (0.1% bandwidth)−1 in the required energy range of 5.7−20 keV (2.175−0.620 Å) to cover MAD phasing experiments at 1 Å and SAD phasing experiments at 2 Å. The beamline optics consists of a cryo-cooled double crystal monochromator (DCM) and a pair of focusing K-B mirrors. Requirements from the user group include a target focus size of 50 μm × 50 μm (H × V) at the sample position, photon flux greater than 2 × 1012 photons s−1 at Se K-edge (0.9795 Å), pinholes for adjusting the beam size down to 5 μm. Calculation of heat load for the first optical element, i.e. the first crystal of DCM, is included in this paper.

  6. Optical design study of the PEARL beamline at SLS

    Czech Academy of Sciences Publication Activity Database

    Oberta, Peter; Flechsig, U.; Muntwiler, M.; Quitmann, C.

    2011-01-01

    Roč. 635, č. 1 (2011), s. 116-120. ISSN 0168-9002 Institutional research plan: CEZ:AV0Z10100522 Keywords : PGM * beamline design * photo-emision Subject RIV: BH - Optics, Masers, Lasers Impact factor: 1.207, year: 2011

  7. Beamline standard component designs for the Advanced Photon Source

    International Nuclear Information System (INIS)

    The Advanced Photon Source (APS) has initiated a design standardization and modularization activity for the APS synchrotron radiation beamline components. These standard components are included in components library, sub-components library and experimental station library. This paper briefly describes these standard components using both technical specifications and side view drawings

  8. VESPERS: A Beamline for Combined XRF and XRD Measurements

    International Nuclear Information System (INIS)

    VESPERS (VEry Sensitive Elemental and Structural Probe Employing Radiation from a Synchrotron) is a bending magnet beamline that is just beginning construction at the Canadian Light Source. The beamline has several novel design elements that are intended to increase its operating flexibility and availability to users. First, there is a requirement to deliver a microscopic beam with a variable bandwidth, thus enabling the generation of Laue diffraction patterns and high yield X-ray fluorescence spectra from the same region preferably simultaneously. Thus, the bandpass of the VESPERS monochromator can be readily changed to focus radiation into the same 2-4 micron diameter area that is either polychromatic or having a bandwidth of 10%, 1.6% or 0.01%. This allows the user to change the diffraction pattern to suit the complexity of the crystal and the spectral signal to noise ratio to suit the detection sensitivity required. Second, the beamline is designed to have two branches capable of operating simultaneously and virtually independently using the same primary optics. These design features are accomplished using four separate beams originating at four pinholes at the entry to the Primary Optical Enclosure. The compound focus design uses spherical mirrors to focus both polychromatic and pre-monochromatic beams onto the intermediate slits. A pair of bendable K-B mirrors in the experimental hutch is used to demagnify the beam further down to micron size. The photon energy of this beamline is 6-30 keV

  9. Aberration analysis calculations for synchrotron radiation beamline design

    International Nuclear Information System (INIS)

    The application of ray deviation calculations based on aberration coefficients for a single optical surface for the design of beamline optical systems is reviewed. A systematic development is presented which allows insight into which aberration may be causing the rays to deviate from perfect focus. A new development allowing analytical calculation of line shape is presented

  10. Neutral beamline with improved ion-energy recovery

    Energy Technology Data Exchange (ETDEWEB)

    Dagenhart, W.K.; Haselton, H.H.; Stirling, W.L.; Whealton, J.H.

    1981-04-13

    A neutral beamline generator with unneutralized ion energy recovery is provided which enhances the energy recovery of the full energy ion component of the beam exiting the neutralizer cell of the beamline. The unneutralized full energy ions exiting the neutralizer are deflected from the beam path and the electrons in the cell are blocked by a magnetic field applied transverse to the beamline in the cell exit region. The ions, which are generated at essentially ground potential and accelerated through the neutralizer cell by a negative acceleration voltage, are collected at ground potential. A neutralizer cell exit end region is provided which allows the magnetic and electric fields acting on the exiting ions to be closely coupled. As a result, the fractional energy ions exiting the cell with the full energy ions are reflected back into the gas cell. Thus, the fractional energy ions do not detract from the energy recovery efficiency of full energy ions exiting the cell which can reach the ground potential interior surfaces of the beamline housing.

  11. Description and calibration beamline SEM/Ion Chamber Current Digitizer

    International Nuclear Information System (INIS)

    This report discusses the following on beamline SEM/ion chamber current digitizers: Module description; testing and calibration; common setup procedures; summary of fault indications and associated causes; summary of input and output connections; SEM conversion constant table; ion chamber conversion constant table; hexadecimal to decimal conversion table; and schematic diagram

  12. Design of 3B3 beamline control system

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    Both structure and design of the control system in BSRF-3B3 beamline, are discussed and the subsystems are described. The LabVIEW software has advantages on data collecting and real time inspecting. In the process of data collecting, some methods are taken to solve the problems that may be met.

  13. A modular optics design for the LBNE beamline

    Energy Technology Data Exchange (ETDEWEB)

    Johnstone, John A.; /Fermilab

    2010-10-01

    Protons extracted from the Main Injector (MI) in the MI-60 straight section are transported 84 m through quadrupole Q106 in the NuMI stub, at which point two 6-3-120 vertical switching magnets, followed by three EPB vertical dipoles, steer the beam into the main body of the LBNE beamline. From Q106 in NuMI the LBNE beamline transports these protons 722.0 m to the LBNE target, located 41.77 m (137.0 ft) below the MI beamline center (BLC) elevation, on a trajectory aimed towards DUSEL. Bending is provided (predominantly) by 34 long (6 m) MI-style IDA/IDB and 8 short (4 m) IDC/IDD dipoles [through 48.36{sup o} horizontally and -5.844{sup o} (net) vertically]. Optical properties are defined by 49 quadrupoles (grouped functionally into 44 focusing centers) of the proven MI beamline-style 3Q60/3Q120 series. All focusing centers are equipped with redesigned MI-style IDS orbit correctors and dual-plane beam position monitors (BPM's). Ample space is available in each arc cell to accommodate ion pumps and diagnostic instrumentation. Parameters of the main magnets are listed in a table.

  14. Surface and interface analysis of nanomaterials at microfocus beamline (BL-16) of Indus-2

    Science.gov (United States)

    Das, Gangadhar; Khooha, Ajay; Kane, S. R.; Singh, A. K.; Tiwari, M. K.

    2016-05-01

    Analysis of chemical nature and electronic structure at the interface of a thin film medium is important in many technological applications as well as to understand overall efficiency of a thin film device. Synchrotron radiation based x-ray spectroscopy is a promising technique to study interface nature of the nanomaterials with atomic resolutions. A combined x-ray reflectivity and grazing incidence x-ray fluorescence measurement facility has been recently constructed at the BL-16 microfocus beamline of Indus-2 synchrotron facility to accomplish surface-interface microstructural characterization of thin layered materials. It is also possible to analyze contaminates or adsorbed ad-atoms on the surface of the thin nanostructure materials. The BL-16 beamline also provides an attractive platform to perform a variety of analytical research activities especially in the field of micro x-ray fluorescence and ultra-trace elements analysis using Synchrotron radiation. We describe various salient features of the BL-16 reflectometer experimental station and the detailed description of its capabilities through the measured results, obtained for various thin layered nanomaterials.

  15. I12: the Joint Engineering, Environment and Processing (JEEP) beamline at Diamond Light Source

    International Nuclear Information System (INIS)

    JEEP is a high-energy (50–150 keV) multi-purpose beamline offering polychromatic and monochromatic modes. It can accommodate large samples and experimental rigs, enabling in situ studies using radiography, tomography, energy-dispersive diffraction, monochromatic and white-beam two-dimensional diffraction/scattering and small-angle X-ray scattering. I12 is the Joint Engineering, Environmental and Processing (JEEP) beamline, constructed during Phase II of the Diamond Light Source. I12 is located on a short (5 m) straight section of the Diamond storage ring and uses a 4.2 T superconducting wiggler to provide polychromatic and monochromatic X-rays in the energy range 50–150 keV. The beam energy enables good penetration through large or dense samples, combined with a large beam size (1 mrad horizontally × 0.3 mrad vertically). The beam characteristics permit the study of materials and processes inside environmental chambers without unacceptable attenuation of the beam and without the need to use sample sizes which are atypically small for the process under study. X-ray techniques available to users are radiography, tomography, energy-dispersive diffraction, monochromatic and white-beam two-dimensional diffraction/scattering and small-angle X-ray scattering. Since commencing operations in November 2009, I12 has established a broad user community in materials science and processing, chemical processing, biomedical engineering, civil engineering, environmental science, palaeontology and physics

  16. A short-pulse X-ray beamline for spectroscopy and scattering.

    Science.gov (United States)

    Reininger, R; Dufresne, E M; Borland, M; Beno, M A; Young, L; Evans, P G

    2014-09-01

    Experimental facilities for picosecond X-ray spectroscopy and scattering based on RF deflection of stored electron beams face a series of optical design challenges. Beamlines designed around such a source enable time-resolved diffraction, spectroscopy and imaging studies in chemical, condensed matter and nanoscale materials science using few-picosecond-duration pulses possessing the stability, high repetition rate and spectral range of synchrotron light sources. The RF-deflected chirped electron beam produces a vertical fan of undulator radiation with a correlation between angle and time. The duration of the X-ray pulses delivered to experiments is selected by a vertical aperture. In addition to the radiation at the fundamental photon energy in the central cone, the undulator also emits the same photon energy in concentric rings around the central cone, which can potentially compromise the time resolution of experiments. A detailed analysis of this issue is presented for the proposed SPXSS beamline for the Advanced Photon Source. An optical design that minimizes the effects of off-axis radiation in lengthening the duration of pulses and provides variable X-ray pulse duration between 2.4 and 16 ps is presented. PMID:25178012

  17. I12: the Joint Engineering, Environment and Processing (JEEP) beamline at Diamond Light Source

    Energy Technology Data Exchange (ETDEWEB)

    Drakopoulos, Michael, E-mail: michael.drakopoulos@diamond.ac.uk; Connolley, Thomas; Reinhard, Christina; Atwood, Robert; Magdysyuk, Oxana; Vo, Nghia; Hart, Michael; Connor, Leigh; Humphreys, Bob; Howell, George; Davies, Steve; Hill, Tim; Wilkin, Guy; Pedersen, Ulrik; Foster, Andrew; De Maio, Nicoletta; Basham, Mark; Yuan, Fajin; Wanelik, Kaz [Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE (United Kingdom)

    2015-04-08

    JEEP is a high-energy (50–150 keV) multi-purpose beamline offering polychromatic and monochromatic modes. It can accommodate large samples and experimental rigs, enabling in situ studies using radiography, tomography, energy-dispersive diffraction, monochromatic and white-beam two-dimensional diffraction/scattering and small-angle X-ray scattering. I12 is the Joint Engineering, Environmental and Processing (JEEP) beamline, constructed during Phase II of the Diamond Light Source. I12 is located on a short (5 m) straight section of the Diamond storage ring and uses a 4.2 T superconducting wiggler to provide polychromatic and monochromatic X-rays in the energy range 50–150 keV. The beam energy enables good penetration through large or dense samples, combined with a large beam size (1 mrad horizontally × 0.3 mrad vertically). The beam characteristics permit the study of materials and processes inside environmental chambers without unacceptable attenuation of the beam and without the need to use sample sizes which are atypically small for the process under study. X-ray techniques available to users are radiography, tomography, energy-dispersive diffraction, monochromatic and white-beam two-dimensional diffraction/scattering and small-angle X-ray scattering. Since commencing operations in November 2009, I12 has established a broad user community in materials science and processing, chemical processing, biomedical engineering, civil engineering, environmental science, palaeontology and physics.

  18. Femtosecond fluorescence up-conversion: a time-gated frequency mixing technique for ultrafast chemical dynamics

    International Nuclear Information System (INIS)

    investigate the dynamics and mechanism of various ultrafast processes of having contemporary research interests in chemical sciences. (author)

  19. Beamline 9.3.2 - a high-resolution, bend-magnet beamline with circular polarization capability

    Energy Technology Data Exchange (ETDEWEB)

    Moler, E.J.; Hussain, Z.; Howells, M.R. [Lawrence Berkeley National Lab., CA (United States)] [and others

    1997-04-01

    Beamline 9.3.2 is a high resolution, SGM beamline on an ALS bending magnet with access to photon energies from 30-1500 eV. Features include circular polarization capability, a rotating chamber platform that allows switching between experiments without breaking vacuum, an active feedback system that keeps the beam centered on the entrance slit of the monochromator, and a bendable refocusing mirror. The beamline optics consist of horizontally and vertically focussing mirrors, a Spherical Grating Monochromator (SGM) with movable entrance and exit slits, and a bendable refocussing mirror. In addition, a movable aperature has been installed just upstream of the vertically focussing mirror which can select the x-rays above or below the plane of the synchrotron storage ring, allowing the user to select circularly or linearly polarized light. Circularly polarized x-rays are used to study the magnetic properties of materials. Beamline 9.3.2 can supply left and right circularly polarized x-rays by a computer controlled aperture which may be placed above or below the plane of the synchrotron storage ring. The degree of linear and circular polarization has been measured and calibrated.

  20. A Next-Generation Hard X-Ray Nanoprobe Beamline for In Situ Studies of Energy Materials and Devices

    Energy Technology Data Exchange (ETDEWEB)

    Maser, Jong [Argonne National Lab. (ANL), Argonne, IL (United States); Lai, Barry [Argonne National Lab. (ANL), Argonne, IL (United States); Buonassisi, Toni [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Cai, Zhonghou [Argonne National Lab. (ANL), Argonne, IL (United States); Chen, Si [Argonne National Lab. (ANL), Argonne, IL (United States); Finney, Lydia [Argonne National Lab. (ANL), Argonne, IL (United States); Gleber, Sophie-Charlotte [Argonne National Lab. (ANL), Argonne, IL (United States); Jacobsen, Chris [Argonne National Lab. (ANL), Argonne, IL (United States); Preissner, Curt [Argonne National Lab. (ANL), Argonne, IL (United States); Roehrig, Chris [Argonne National Lab. (ANL), Argonne, IL (United States); Rose, Volker [Argonne National Lab. (ANL), Argonne, IL (United States); Shu, Deming [Argonne National Lab. (ANL), Argonne, IL (United States); Vine, David [Argonne National Lab. (ANL), Argonne, IL (United States); Vogt, Stefan [Argonne National Lab. (ANL), Argonne, IL (United States)

    2013-08-20

    The Advanced Photon Source is developing a suite of new X-ray beamlines to study materials and devices across many length scales and under real conditions. One of the flagship beamlines of the APS upgrade is the In Situ Nanoprobe (ISN) beamline, which will provide in situ and operando characterization of advanced energy materials and devices under varying temperatures, gas ambients, and applied fields, at previously unavailable spatial resolution and throughput. Examples of materials systems include inorganic and organic photovoltaic systems, advanced battery systems, fuel cell components, nanoelectronic devices, advanced building materials and other scientifically and technologically relevant systems. To characterize these systems at very high spatial resolution and trace sensitivity, the ISN will use both nanofocusing mirrors and diffractive optics to achieve spots sizes as small as 20 nm. Nanofocusing mirrors in Kirkpatrick–Baez geometry will provide several orders of magnitude increase in photon flux at a spatial resolution of 50 nm. Diffractive optics such as zone plates and/or multilayer Laue lenses will provide a highest spatial resolution of 20 nm. Coherent diffraction methods will be used to study even small specimen features with sub-10 nm relevant length scale. A high-throughput data acquisition system will be employed to significantly increase operations efficiency and usability of the instrument. The ISN will provide full spectroscopy capabilities to study the chemical state of most materials in the periodic table, and enable X-ray fluorescence tomography. In situ electrical characterization will enable operando studies of energy and electronic devices such as photovoltaic systems and batteries. We also describe the optical concept for the ISN beamline, the technical design, and the approach for enabling a broad variety of in situ studies. Furthermore, we discuss the application of hard X-ray microscopy to study defects in multi-crystalline solar

  1. Effects of mixing energy and flow dynamics on chemical dispersion of crude oil. Volume 1

    International Nuclear Information System (INIS)

    Oil spills at sea can be treated with chemical dispersants to reduce the oil-water interfacial tension and facilitate entrainment of the oil into the water column as small droplets. Removing the floating oil protects surface-swelling organisms and sensitive shorelines. The environmental impacts can be further minimized if the dispersed oil droplets can be diluted into a sufficiently large volume of water by turbulent diffusion. Therefore, this study investigated the effects of mixing energy and mixing systems on dispersion effectiveness of Mars crude oil using 2 bench-scale experimental systems. Two dispersant HLB (hydrophile-lipofile balance) of 10 and 12 were tested for size distribution and dispersed oil droplets. Dispersion effectiveness was defined as the volume of mass fraction of floating oil that becomes entrained in the water column after mixing energy is introduced. The size distribution of the dispersed oil droplets provides another measure of dispersion effectiveness since smaller oil droplets have a stronger tendency to remain suspended in the water column. In this study, dispersion effectiveness was measured at 4 different energy dissipation rates in 2 different mixing systems, namely a baffled flask system and a paddle jar system. It was shown that even when the average energy dissipation rate was the same, the fluid flow dynamics were quite different in the two systems. The droplet-size distributions were multimodal, with 2 major modes occurring in dispersions produced in the baffled-flask system. The diameters of mean volume of the major modes were not found to be sensitive to changes in the energy dissipation rates. However, in the baffled-flask system, the distribution of oil among the modes was influenced by the energy dissipation rate. 25 refs., 5 figs

  2. Effects of mixing energy and flow dynamics on chemical dispersion of crude oil. Volume 1

    Energy Technology Data Exchange (ETDEWEB)

    Mukherjee, B.; Wrenn, B.A. [Washington Univ., St. Louis, MO (United States). Dept. of Energy, Environment and Chemical Engineering

    2007-07-01

    Oil spills at sea can be treated with chemical dispersants to reduce the oil-water interfacial tension and facilitate entrainment of the oil into the water column as small droplets. Removing the floating oil protects surface-swelling organisms and sensitive shorelines. The environmental impacts can be further minimized if the dispersed oil droplets can be diluted into a sufficiently large volume of water by turbulent diffusion. Therefore, this study investigated the effects of mixing energy and mixing systems on dispersion effectiveness of Mars crude oil using 2 bench-scale experimental systems. Two dispersant HLB (hydrophile-lipofile balance) of 10 and 12 were tested for size distribution and dispersed oil droplets. Dispersion effectiveness was defined as the volume of mass fraction of floating oil that becomes entrained in the water column after mixing energy is introduced. The size distribution of the dispersed oil droplets provides another measure of dispersion effectiveness since smaller oil droplets have a stronger tendency to remain suspended in the water column. In this study, dispersion effectiveness was measured at 4 different energy dissipation rates in 2 different mixing systems, namely a baffled flask system and a paddle jar system. It was shown that even when the average energy dissipation rate was the same, the fluid flow dynamics were quite different in the two systems. The droplet-size distributions were multimodal, with 2 major modes occurring in dispersions produced in the baffled-flask system. The diameters of mean volume of the major modes were not found to be sensitive to changes in the energy dissipation rates. However, in the baffled-flask system, the distribution of oil among the modes was influenced by the energy dissipation rate. 25 refs., 5 figs.

  3. Effects of mixing energy and flow dynamics on chemical dispersion of crude oil

    Energy Technology Data Exchange (ETDEWEB)

    Mukherjee, B.; Wrenn, B.A. [Washington Univ., St. Louis, MO (United States). Dept. of Energy, Environment and Chemical Engineering

    2007-07-01

    Oil spills at sea can be treated with chemical dispersants to reduce the oil-water interfacial tension and facilitate entrainment of the oil into the water column as small droplets. Removing the floating oil protects surface-swelling organisms and sensitive shorelines. The environmental impacts can be further minimized if the dispersed oil droplets can be diluted into a sufficiently large volume of water by turbulent diffusion. Therefore, this study investigated the effects of mixing energy and mixing systems on dispersion effectiveness of Mars crude oil using 2 bench-scale experimental systems. Two dispersant HLB (hydrophile-lipofile balance) of 10 and 12 were tested for size distribution and dispersed oil droplets. Dispersion effectiveness was defined as the volume of mass fraction of floating oil that becomes entrained in the water column after mixing energy is introduced. The size distribution of the dispersed oil droplets provides another measure of dispersion effectiveness since smaller oil droplets have a stronger tendency to remain suspended in the water column. In this study, dispersion effectiveness was measured at 4 different energy dissipation rates in 2 different mixing systems, namely a baffled flask system and a paddle jar system. It was shown that even when the average energy dissipation rate was the same, the fluid flow dynamics were quite different in the two systems. The droplet-size distributions were multimodal, with 2 major modes occurring in dispersions produced in the baffled-flask system. The diameters of mean volume of the major modes were not found to be sensitive to changes in the energy dissipation rates. However, in the baffled-flask system, the distribution of oil among the modes was influenced by the energy dissipation rate. 25 refs., 5 figs.

  4. Attribution of ozone changes to dynamical and chemical processes in CCMs and CTMs

    Directory of Open Access Journals (Sweden)

    H. Garny

    2011-04-01

    Full Text Available Chemistry-climate models (CCMs are commonly used to simulate the past and future development of Earth's ozone layer. The fully coupled chemistry schemes calculate the chemical production and destruction of ozone interactively and ozone is transported by the simulated atmospheric flow. Due to the complexity of the processes acting on ozone it is not straightforward to disentangle the influence of individual processes on the temporal development of ozone concentrations. A method is introduced here that quantifies the influence of chemistry and transport on ozone concentration changes and that is easily implemented in CCMs and chemistry-transport models (CTMs. In this method, ozone tendencies (i.e. the time rate of change of ozone are partitioned into a contribution from ozone production and destruction (chemistry and a contribution from transport of ozone (dynamics. The influence of transport on ozone in a specific region is further divided into export of ozone out of that region and import of ozone from elsewhere into that region. For this purpose, a diagnostic is used that disaggregates the ozone mixing ratio field into 9 separate fields according to in which of 9 predefined regions of the atmosphere the ozone originated. With this diagnostic the ozone mass fluxes between these regions are obtained. Furthermore, this method is used here to attribute long-term changes in ozone to chemistry and transport. The relative change in ozone from one period to another that is due to changes in production or destruction rates, or due to changes in import or export of ozone, are quantified. As such, the diagnostics introduced here can be used to attribute changes in ozone on monthly, interannual and long-term time-scales to the responsible mechanisms. Results from a CCM simulation are shown here as examples, with the main focus of the paper being on introducing the method.

  5. Attribution of ozone changes to dynamical and chemical processes in CCMs and CTMs

    Directory of Open Access Journals (Sweden)

    H. Garny

    2011-01-01

    Full Text Available Chemistry-climate models (CCMs are commonly used to simulate the past and future development of Earth's ozone layer. The fully coupled chemistry schemes calculate the chemical production and destruction of ozone interactively and ozone is transported by the simulated atmospheric flow. Due to the complexity of the processes acting on ozone it is not straightforward to disentangle the influence of individual processes on the temporal development of ozone concentrations. A method is introduced here that quantifies the influence of chemistry and transport on ozone concentration changes and that is easily implemented in CCMs and chemistry-transport models (CTMs. In this method, ozone tendencies (i.e. the time rate of change of ozone are partitioned into a contribution from ozone production and destruction (chemistry and a contribution from transport of ozone (dynamics. The influence of transport on ozone in a specific region is further divided into export of ozone out of that region and import of ozone from elsewhere into that region. For this purpose, a diagnostic is used that disaggregates the ozone mixing ratio field into 9 separate fields according to in which of 9 predefined regions of the atmosphere the ozone originated. With this diagnostic the ozone mass fluxes between these regions are obtained. Furthermore, this method is used here to attribute long-term changes in ozone to chemistry and transport. The relative change in ozone from one period to another that is due to changes in production or destruction rates, or due to changes in import or export of ozone, are quantified. As such, the diagnostics introduced here can be used to attribute changes in ozone on monthly, interannual and long-term time-scales to the responsible mechanisms. Results from a CCM simulation are shown here as examples, with the main focus of the paper being on introducing the method.

  6. 1H NMR study of the solvent THF concerning their structural and dynamical properties in chemically Li-intercalated SWNT

    KAUST Repository

    Schmid, Marc R.

    2011-09-01

    Structural and dynamical properties of the THF solvent in single-walled carbon nanotubes intercalated with lithium are investigated by NMR. 1H NMR experiments reveal the existence of two types of inequivalent THF solvent molecules with different chemical environments and dynamical behavior. At low temperatures THF molecules perpendicularly arranged in between adjacent SWNT presumably exhibit a restricted rotation around their dipolar axis. At higher temperatures THF molecules are isotropically rotating and diffusing along the interstitial channels of the SWNT bundles. © 2011 Elsevier B.V. All rights reserved.

  7. Nanoscale Chemical Imaging of a Dynamic Molecular Phase Boundary with Ultrahigh Vacuum Tip-Enhanced Raman Spectroscopy.

    Science.gov (United States)

    Jiang, Nan; Chiang, Naihao; Madison, Lindsey R; Pozzi, Eric A; Wasielewski, Michael R; Seideman, Tamar; Ratner, Mark A; Hersam, Mark C; Schatz, George C; Van Duyne, Richard P

    2016-06-01

    Nanoscale chemical imaging of a dynamic molecular phase boundary has broad implications for a range of problems in catalysis, surface science, and molecular electronics. While scanning probe microscopy (SPM) is commonly used to study molecular phase boundaries, its information content can be severely compromised by surface diffusion, irregular packing, or three-dimensional adsorbate geometry. Here, we demonstrate the simultaneous chemical and structural analysis of N-N'-bis(2,6-diisopropylphenyl)-1,7-(4'-t-butylphenoxy)perylene-3,4:9,10-bis(dicarboximide) (PPDI) molecules by UHV tip-enhanced Raman spectroscopy. Both condensed and diffusing domains of PPDI coexist on Ag(100) at room temperature. Through comparison with time-dependent density functional theory simulations, we unravel the orientation of PPDI molecules at the dynamic molecular domain boundary with unprecedented ∼4 nm spatial resolution. PMID:27183322

  8. A Coupled Dynamical Model of Redox Flow Battery Based on Chemical Reaction, Fluid Flow, and Electrical Circuit

    OpenAIRE

    Li, Minghua; Hikihara, Takashi

    2008-01-01

    The redox (Reduction-Oxidation) flow battery is one of the most promising rechargeable batteries due to its ability to average loads and output of power sources. The transient characteristics are well known as the remarkable feature of the battery. Then it can also compensate for a sudden voltage drop. The dynamics are governed by the chemical reactions, fluid flow, and electrical circuit of its structure. This causes the difficulty of the analysis at transient state. This paper discusses the...

  9. Quick-EXAFS setup at the SuperXAS beamline for in situ X-ray absorption spectroscopy with 10 ms time resolution.

    Science.gov (United States)

    Müller, Oliver; Nachtegaal, Maarten; Just, Justus; Lützenkirchen-Hecht, Dirk; Frahm, Ronald

    2016-01-01

    The quick-EXAFS (QEXAFS) method adds time resolution to X-ray absorption spectroscopy (XAS) and allows dynamic structural changes to be followed. A completely new QEXAFS setup consisting of monochromator, detectors and data acquisition system is presented, as installed at the SuperXAS bending-magnet beamline at the Swiss Light Source (Paul Scherrer Institute, Switzerland). The monochromator uses Si(111) and Si(311) channel-cut crystals mounted on one crystal stage, and remote exchange allows an energy range from 4.0 keV to 32 keV to be covered. The spectral scan range can be electronically adjusted up to several keV to cover multiple absorption edges in one scan. The determination of the Bragg angle close to the position of the crystals allows high-accuracy measurements. Absorption spectra can be acquired with fast gridded ionization chambers at oscillation frequencies of up to 50 Hz resulting in a time resolution of 10 ms, using both scan directions of each oscillation period. The carefully developed low-noise detector system yields high-quality absorption data. The unique setup allows both state-of-the-art QEXAFS and stable step-scan operation without the need to exchange whole monochromators. The long-term stability of the Bragg angle was investigated and absorption spectra of reference materials as well as of a fast chemical reaction demonstrate the overall capabilities of the new setup. PMID:26698072

  10. Hydration structure and dynamics of a hydroxide ion in water clusters of varying size and temperature: Quantum chemical and ab initio molecular dynamics studies

    International Nuclear Information System (INIS)

    Highlights: ► A theoretical study of hydroxide ion-water clusters is carried for varying cluster size and temperature. ► The structures of OH−(H2O)n are found out through quantum chemical calculations for n = 4, 8, 16 and 20. ► The finite temperature behavior of the clusters is studied through ab initio dynamical simulations. ► The spectral features of OH modes (deuterated) and their dependence on hydrogen bonding states of water are discussed. ► The mechanism and kinetics of proton transfer processes in these anionic clusters are also investigated. - Abstract: We have investigated the hydration structure and dynamics of OH−(H2O)n clusters (n = 4, 8, 16 and 20) by means of quantum chemical and ab initio molecular dynamics calculations. Quantum chemical calculations reveal that the solvation structure of the hydroxide ion transforms from three and four-coordinated surface states to five-coordinated interior state with increase in cluster size. Several other isomeric structures with energies not very different from the most stable isomer are also found. Ab initio simulations show that the most probable configurations at higher temperatures need not be the lowest energy isomeric structure. The rates of proton transfer in these clusters are found to be slower than that in bulk water. The vibrational spectral calculations reveal distinct features for free OH (deuterated) stretch modes of water in different hydrogen bonding states. Effects of temperature on the structural and dynamical properties are also investigated for the largest cluster considered here.

  11. The multiscale simulation of metal organic chemical vapor deposition growth dynamics of GaInP thin film

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    As a Group III–V compound, GaInP is a high-efficiency luminous material. Metal organic chemical vapor deposition (MOCVD) technology is a very efficient way to uniformly grow multi-chip, multilayer and large-area thin film. By combining the computational fluid dynamics (CFD) and the kinetic Monte Carlo (KMC) methods with virtual reality (VR) technology, this paper presents a multiscale simulation of fluid dynamics, thermodynamics, and molecular dynamics to study the growth process of GaInP thin film in a vertical MOCVD reactor. The results of visualization truly and intuitively not only display the distributional properties of the gas’ thermal and flow fields in a MOCVD reactor but also display the process of GaInP thin film growth in a MOCVD reactor. The simulation thus provides us with a fundamental guideline for optimizing GaInP MOCVD growth.

  12. 12 Experimental Techniques at Synchrotron Lightsource Beamlines

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Peter L [US Department of Energy Office of Science Office Basic Energy Sciences; Rhyne, James J [US Department of Energy Office of Science Office of Basic Energy Sciences

    2015-01-01

    The unique properties of synchrotron radiation are its continuous spectrum, high flux and brightness, and high coherence, which make it an indispensable tool in the exploration of matter. The wavelengths of the emitted photons span a range of dimensions from the atomic level to biological cells, thereby providing incisive probes for advanced research in materials science, physical and chemical sciences, metrology, geosciences, environmental sciences, biosciences, medical sciences, and pharmaceutical sciences. The features of synchrotron radiation are especially well matched to the needs of nanoscience.

  13. Design of Neutral Beam-Line of EAST

    Institute of Scientific and Technical Information of China (English)

    胡纯栋; 盛鹏; 许永建; 梁立振; 谢远来; 韦江龙; 谢亚红; 李军; 刘智民; 刘胜; 蒋才超

    2011-01-01

    Neutral beam injector for EAST is designed to deliver deuterium beams with a power of 2 MW to 4 MW at an energy of 50 keV to 80 keV into the plasma with a beam dimension of 12 cm× 48 cm. Considering the beam generation and transmission, a columniform beam-line of Ф 250 cm × 400 cm is designed with a neutralizer, ion dump, calorimeter, bending magnet and cryopanels. The arrangement of the internal elements for the beam-line is reported. A rectangular sleeve coupled to the ion source is employed as the neutralizer. At the downstream of the neutralizer, a dipole magnet separates the residual ions from the beam passage with a reflection radius of 42 cm for the full energy particles. The calorimeter and the ion dump serve as high heat flux components, which will work as thermal inertia targets in the first phase of operation.

  14. Simulations of proton beam characteristics for ELIMED Beamline

    Science.gov (United States)

    Psikal, Jan; Limpouch, Jiri; Klimo, Ondrej; Vyskocil, Jiri; Margarone, Daniele; Korn, Georg

    2016-03-01

    ELIMED Beamline should demonstrate the capability of laser-based particle accelerators for medical applications, mainly for proton radiotherapy of tumours which requires a sufficient number of accelerated protons with energy about 60 MeV at least. In this contribution, we study the acceleration of protons by laser pulse with parameters accessible for ELIMED Beamline (intensity ∼ 1022 W/cm2, pulse length ∼ 30 fs). In our two-dimensional particle-incell simulations, we observed higher energies of protons for linear than for circular polarization. Oblique incidence of the laser pulse on target does not seem to be favourable for proton acceleration at such high intensities as the accelerated protons are deflected from target normal axis and their energy and numbers are slightly decreased. The expected numbers of accelerated protons in the energy interval 60 MeV ± 5% are calculated between 109 and 1010 per laser shot with estimated proton beam divergence about 20° (FWHM).

  15. Magnetic shielding tests for MFTF-B neutral beamlines

    International Nuclear Information System (INIS)

    A test program to determine the effectiveness of various magnetic shielding designs for MFTF-B beamlines was established at Lawrence Livermore National Laboratory (LLNL). The proposed one-tenth-scale shielding-design models were tested in a uniform field produced by a Helmholtz coil pair. A similar technique was used for the MFTF source-injector assemblies, and the model test results were confirmed during the Technology Demonstration in 1982. The results of these tests on shielding designs for MFTF-B had an impact on the beamline design for MFTF-B. The iron-core magnet and finger assembly originally proposed were replaced by a simple, air-core, race-track-coil, bending magnet. Only the source injector needs to be magnetically shielded from the fields of approximately 400 gauss

  16. Design and performance of the ALS diagnostic beamline

    International Nuclear Information System (INIS)

    The design and operation of an imaging beamline at the Advanced Light Source used for providing diagnostic information on the electron beam for the accelerator and experimental groups is described. This system is based on a Kirkpatrick-Baez mirror pair and utilizes a carbon filter to give a bandpass in the soft x-ray region. The focused x-rays are viewed on a single-crystal scintillator through an optical microscope and the image recorded on a CCD camera. This system, together with other instruments to evaluate beam size, stability, and other time-dependent information, is described, data are presented, and the operation of the overall beamline is evaluated. copyright 1996 American Institute of Physics

  17. Elliptical multipole wiggler beamlines at the advanced photon source

    International Nuclear Information System (INIS)

    The Basic Energy Sciences Synchrotron Radiation Center Collaborative Access Team has built three independent beamlines, which simultaneously utilize the X-ray radiation from an elliptical multipole wiggler, located at Sector 11 of the Advanced Photon Source. This insertion device produces circularly polarized X-rays on-axis and linearly polarized X-rays above and below the ring plane. The lower linearly polarized radiation is used in the monochromatic 11ID-D station for scattering and spectroscopy experiments in the 5-40 keV range. The on-axis circularly polarized photons are used for magnetic Compton scattering experiments in the 11ID-B station. The upper linearly polarized radiation is utilized by the high-energy diffraction station, 11ID-C. We report here on the beamline optics and experimental station equipment

  18. The 7T-MPW-EDDI beamline at BESSY II

    OpenAIRE

    Klaus, Manuela; Garcia-Moreno, Francisco

    2016-01-01

    The materials science beamline EDDI is operated in the Energy Dispersive DIffraction mode and provides hard synchrotron X-rays in an energy range between about 8 … 150 keV for a multitude of experiments reaching from the in-situ study of thin film deposition over the investigation of liquid phase processes to the analysis of the residual stress distribution in complex components and technical parts. For high temperature experiments or measurements under external mechanical load various device...

  19. Brookhaven Accelerator Test Facility photocathode gun and transport beamline

    International Nuclear Information System (INIS)

    We present an analysis of the electron beam emitted from a laser driven photocathode injector (Gun, operating at 2856 MHZ), through a Transport beamline, to the LINAC entrance for the Brookhaven Accelerator Test Facility (ATF). The beam parameters including beam energy, and emittance are calculated. Some of our results, are tabulated and the phase plots of the beam parameters, from Cathode, through the Transport line elements, to the LINAC entrance, are shown

  20. Resonant scattering and diffraction beamline P09 at PETRA III

    OpenAIRE

    Strempfer, J.; Francoual, S.; Reuther, D.; Shukla, D. K.; Skaugen, A.; Schulte-Schrepping, H.; Kracht, T.; Franz, H.

    2013-01-01

    The resonant scattering and diffraction beamline P09 at PETRA III is designed for X-ray experiments requiring small beams, energy tunability, variable polarization and high photon flux. It is highly flexible in terms of beam size and offers full higher harmonic suppression. A state of the art double phase retarder setup provides variable linear or circular polarization. A high precision Psi-diffractometer and a heavy load diffractometer in horizontal Psi-geometry allow the accommodation of a ...

  1. Measurement of intensity distribution of CSR in LEBRA PXR beamline

    International Nuclear Information System (INIS)

    Last year, the intensity of Coherent Synchrotron Radiation (CSR) in LEBRA PXR beamline was measured. As a result, it turned out that the intensity of CSR was stronger than anticipation. It is suggested that Coherent Edge Radiation (CER) is mixed with CSR. Then, in order to confirm whether CER is contained, the intensity distribution of CSR was measured. The result of the experiment is reported in this paper. (author)

  2. Beamlines for thin and thick resist X-ray lithography

    International Nuclear Information System (INIS)

    An X-ray lithography beamline is being built for Louisiana State University (LSU), Center for Advanced Microstructures and Devices (CAMD) that uses two plane mirrors at 26 mrad to establish a simple exposure station. An optional asperic mirror substituted for the first mirror can increase the throughput manifold. The second mirror is used for scanning and for horizontal beam propagation. We have investigated the optimum coatings for X-ray lithography with respect to radiation dose delivered to the silicon wafer. Wafer irradiation can be minimized by using titanium as the reflecting surface on one of the surfaces. Wafer doses are reduced by a factor of 2 compared to two gold reflecting surfaces. There is some decrease in overall beamline throughput with a titanium reflector, but given the high flux of the LSU ring, system performance is not degraded. We have also designed a beamline for use for thick (50 μm or grater) resists that uses a single iridium-coated aspheric focusing mirror at 10 mrad incidence angle. This system would be suitable for micromachining where the sample is translated past the beam. The theoretical throughput in 75% at 2 A and when operated with the LSU synchrotron at 1.4 GeV and 200 mA, will expose a 2 in. x 2 in. field of view of 100 μm thick PMMA to > 4 kJ/cm3 in 100 s. The X-rays are at near normal incidence over the entire field. This beamline is also suitable for operation on a superconducting wiggler insertion device (orig.)

  3. Successful test of SPS-to-LHC beamline

    CERN Multimedia

    2004-01-01

    On 23 October there was great excitement in the Prevessin control room when, on the first attempt, a beam passed over 2.5 km down the new SPS-to-LHC transfer line, TI8, to within a few metres of the LHC tunnel. Above: members of the AB, AT and TS departments involved in the beamline and its test, celebrate their success with the Director General, Robert Aymar, and the LHC Project Leader, Lyn Evans.

  4. Successful test of SPS-to-LHC beamline

    CERN Multimedia

    Maximilien Brice

    2004-01-01

    On 23 October there was great excitement in the Prevessin control room when, on the first attempt, a beam passed over 2.5 km down the new SPS-to-LHC transfer line, TI8, to within a few metres of the LHC tunnel. Members of the AB, AT and TS departments involved in the beamline and its test, celebrate their success with the Director General, Robert Aymar, and the LHC Project Leader, Lyn Evans.

  5. Beamlines on Indus-1 and Indus-2: present status

    International Nuclear Information System (INIS)

    Indus-1 (450 MeV) is an efficient synchrotron radiation (SR) source in the soft X-ray/vacuum ultra violet region of the electromagnetic spectrum. For Indus-1 the higher order energy contamination in soft X-ray region, heat load and radiation safety problems are also significantly low. At present five beamlines are operational. This SR source is a national science facility being used by various research group across the country. Strong efforts are underway to increase the user base of Indus-1. The talk presents some of the recent studies carried out using Indus-1. Indus-2 (2.5 GeV) synchrotron source is one of the most important accelerator based science facilities being setup in India. A few beamlines have been commissioned and are being used by researchers from different institutes. This talk gives present status of the various beamlines and experimental stations on Indus-2. It is envisaged that the atomic and molecular science community can actively participate in planning experiments on Indus-1 and Indus-2 and setup experimental stations on Indus-2. (author)

  6. SIBYLS - a SAXS and protein crystallography beamline at the ALS

    International Nuclear Information System (INIS)

    The new Structurally Integrated BiologY for Life Sciences (SIBYLS) beamline at the Advanced Light Source will be dedicated to Macromolecular Crystallography (PX) and Small Angle X-ray Scattering (SAXS). SAXS will provide structural information of macromolecules in solutions and will complement high resolution PX studies on the same systems but in a crystalline state. The x-ray source is one of the 5 Tesla superbend dipoles recently installed at the ALS that allows for a hard x-ray program to be developed on the relatively low energy Advanced Light Source (ALS) ring (1.9 GeV). The beamline is equipped with fast interchangeable monochromator elements, consisting of either a pair of single Si(111) crystals for crystallography, or a pair of multilayers for the SAXS mode data collection (E/ΔE ∼ 1/110). Flux rates with Si(111) crystals for PX are measured as 2 x 1011 hv/sec/400 mA through a 100 (micro)m pinhole at 12.4 KeV. For SAXS the flux is up to 3 x 1013 photons/sec at 10 KeV with all apertures open when using the multilayer monochromator elements. The performance characteristics of this unique beamline will be described

  7. ADLIB---A simple database framework for beamline codes

    International Nuclear Information System (INIS)

    There are many well developed codes available for beamline design and analysis. A significant fraction of each of these codes is devoted to processing its own unique input language for describing the problem. None of these large, complex, and powerful codes does everything. Adding a new bit of specialized physics can be a difficult task whose successful completion makes the code even larger and more complex. This paper describes an attempt to move in the opposite direction, toward a family of small, simple, single purpose physics and utility modules, linked by an open, portable, public domain database framework. These small specialized physics codes begin with the beamline parameters already loaded in the database, and accessible via the handful of subroutines that constitute ADLIB. Such codes are easier to write, and inherently organized in a manner suitable for incorporation in model based control system algorithms. Examples include programs for analyzing beamline misalignment sensitivities, for simulating and fitting beam steering data, and for translating among MARYLIE, TRANSPORT, and TRACE3D formats

  8. ADLIB: A simple database framework for beamline codes

    International Nuclear Information System (INIS)

    There are many well developed codes available for beamline design and analysis. A significant fraction of each of these codes is devoted to processing its own unique input language for describing the problem. None of these large, complex, and powerful codes does everything. Adding a new bit of specialized physics can be a difficult task whose successful completion makes the code even larger and more complex. This paper describes an attempt to move in the opposite direction, toward a family of small, simple, single purpose physics and utility modules, linked by an open, portable, public domain database framework. These small specialized physics codes begin with the beamline parameters already loaded in the database, and accessible via the handful of subroutines that constitute ADLIB. Such codes are easier to write, and inherently organized in a manner suitable for incorporation in model based control system algorithms. Examples include programs for analyzing beamline misalignment sensitivities, for simulating and fitting beam steering data, and for translating among MARYLIE, TRANSPORT, and TRACE3D formats

  9. Dynamics of chemical vapor sensing with MoS2 using 1T/2H phase contacts/channel

    Science.gov (United States)

    Friedman, Adam L.; Perkins, F. Keith; Hanbicki, Aubrey T.; Culbertson, James C.; Campbell, Paul M.

    2016-06-01

    Ultra-thin transition metal dichalcogenides (TMDs) films show remarkable potential for use in chemical vapor sensing devices. Electronic devices fabricated from TMD films are inexpensive, inherently flexible, low-power, amenable to industrial-scale processing because of emergent growth techniques, and have shown high sensitivity and selectivity to electron donor analyte molecules important for explosives and nerve gas detection. However, for devices reported to date, the conductance response to chemical vapors is dominated by Schottky contacts, to the detriment of the sensitivity, selectivity, recovery, and obscuring their intrinsic behavior. Here, we use contact engineering to transition the contacts in a MoS2 FET-based chemical vapor sensor to the 1T conducting phase, while leaving the channel in the 2H semiconducting state, and thus providing Ohmic contacts to the film. We demonstrate that the resultant sensors have much improved electrical characteristics, are more selective, and recover fully after chemical vapor exposure--all major enhancements to previously MoS2 sensor devices. We identify labile nitrogen-containing electron donors as the primary species that generate a response in MoS2, and we study the dynamics of the sensing reactions, identifying two possible qualitative models for the chemical sensing reaction.

  10. Time-Resolved soft X-ray Microscopy of Magnetic Nanostructures at the P04 Beamline of PETRA III

    OpenAIRE

    Wessels, Philipp; Ewald, Johannes; Wilhein, Thomas; Drescher, Markus; Wieland, Marek; Nisius, Thomas; Vogel, Andreas; Abbati, Gennaro; Baumbach, Stefan; Overbuschmann, Johannes; Viefhaus, Jens; Meier, Guido

    2014-01-01

    Picosecond magnetization dynamics of small permalloy (Ni80Fe20) elements has been investigated with a new full-field transmission microscope at the soft X-ray beamline P04 of the high brilliance synchrotron radiation source PETRA III.The soft X-ray microscope generates a flat-top illumination field of 20 µm diameter using a grating condenser. A tilted nanostructured magnetic sample can be excited either by making use of a mobile synchronized femtosecond laser system or by a picosecond electri...

  11. Comparisons of classical and Wigner sampling of transition state energy levels for quasiclassical trajectory chemical dynamics simulations

    International Nuclear Information System (INIS)

    Quasiclassical trajectory calculations are compared, with classical and Wigner sampling of transition state (TS) energy levels, for C2H5F≠→HF+C2H4 product energy partitioning and [Cl···CH3···Cl]- central barrier dynamics. The calculations with Wigner sampling are reported here for comparison with the previously reported calculations with classical sampling [Y. J. Cho et al., J. Chem. Phys. 96, 8275 (1992); L. Sun and W. L. Hase, J. Chem. Phys. 121, 8831 (2004)]. The C2H5F≠ calculations were performed with direct dynamics at the MP2/6-31G* level of theory. Classical and Wigner sampling give post-transition state dynamics, for these two chemical systems, which are the same within statistical uncertainties. This is a result of important equivalences in these two sampling methods for selecting initial conditions at a TS. In contrast, classical and Wigner sampling often give different photodissociation dynamics [R. Schinke, J. Phys. Chem. 92, 3195 (1988)]. Here the sampling is performed for a vibrational state of the ground electronic state potential energy surface (PES), which is then projected onto the excited electronic state's PES. Differences between the ground and the excited PESs may give rise to substantially different excitations of the vibrational and dissociative coordinates on the excited state PES by classical and Wigner sampling, resulting in different photodissociation dynamics.

  12. The first synchrotron infrared beamlines at the Advanced Light Source: spectromicroscopy and fast timing

    OpenAIRE

    Martin, Michael C.; McKinney, Wayne R.

    1999-01-01

    Two recently commissioned infrared beamlines on the 1.4 bending magnet port at the Advanced Light Source, LBNL, are described. Using a synchrotron as an IR source provides three primary advantages: increased brightness, very fast light pulses, and enhanced far-IRflux. The considerable brightness advantage manifests itself most beneficially when performing spectroscopy on a microscopic length scale. Beamline (BL) 1.4.3 is a dedicated FTIR spectromicroscopy beamline, where a diffraction-l...

  13. Energy-dispersive X-ray diffraction beamline at Indus-2 synchrotron source

    Indian Academy of Sciences (India)

    K K Pandey; H K Poswal; A K Mishra; Abhilash Dwivedi; R Vasanthi; Nandini Garg; Surinder M Sharma

    2013-04-01

    An energy-dispersive X-ray diffraction beamline has been designed, developed and commissioned at BL-11 bending magnet port of the Indian synchrotron source, Indus-2. The performance of this beamline has been benchmarked by measuring diffraction patterns from various elemental metals and standard inorganic powdered samples. A few recent high-pressure investigations are presented to demonstrate the capabilities of the beamline.

  14. Advanced light source vacuum policy and vacuum guidelines for beamlines and experiment endstations

    International Nuclear Information System (INIS)

    The purpose of this document is to: (1) Explain the ALS vacuum policy and specifications for beamlines and experiment endstations. (2) Provide guidelines related to ALS vacuum policy to assist in designing beamlines which are in accordance with ALS vacuum policy. This document supersedes LSBL-116. The Advanced Light Source is a third generation synchrotron radiation source whose beam lifetime depends on the quality of the vacuum in the storage ring and the connecting beamlines. The storage ring and most of the beamlines share a common vacuum and are operated under ultra-high-vacuum (UHV) conditions. All endstations and beamline equipment must be operated so as to avoid contamination of beamline components, and must include proper safeguards to protect the storage ring vacuum from an accidental break in the beamline or endstation vacuum systems. The primary gas load during operation is due to thermal desorption and electron/photon induced desorption of contaminants from the interior of the vacuum vessel and its components. The desorption rates are considerably higher for hydrocarbon contamination, thus considerable emphasis is placed on eliminating these sources of contaminants. All vacuum components in a beamline and endstation must meet the ALS vacuum specifications. The vacuum design of both beamlines and endstations must be approved by the ALS Beamline Review Committee (BRC) before vacuum connections to the storage ring are made. The vacuum design is first checked during the Beamline Design Review (BDR) held before construction of the beamline equipment begins. Any deviation from the ALS vacuum specifications must be approved by the BRC prior to installation of the equipment on the ALS floor. Any modification that is incorporated into a vacuum assembly without the written approval of the BRC is done at the user's risk and may lead to rejection of the whole assembly

  15. The Low Density Matter (LDM) beamline at FERMI: optical layout and first commissioning

    Energy Technology Data Exchange (ETDEWEB)

    Svetina, Cristian [Elettra-Sincrotrone Trieste, I-34149 Trieste (Italy); Graduate School of Nanotechnology, University of Trieste, I-34127 Trieste (Italy); Grazioli, Cesare, E-mail: cesare.grazioli@elettra.eu [Department of Chemical and Pharmaceutical Sciences, University of Trieste, 34127 Trieste (Italy); CNR-IOM TASC, Area Science Park Basovizza, I-34149 Trieste (Italy); Laboratory of Quantum Optics, University of Nova Gorica, Nova Gorica (Slovenia); Mahne, Nicola; Raimondi, Lorenzo; Fava, Claudio [Elettra-Sincrotrone Trieste, I-34149 Trieste (Italy); and others

    2015-04-21

    A description of the LDM beamline of FERMI is given, with a detailed description of the photon transport. The Low Density Matter (LDM) beamline has been built as part of the FERMI free-electron laser (FEL) facility to serve the atomic, molecular and cluster physics community. After the commissioning phase, it received the first external users at the end of 2012. The design and characterization of the LDM photon transport system is described, detailing the optical components of the beamline.

  16. Effects of chemical reactions on the performance of gas dynamic lasers

    Energy Technology Data Exchange (ETDEWEB)

    Rom, J.; Stricker, J.

    1974-01-01

    It is shown that chemical reactions in the stagnation region of a gasdynamic laser in the shock tube may not be completed during the available test time. Therefore, analysis of data obtained in the shock tube must account for the instantaneous composition which may be effected by chemical reactions. A CO/sub 2/--N/sub 2/ gasdynamic laser experimental program in the shock tube including addition of H/sub 2/ into the system is described. This experiment involves reasonably complicated chemical reactions. These chemical reactions result in H/sub 2/O production under certain conditions. The comparison of the experimental results with the calculated results shows that such measurements can also be used to evaluate the energy transfer rates. The small-signal gain measurements indicate that the hydrogen is much more effective in depopulating the ..nu.. sub 3 level to ..nu.. sub 2 than previously assumed.

  17. Quantitative chemical tagging, stellar ages and the chemo-dynamical evolution of the Galactic disc

    CERN Document Server

    Mitschang, A W; Zucker, D B; Anguiano, B; Bensby, T; Feltzing, S

    2013-01-01

    The early science results from the new generation of high-resolution stellar spectroscopic surveys, such as GALAH and the Gaia-ESO survey, will represent major milestones in the quest to chemically tag the Galaxy. Yet this technique to reconstruct dispersed coeval stellar groups has remained largely untested until recently. We build on previous work that developed an empirical chemical tagging probability function, which describes the likelihood that two field stars are conatal, that is, they were formed in the same cluster environment. In this work we perform the first ever blind chemical tagging experiment, i.e., tagging stars with no known or otherwise discernable associations, on a sample of 714 disc field stars with a number of high quality high resolution homogeneous metal abundance measurements. We present evidence that chemical tagging of field stars does identify coeval groups of stars, yet these groups may not represent distinct formation sites, e.g. as in dissolved open clusters, as previously thou...

  18. Determination of the Orientation and Dynamics of Ergosterol in Model Membranes Using Uniform 13C Labeling and Dynamically Averaged 13C Chemical Shift Anisotropies as Experimental Restraints

    Science.gov (United States)

    Soubias, O.; Jolibois, F.; Massou, S.; Milon, A.; Réat, V.

    2005-01-01

    A new strategy was established to determine the average orientation and dynamics of ergosterol in dimyristoylphosphatidylcholine model membranes. It is based on the analysis of chemical shift anisotropies (CSAs) averaged by the molecular dynamics. Static 13C CSA tensors were computed by quantum chemistry, using the gauge-including atomic-orbital approach within Hartree-Fock theory. Uniformly 13C-labeled ergosterol was purified from Pichia pastoris cells grown on labeled methanol. After reconstitution into dimyristoylphosphatidylcholine lipids, the complete 1H and 13C assignment of ergosterol's resonances was performed using a combination of magic-angle spinning two-dimensional experiments. Dynamically averaged CSAs were determined by standard side-band intensity analysis for isolated 13C resonances (C3 and ethylenic carbons) and by off-magic-angle spinning experiments for other carbons. A set of 18 constraints was thus obtained, from which the sterol's molecular order parameter and average orientation could be precisely defined. The validity of using computed CSAs in this strategy was verified on cholesterol model systems. This new method allowed us to quantify ergosterol's dynamics at three molar ratios: 16 mol % (Ld phase), 30 mol % (Lo phase), and 23 mol % (mixed phases). Contrary to cholesterol, ergosterol's molecular diffusion axis makes an important angle (14°) with the inertial axis of the rigid four-ring system. PMID:15923221

  19. The beamlines of ELETTRA and their application to structural biology.

    Science.gov (United States)

    Zanini, F; Lausi, A; Savoia, A

    1999-01-01

    Protein crystallographers are nowadays regular users of synchrotron radiation (SR) facilities for several applications. The goal of majority of users is simply to extract more accurate, higher resolution data from existing crystals; they use monochromatic radiation and the rotation method, in order to get a complete survey of the reciprocal space in a short time. In fact the brilliance of SR is essential, due to the weak scattering power of the samples, and because of their sensibility to radiation damage. Over the last few years, however, a general increase of interest for measurements at multiple wavelengths, which exploit the anomalous dispersion for the phase problem (multiwavelength anomalous diffraction--MAD), has generated the need of intense tuneable sources. For these applications, the emphasis is on accurate measurements of the small differences between the intensities of Bragg reflections at various energies across the absorption edge of an element present in the sample. The macromolecular diffraction beamline at ELETTRA, which is now running routinely since spring 1995, has been designed to provide a high flux--highly collimated tuneable X-rays source in the spectral range between 4 and 25 keV. The radiation source is the 57-pole wiggler, which delivers a very intense radiation up to 25 keV, and is shared and used simultaneously with the small angle X-ray scattering (SAXS) beamline. The front-end filter system has a cut-off energy at about 4 keV. The beamline optics consists of a pseudo-channel-cut double-crystal monochromator followed by a double focusing toroidal mirror. The tunability and the stability of the monochromator allows the user to perform MAD experiments, and for this purpose, a fluorescence probe for the exact calibration of the absorption edge is available on-line. The experimental station is based on an imaging plate area detector from MarResearch, with a sensible area of 345 mm in diameter. A cooled N2-stream is available to cool the

  20. Design of the Taiwan contract bending-magnet beamline at SPring-8

    International Nuclear Information System (INIS)

    The BL12B2 beamline at SPring-8 is a Taiwan contract bending magnet beamline designed for multiple applications. This beamline is able to provide different operational modes of white beam and monochromatic photons of energies from 5 to 70 keV. The end stations under construction include a micro-beam station, a MAD protein crystallography station, a high-resolution X-ray scattering/diffraction station, and an EXAFS station. This beamline has been installed and will be ready for user operation in the spring of 2001

  1. HERMES: a soft X-ray beamline dedicated to X-ray microscopy.

    Science.gov (United States)

    Belkhou, Rachid; Stanescu, Stefan; Swaraj, Sufal; Besson, Adrien; Ledoux, Milena; Hajlaoui, Mahdi; Dalle, Didier

    2015-07-01

    The HERMES beamline (High Efficiency and Resolution beamline dedicated to X-ray Microscopy and Electron Spectroscopy), built at Synchrotron SOLEIL (Saint-Auban, France), is dedicated to soft X-ray microscopy. The beamline combines two complementary microscopy methods: XPEEM (X-ray Photo Emitted Electron Microscopy) and STXM (Scanning Transmission X-ray Microscopy) with an aim to reach spatial resolution below 20 nm and to fully exploit the local spectroscopic capabilities of the two microscopes. The availability of the two methods within the same beamline enables the users to select the appropriate approach to study their specific case in terms of sample environment, spectroscopy methods, probing depth etc. In this paper a general description of the beamline and its design are presented. The performance and specifications of the beamline will be reviewed in detail. Moreover, the article is aiming to demonstrate how the beamline performances have been specifically optimized to fulfill the specific requirements of a soft X-ray microscopy beamline in terms of flux, resolution, beam size etc. Special attention has been dedicated to overcome some limiting and hindering problems that are usually encountered on soft X-ray beamlines such as carbon contamination, thermal stability and spectral purity. PMID:26134801

  2. 10 years of protein crystallography at AR-NW12A beamline

    International Nuclear Information System (INIS)

    The exponential growth of protein crystallography can be observed in the continuously increasing demand for synchrotron beam time, both from academic and industrial users. Nowadays, the screening of a profusion of sample crystals for more and more projects is being implemented by taking advantage of fully automated procedures at every level of the experiments. The insertion device AR-NW12A beamline is one of the five macromolecular crystallography (MX) beamlines at the Photon Factory (PF). Currently the oldest MX beamline operational at the High Energy Accelerator Research Organization (KEK), the end-station was launched in 2001 as part of an upgrade of the PF Advanced Ring. Since its commissioning, AR-NW12A has been operating as a high-throughput beamline, slowly evolving to a multipurpose end-station for MX experiments. The development of the beamline took place about a decade ago, in parallel with a drastic development of protein crystallography and more general synchrotron technology. To keep the beamline up-to-date and competitive with other MX stations in Japan and worldwide, new features have been constantly added, with the goal of user friendliness of the various beamline optics and other instruments. Here we describe the evolution of AR-NW12A for its tenth anniversary. We also discuss the plans for upgrades for AR-NW12A, the future objectives in terms of the beamline developments, and especially the strong desire to open the beamline to a larger user community.

  3. Argonne National Laboratory X6B beamline at NSLS: A versatile facility

    International Nuclear Information System (INIS)

    With high-intensity, high-energy resolution, energy tunability, and flexibility of operation, the Argonne National Laboratory X6B beamline at the National Synchrotron Light Source (NSLS) has become a versatile facility for a variety of x-ray diffraction, scattering, and spectroscopy experiments. The beamline can be operated in either focused or unfocused beam mode, depending on the requirement of specific experiments. We describe the x-ray optics and beamline performance, and present selected experimental results to demonstrate the main features of the X6B beamline

  4. Oral Dosing of Chemical Indicators for In Vivo Monitoring of Ca2+ Dynamics in Insect Muscle

    OpenAIRE

    Ferdinandus,; Satoshi Arai; Shin'ichi Ishiwata; Madoka Suzuki; Hirotaka Sato

    2015-01-01

    This paper proposes a remarkably facile staining protocol to visually investigate dynamic physiological events in insect tissues. We attempted to monitor Ca2+ dynamics during contraction of electrically stimulated living muscle. Advances in circuit miniaturization and insect neuromuscular physiology have enabled the hybridization of living insects and man-made electronic components, such as microcomputers, the result of which has been often referred as a Living Machine, Biohybrid, or Cyborg I...

  5. Geochemical and fluid dynamic investigations into the nature of chemical heterogeneity in the earth's mantle. Doctoral thesis

    Energy Technology Data Exchange (ETDEWEB)

    Hauri, E.H.

    1992-09-01

    Variations in the abundances of elements and radiogenic isotopes in mantle derived periodotites and volcanic rocks are chemical integrals over time, space, and process, which ultimately contain information about the role of convection in the earth's mantle in creating, maintaining, and destroying geochemical heterogeneities. Successful inversion of these integrals extensive of these integrals requires extensive knowledge of the geochemical behavior of elements, the length scales of chemical variability, the evolution with time of geologic systems, the physical properties of mantle rocks, and the driving forces of phenomena which govern heat and mass transport in a dynamic earth. This dissertation attempts to add to this knowledge by examining the trace element and isotope geochemistry of mantle periodotites and oceanic island basalts, and by studying aspects of the flow of viscous fluids driven by thermal buoyancy.

  6. Development of an online UV–visible microspectrophotometer for a macromolecular crystallography beamline

    International Nuclear Information System (INIS)

    An online UV–visible microspectrophotometer has been developed for the macromolecular crystallography beamline at SPring-8. Details of this spectrophotometer are reported. Measurement of the UV–visible absorption spectrum is a convenient technique for detecting chemical changes of proteins, and it is therefore useful to combine spectroscopy and diffraction studies. An online microspectrophotometer for the UV–visible region was developed and installed on the macromolecular crystallography beamline, BL38B1, at SPring-8. This spectrophotometer is equipped with a difference dispersive double monochromator, a mercury–xenon lamp as the light source, and a photomultiplier as the detector. The optical path is mostly constructed using mirrors, in order to obtain high brightness in the UV region, and the confocal optics are assembled using a cross-slit diaphragm like an iris to eliminate stray light. This system can measure optical densities up to a maximum of 4.0. To study the effect of radiation damage, preliminary measurements of glucose isomerase and thaumatin crystals were conducted in the UV region. Spectral changes dependent on X-ray dose were observed at around 280 nm, suggesting that structural changes involving Trp or Tyr residues occurred in the protein crystal. In the case of the thaumatin crystal, a broad peak around 400 nm was also generated after X-ray irradiation, suggesting the cleavage of a disulfide bond. Dose-dependent spectral changes were also observed in cryo-solutions alone, and these changes differed with the composition of the cryo-solution. These responses in the UV region are informative regarding the state of the sample; consequently, this device might be useful for X-ray crystallography

  7. Development of nano structured diamond windows for application in synchrotron beamlines

    International Nuclear Information System (INIS)

    Full text. Synchrotron light sources are important tools in the scientific field. In essence, they are rather like enormous super-microscopes capable of studying biological, chemical and material samples at very high resolution, down to the atomic and molecular level, by using synchrotron light. The intense synchrotron light is electromagnetic radiation produced by high-energy electrons in a particle accelerator. The configuration of the beamlines uses windows of material transparent to radiation. Beryllium (Be) is the standard material. In general, these windows serve both, as filters to absorb the photons of low energy and, as insulating barrier between the storage ring and the environment. The justification for the use of beryllium windows at synchrotron beamlines is that elements with low atomic number - (4) transmit more electromagnetic radiation. Besides all the qualities, beryllium has some drawbacks such as deterioration of spatial coherence due to surface roughness and defects. Another problem observed is the appearance of Fresnel diffraction due to manufacturing defects of the windows. In this paper, we propose the use of windows made of nano structured diamond with average roughness of 20nm, without the need to polish, with maximum thickness of around 3 μm. Diamond also has a low atomic number - (6). Another quality of nano structured diamond films is its mechanical properties. It needs only 5-6% of the thickness of beryllium to withstand the same pressure gradient. The film morphology was characterized with the help of Atomic Force Microscopy (AFM) and Scanning Electron Microscopy (SEM-FEG). Diamond's quality was determined by Raman Spectroscopy

  8. NATO Advanced Research Workshop on The Theory of Chemical Reaction Dynamics

    CERN Document Server

    1986-01-01

    The calculation of cross sections and rate constants for chemical reactions in the gas phase has long been a major problem in theoretical chemistry. The need for reliable and applicable theories in this field is evident when one considers the significant recent advances that have been made in developing experimental techniques, such as lasers and molecular beams, to probe the microscopic details of chemical reactions. For example, it is now becoming possible to measure cross sections for chemical reactions state selected in the vibrational­ rotational states of both reactants and products. Furthermore, in areas such as atmospheric, combustion and interstellar chemistry, there is an urgent need for reliable reaction rate constant data over a range of temperatures, and this information is often difficult to obtain in experiments. The classical trajectory method can be applied routinely to simple reactions, but this approach neglects important quantum mechanical effects such as tunnelling and resonances. For al...

  9. Dynamics of the chemical master equation, a strip of chains of equations in d-dimensional space.

    Science.gov (United States)

    Galstyan, Vahe; Saakian, David B

    2012-07-01

    We investigate the multichain version of the chemical master equation, when there are transitions between different states inside the long chains, as well as transitions between (a few) different chains. In the discrete version, such a model can describe the connected diffusion processes with jumps between different types. We apply the Hamilton-Jacobi equation to solve some aspects of the model. We derive exact (in the limit of infinite number of particles) results for the dynamic of the maximum of the distribution and the variance of distribution. PMID:23005386

  10. Chemically induced dynamic electron polarization investigation of the triplet-radical system in the solution of the triplet quencher

    Institute of Scientific and Technical Information of China (English)

    LU, Tong-Xing; CUI, Zhi-Feng; XU, Xin-Sheng; ZHANG, Xian-Yi

    2000-01-01

    The chemically induced dynamic electron polariztiion (CIDEP) of the triplet molecule/triplet quencher/2,2,6,6-te tranethyl-1-piperidinyioxyl (TEMPO) systems were measured using the high time-resolved FESR spectrometer. The competi tion between the radical-triplet pair mechanism (RTPM) and triplet mechanism (TM) or radical pair mechanism (RPM) polarization in the solution of the triplet quencher was investi gated, and the relationship between reaction rate of the radi cal-triplet pair and quenching rate of triplet was deduced.

  11. High-power supersonic chemical lasers: gas-dynamic problems of operation of mobile systems with PRS

    Science.gov (United States)

    Boreysho, A. S.; Malkov, V. M.; Savin, A. V.

    2008-10-01

    Supersonic chemical lasers, such as HF /DF and COIL, have always been in the focus of special interest as the most powerful sources of continuous wave generation. Presently, autonomous mobile laser complexes (both air- and landbased) are being developed on the basis of SCL [1-3]. It is commonly accepted that SCL appeared, conditionally speaking, at the crossroads of a number of sciences: of physics - quantum electronics and physical kinetics; chemistry - combustion theory and chemical kinetics; classic optics - theory of resonators, aero-optics, and gas dynamics (there is a supersonic flow in the SCL channel). Due to this fact, all tasks and problems which could be resolved in the course of SCL development have complex character and could be considered as the next stage of complexity in comparison with the well known similar tasks which had been considered earlier. This is why they should be resolved anew with consideration of the specific aspects of the SCL processes. This is true for the gas-dynamic problems: new parameter areas, non-traditional channel geometry, consideration of new phenomena, etc.Supersonic chemical lasers, such as HF /DF and COIL, have always been in the focus of special interest as the most powerful sources of continuous wave generation. Presently, autonomous mobile laser complexes (both air- and landbased) are being developed on the basis of SCL [1-3]. It is commonly accepted that SCL appeared, conditionally speaking, at the crossroads of a number of sciences: of physics - quantum electronics and physical kinetics; chemistry - combustion theory and chemical kinetics; classic optics - theory of resonators, aero-optics, and gas dynamics (there is a supersonic flow in the SCL channel). Due to this fact, all tasks and problems which could be resolved in the course of SCL development have complex character and could be considered as the next stage of complexity in comparison with the well known similar tasks which had been considered earlier

  12. Molecular Dynamics Simulation of Chemical Vapor Deposition of Amorphous Carbon: Dependence on H/C Ratio of Source Gas

    OpenAIRE

    Ito, Atsushi M.; Takayama, Arimichi; Saito, Seiki; Ohno, Noriyasu; Kajita, Shin; Nakamura, Hiroaki

    2010-01-01

    By molecular dynamics simulation, the chemical vapor deposition of amorphous carbon onto graphite and diamond surfaces was studied. In particular, we investigated the effect of source H/C ratio, which is the ratio of the number of hydrogen atoms to the number of carbon atoms in a source gas, on the deposition process. In the present simulation, the following two source gas conditions were tested: one was that the source gas was injected as isolated carbon and hydrogen atoms, and the other was...

  13. Molecular beam studies of unimolecular and bimolecular chemical reaction dynamics using VUV synchrotron radiation as a product probe

    Energy Technology Data Exchange (ETDEWEB)

    Blank, D.A.

    1997-08-01

    This dissertation describes the use of a new molecular beam apparatus designed to use tunable VUV synchrotron radiation for photoionization of the products from scattering experiments. The apparatus was built at the recently constructed Advanced Light Source at Lawrence Berkeley National Laboratory, a third generation 1-2 GeV synchrotron radiation source. The new apparatus is applied to investigations of the dynamics of unimolecular reactions, photodissociation experiments, and bimolecular reactions, crossed molecular beam experiments. The first chapter describes the new apparatus and the VUV radiation used for photoionization. This is followed by a number of examples of the many advantages provided by using VUV photoionization in comparison with the traditional technique of electron bombardment ionization. At the end of the chapter there is a discussion of the data analysis employed in these scattering experiments. The remaining four chapters are complete investigations of the dynamics of four chemical systems using the new apparatus and provide numerous additional examples of the advantages provided by VUV photoionizaiton of the products. Chapters 2-4 are photofragment translational spectroscopy studies of the photodissociation dynamics of dimethyl sulfoxide, acrylonitrile, and vinyl chloride following absorption at 193 mn. All of these systems have multiple dissociation channels and provide good examples of the ability of the new apparatus to unravel the complex UV photodissociation dynamics that can arise in small polyatomic molecules.

  14. The VENUS/NWChem Software Package. Tight Coupling Between Chemical Dynamics Simulations and Electronic Structure Theory

    Energy Technology Data Exchange (ETDEWEB)

    Lourderaj, Upakarasamy; Sun, Rui; De Jong, Wibe A.; Windus, Theresa L.; Hase, William L.

    2014-03-01

    The interface for VENUS and NWChem, and the resulting software package for direct dynamics simulations are described. The coupling of the two codes is considered to be a tight coupling. The two codes are compiled and linked together and act as one executable with data being passed between the two codes through routine calls. The advantages of this type of coupling are discussed. The interface has been designed to have as little interference as possible with the core codes of both VENUS and NWChem. VENUS is the code that propagates the direct dynamics trajectories and, therefore, is the program that drives the overall execution of VENUS/NWChem. VENUS has remained an essentially sequential code, which uses the highly parallel structure of NWChem. Subroutines of the interface which accomplish the data transmission and communication between the two computer programs are described. Recent examples of the use of VENUS/NWChem for direct dynamics simulations are summarized.

  15. Do High School Chemistry Examinations Inhibit Deeper Level Understanding of Dynamic Reversible Chemical Reactions?

    Science.gov (United States)

    Wheeldon, R.; Atkinson, R.; Dawes, A.; Levinson, R.

    2012-01-01

    Background and purpose: Chemistry examinations can favour the deployment of algorithmic procedures like Le Chatelier's Principle (LCP) rather than reasoning using chemical principles. This study investigated the explanatory resources which high school students use to answer equilibrium problems and whether the marks given for examination answers…

  16. Chemical reactivity of the compressed noble gas atoms and their reactivity dynamics during collisions with protons

    Indian Academy of Sciences (India)

    P K Chattaraj; B Maiti; U Sarkar

    2003-06-01

    Attempts are made to gain insights into the effect of confinement of noble gas atoms on their various reactivity indices. Systems become harder, less polarizable and difficult to excite as the compression increases. Ionization also causes similar effects. A quantum fluid density functional technique is adopted in order to study the dynamics of reactivity parameters during a collision between protons and He atoms in different electronic states for various projectile velocities and impact parameters. Dynamical variants of the principles of maximum hardness, minimum polarizability and maximum entropy are found to be operative.

  17. ELIMED, MEDical and multidisciplinary applications at ELI-Beamlines

    Science.gov (United States)

    Schillaci, F.; Anzalone, A.; Cirrone, G. A. P.; Carpinelli, M.; Cuttone, G.; Cutroneo, M.; De Martinis, C.; Giove, D.; Korn, G.; Maggiore, M.; Manti, L.; Margarone, D.; Musumarra, A.; Perozziello, F. M.; Petrovic, I.; Pisciotta, P.; Renis, M.; Ristic-Fira, A.; Romano, F.; Romano, F. P.; Schettino, G.; Scuderi, V.; Torrisi, L.; Tramontana, A.; Tudisco, S.

    2014-04-01

    ELI-Beamlines is one of the pillars of the pan-European project ELI (Extreme Light Infrastructure). It will be an ultra high-intensity, high repetition-rate, femtosecond laser facility whose main goal is generation and applications of high-brightness X-ray sources and accelerated charged particles in different fields. Particular care will be devoted to the potential applicability of laser-driven ion beams for medical treatments of tumors. Indeed, such kind of beams show very interesting peculiarities and, moreover, laser-driven based accelerators can really represent a competitive alternative to conventional machines since they are expected to be more compact in size and less expensive. The ELIMED project was launched thanks to a collaboration established between FZU-ASCR (ELI-Beamlines) and INFN-LNS researchers. Several European institutes have already shown a great interest in the project aiming to explore the possibility to use laser-driven ion (mostly proton) beams for several applications with a particular regard for medical ones. To reach the project goal several tasks need to be fulfilled, starting from the optimization of laser-target interaction to dosimetric studies at the irradiation point at the end of a proper designed transport beam-line. Researchers from LNS have already developed and successfully tested a high-dispersive power Thomson Parabola Spectrometer, which is the first prototype of a more performing device to be used within the ELIMED project. Also a Magnetic Selection System able to produce a small pencil beam out of a wide energy distribution of ions produced in laser-target interaction has been realized and some preliminary work for its testing and characterization is in progress. In this contribution the status of the project will be reported together with a short description of the of the features of device recently developed.

  18. High Resolution Spectroscopy on an X-ray Absorption Beamline

    OpenAIRE

    Hazemann, Jean-Louis; Proux, Olivier; Nassif, Vivian; Palancher, Hervé; Lahera, Eric; Da Silva, Cécile; Braillard, Aurélien; Testemale, Denis; Diot, Marie-Ange; Alliot, Isabelle; Delnet, William; Manceau, A.; Gélébart, Frédéric; Morand, Marc; Dermigny, Quentin

    2008-01-01

    Abstract A bent crystal spectrometer based on the Rowland circle geometry has been tested on the BM30b/FAME beamline at the European Synchrotron Radiation Facility. The energy resolution of the spectrometer (1.3eV at the Cu K1 energy, i.e. 8047.78eV) allows to perform different kinds of measurements, including X-ray Absorption Spectroscopy, Resonant Inelastic X-ray Scattering and X-ray Raman Scattering experiments. The simplicity of the experimental device makes it easily implemented on a cl...

  19. ELIMED, MEDical and multidisciplinary applications at ELI-Beamlines

    Czech Academy of Sciences Publication Activity Database

    Schillaci, Francesco; Anzalone, A.; Cirrone, Giuseppe A.P.; Carpinelli, M.; Cuttone, G.; Cutroneo, M.; De Martinis, c.; Giove, d.; Korn, Georg; Maggiore, Mario; Manti, L.; Margarone, Daniele; Musumarra, A.; Perozziello, F.M.; Petrovic, I.; Pisciotta, P.; Renis, M.; Ristic-Fira, A.; Romano, F.; Romano, F.P.; Schettino, G.; Scuderi, Valentina; Torrisi, L.; Tramontana, A.; Tudisco, S.

    Vol. 508. Bristol: IOP Publishing, 2014, "012010-1"-"012010-7". ISSN 1742-6588. [Plasma Physics by Laser and Applications 2013 Conference (PPLA2013). Lecce (IT), 02.10.2013-04.10.2013] R&D Projects: GA MŠk ED1.1.00/02.0061; GA MŠk EE.2.3.20.0087 Grant ostatní: ELI Beamlines(XE) CZ.1.05/1.1.00/02.0061; OP VK 2 LaserGen(XE) CZ.1.07/2.3.00/20.0087 Institutional support: RVO:68378271 Keywords : laser ion accelerators * Thomson spectrometer Subject RIV: BL - Plasma and Gas Discharge Physics

  20. Time-resolved imaging of purely valence-electron dynamics during a chemical reaction

    DEFF Research Database (Denmark)

    Hockett, Paul; Bisgaard, Christer Z.; Clarkin, Owen J.;

    2011-01-01

    such as electron(7-10) or X-ray diffraction(11) and X-ray absorption(12) yield complementary information about the atomic motions. Time-resolved methods that are directly sensitive to both valence-electron dynamics and atomic motions include photoelectron spectroscopy(13-15) and high-harmonic generation(16...

  1. Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions

    Czech Academy of Sciences Publication Activity Database

    Dračínský, Martin; Möller, H. M.; Exner, T. E.

    2013-01-01

    Roč. 9, č. 8 (2013), s. 3806-3815. ISSN 1549-9618 R&D Projects: GA ČR GA13-24880S Institutional support: RVO:61388963 Keywords : ab initio molecular dynamics * NMR spectroscopy * DFT calculations * hydration Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.310, year: 2013

  2. Acceleration of the KINETICS Integrated Dynamical/Chemical Computational Model Using MPI

    Science.gov (United States)

    Grossman, Max; Willacy, Karen; Allen, Mark

    2011-01-01

    Understanding the evolution of a planet's atmosphere not only provides a better theoretical understanding of planetary physics and the formation of planets, but also grants useful insight into Earth's own atmosphere. One of the tools used at JPL for the modeling of planetary atmospheres and protostellar disks is KINETICS. KINETICS can simulate years of complex dynamics and chemistry.

  3. The modelling of dynamic chemical state of paper machine unit operations; Dynaamisen kemiallisen tilan mallintaminen paperikoneen yksikkoeoperaatioissa - MPKT 04

    Energy Technology Data Exchange (ETDEWEB)

    Ylen, J.P.; Jutila, P. [Helsinki Univ. of Technology, Otaniemi (Finland)

    1998-12-31

    The chemical state of paper mass is considered to be a key factor to the smooth operation of the paper machine. There are simulators that have been developed either for dynamic energy and mass balances or for static chemical phenomena, but the combination of these is not a straight forward task. Control Engineering Laboratory of Helsinki University of Technology has studied the paper machine wet end phenomena with the emphasis on pH-modelling. VTT (Technical Research Centre of Finland) Process Physics has used thermodynamical modelling successfully in e.g. Bleaching processes. In this research the different approaches are combined in order to get reliable dynamical models and modelling procedures for various unit operations. A flexible pilot process will be constructed and different materials will be processed starting from simple inorganic substances (e.g. Calcium carbonate and distilled water) working towards more complex masses (thick pulp with process waters and various reagents). The pilot process is well instrumented with ion selective electrodes, total calcium analysator and all basic measurements. (orig.)

  4. Physically and chemically stable ionic liquid-infused textured surfaces showing excellent dynamic omniphobicity

    Energy Technology Data Exchange (ETDEWEB)

    Miranda, Daniel F.; Urata, Chihiro; Masheder, Benjamin; Dunderdale, Gary J.; Hozumi, Atsushi, E-mail: a.hozumi@aist.go.jp [National Institute of Advanced Industrial Science and Technology (AIST), 2266-98, Anagahora, Shimo-Shidami, Moriyama-ku, Nagoya, Aichi 463-8560 (Japan); Yagihashi, Makoto [Nagoya Municipal Industrial Research Institute, Rokuban, Atsuta-ku, Nagoya 456-0058 (Japan)

    2014-05-01

    A fluorinated and hydrophobic ionic liquid (IL), 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide, effectively served as an advantageous lubricating liquid for the preparation of physically and chemically stable omniphobic surfaces based on slippery liquid-infused porous surfaces. Here, we used particulate microstructures as supports, prepared by the chemical vapor deposition of 1,3,5,7-tetramethylcyclotetrasiloxane and subsequent surface modification with (3-aminopropyl)triethoxysilane. Confirmed by SEM and contact angle measurements, the resulting IL-infused microtextured surfaces are smooth and not only water but also various low surface tension liquids can easily slide off at low substrate tilt angles of <5°, even after exposure to high temperature, vacuum, and UV irradiation.

  5. Dynamics of the chemical composition and productivity of composts for the cultivation of Agaricus bisporus strains

    Directory of Open Access Journals (Sweden)

    Meire Cristina Nogueira de Andrade

    2013-12-01

    Full Text Available Two compost formulations based on oat straw (Avena sativa and brachiaria (Brachiaria sp. were tested for the cultivation of three Agaricus bisporus strains (ABI-07/06, ABI-05/03, and PB-1. The experimental design was a 2 x 3 factorial scheme (composts x strains with 6 treatments and 8 repetitions (boxes containing 12 kg of compost. The chemical characterization of the compost (humidity, organic matter, carbon, nitrogen, pH, raw protein, ethereal extract, fibers, ash, cellulose, hemicellulose, and lignin before and after the cultivation of A. bisporus and the production (basidiomata mass, productivity, and biological efficiency were evaluated. Data were submitted to variance analysis, and averages were compared by means of the Tukey's test. According to the results obtained, the chemical and production characteristics showed that the best performances for the cultivation of A. bisporus were presented by the compost based on oat and the strain ABI-07/06.

  6. Attribution of ozone changes to dynamical and chemical processes in CCMs and CTMs

    OpenAIRE

    Garny, H.; Grewe, V.; Dameris, M.; Bodeker, G. E.; Stenke, A.

    2011-01-01

    Chemistry-climate models (CCMs) are commonly used to simulate the past and future development of Earth's ozone layer. The fully coupled chemistry schemes calculate the chemical production and destruction of ozone interactively and ozone is transported by the simulated atmospheric flow. Due to the complexity of the processes acting on ozone it is not straightforward to disentangle the influence of individual processes on the temporal development of ozone concentrations. A method is introduced ...

  7. Attribution of ozone changes to dynamical and chemical processes in CCMs and CTMs

    OpenAIRE

    Garny, Hella; Grewe, Volker; Dameris, Martin; Bodeker, Greg; Stenke, Andrea

    2011-01-01

    Chemistry-climate models (CCMs) are commonly used to simulate the past and future development of Earth’s ozone layer. The fully coupled chemistry schemes calculate the chemical production and destruction of ozone interactively and ozone is transported by the simulated atmospheric flow. Due to the complexity of the processes acting on ozone it is not straightforward to disentangle the influence of individual processes on the temporal development of ozone concentrations. A method is intro...

  8. Modelling chemical composition in electric systems ? implications to the dynamics of dye-sensitised solar cells

    OpenAIRE

    Kovanen, T.; Tarhasaari, T.; Kettunen, L.; Korppi-Tommola, J.

    2010-01-01

    Abstract Classical electromagnetism provides limited means to model electric generators. To extend the classical theory in this respect, additional information on microscopic processes is required. In semiconductor devices and electrochemical generators such information may be obtained by modelling chemical composition. Here we use this approach for the modelling of dye-sensitised solar cells. We simulate the steady-state current-voltage characteristics of such a cell, as well as i...

  9. Nonlinear Stochastic Dynamics of Complex Systems, I: A Chemical Reaction Kinetic Perspective with Mesoscopic Nonequilibrium Thermodynamics

    OpenAIRE

    Qian, Hong

    2016-01-01

    We distinguish a mechanical representation of the world in terms of point masses with positions and momenta and the chemical representation of the world in terms of populations of different individuals, each with intrinsic stochasticity, but population wise with statistical rate laws in their syntheses, degradations, spatial diffusion, individual state transitions, and interactions. Such a formal kinetic system in a small volume $V$, like a single cell, can be rigorously treated in terms of a...

  10. Dynamics of the chemical composition and productivity of composts for the cultivation of Agaricus bisporus strains

    OpenAIRE

    Meire Cristina Nogueira de Andrade; João Paulo Furlan de Jesus; Fabrício Rocha Vieira; Sthefany Rodrigues Fernandes Viana; Marta Helena Fillet Spoto; Marli Teixeira de Almeida Minhoni

    2014-01-01

    Two compost formulations based on oat straw (Avena sativa) and brachiaria (Brachiaria sp.) were tested for the cultivation of three Agaricus bisporus strains (ABI-07/06, ABI-05/03, and PB-1). The experimental design was a 2 x 3 factorial scheme (composts x strains) with 6 treatments and 8 repetitions (boxes containing 12 kg of compost). The chemical characterization of the compost (humidity, organic matter, carbon, nitrogen, pH, raw protein, ethereal extract, fibers, ash, cellulose, hemicellu...

  11. Production of cold formaldehyde molecules for study and control of chemical reaction dynamics with hydroxyl radicals

    OpenAIRE

    Hudson, Eric R.; Ticknor, Christopher; Sawyer, Brian C.; Taatjes, Craig A.; Lewandowski, H. J.; Bochinski, J. R.; Bohn, John L.; Ye, Jun

    2005-01-01

    We propose a method for controlling a class of low temperature chemical reactions. Specifically, we show the hydrogen abstraction channel in the reaction of formaldehyde (H$_{2}$CO) and the hydroxyl radical (OH) can be controlled through either the molecular state or an external electric field. We also outline experiments for investigating and demonstrating control over this important reaction. To this end, we report the first Stark deceleration of the H$_{2}$CO molecule. We have decelerated ...

  12. Dynamics of transient metastable states in mixtures under coupled phase ordering and chemical demixing

    OpenAIRE

    Soulé, Ezequiel R.; Rey, Alejandro D.

    2013-01-01

    We present theory and simulation of simultaneous chemical demixing and phase ordering in a polymer-liquid crystal mixture in conditions where isotropic-isotropic phase separation is metastable with respect to isotropic-nematic phase transition. In the case the mechanism is nucleation and growth, it is found that mesophase growth proceeds by a transient metastable phase that surround the ordered phase, and whose lifetime is a function of the ratio of diffusional to orientational mobilities. In...

  13. Atomistic Mechanisms of Chemical Mechanical Polishing of a Cu Surface in Aqueous H2O2: Tight-Binding Quantum Chemical Molecular Dynamics Simulations.

    Science.gov (United States)

    Kawaguchi, Kentaro; Ito, Hiroshi; Kuwahara, Takuya; Higuchi, Yuji; Ozawa, Nobuki; Kubo, Momoji

    2016-05-11

    We applied our original chemical mechanical polishing (CMP) simulator based on the tight-binding quantum chemical molecular dynamics (TB-QCMD) method to clarify the atomistic mechanism of CMP processes on a Cu(111) surface polished with a SiO2 abrasive grain in aqueous H2O2. We reveal that the oxidation of the Cu(111) surface mechanically induced at the friction interface is a key process in CMP. In aqueous H2O2, in the first step, OH groups and O atoms adsorbed on a nascent Cu surface are generated by the chemical reactions of H2O2 molecules. In the second step, at the friction interface between the Cu surface and the abrasive grain, the surface-adsorbed O atom intrudes into the Cu bulk and dissociates the Cu-Cu bonds. The dissociation of the Cu-Cu back-bonds raises a Cu atom from the surface that is mechanically sheared by the abrasive grain. In the third step, the raised Cu atom bound to the surface-adsorbed OH groups is removed from the surface by the generation and desorption of a Cu(OH)2 molecule. In contrast, in pure water, there are no geometrical changes in the Cu surface because the H2O molecules do not react with the Cu surface, and the abrasive grain slides smoothly on the planar Cu surface. The comparison between the CMP simulations in aqueous H2O2 and pure water indicates that the intrusion of a surface-adsorbed O atom into the Cu bulk is the most important process for the efficient polishing of the Cu surface because it induces the dissociation of the Cu-Cu bonds and generates raised Cu atoms that are sheared off by the abrasive grain. Furthermore, density functional theory calculations show that the intrusion of the surface-adsorbed O atoms into the Cu bulk has a high activation energy of 28.2 kcal/mol, which is difficult to overcome at 300 K. Thus, we suggest that the intrusion of surface-adsorbed O atoms into the Cu bulk induced by abrasive grains at the friction interface is a rate-determining step in the Cu CMP process. PMID:27092706

  14. Beamlines on Indus-1 and Indus-2 for X-ray Multilayer Optics and Micro Fabrication Research

    International Nuclear Information System (INIS)

    A soft X-ray/extreme ultra violet (EUV) reflectometry beamline is operational at Indus-1 synchrotron source. The beamline is used for the characterization of multilayer optics for EUV lithography. A soft/deep X-ray lithography beamline is being set up on Indus-2, for undertaking research activities on micro electro mechanical systems (MEMS) and sub micron X-ray lithography structures. Present status of these beamlines is presented

  15. Tracking chemicals in products around the world: introduction of a dynamic substance flow analysis model and application to PCBs.

    Science.gov (United States)

    Li, Li; Wania, Frank

    2016-09-01

    Dynamically tracking flows and stocks of problematic chemicals in products (CiPs) in the global anthroposphere is essential to understanding their environmental fates and risks. The complex behavior of CiPs during production, use and waste disposal makes this a challenging task. Here we introduce and describe a dynamic substance flow model, named Chemicals in Products - Comprehensive Anthropospheric Fate Estimation (CiP-CAFE), which facilitates the quantification of time-variant flows and stocks of CiPs within and between seven interconnected world regions and the generation of global scale emission estimates. We applied CiP-CAFE to polychlorinated biphenyls (PCBs), first to evaluate its ability to reproduce previously reported global-scale atmospheric emission inventories and second to illustrate its potential applications and merits. CiP-CAFE quantifies the pathways of PCBs during production, use and waste disposal stages, thereby deducing the temporal evolution of in-use and waste stocks and identifying their long-term final sinks. Time-variant estimates of PCB emissions into air, water and soil can be attributed to different processes and be fed directly into a global fate and transport model. By capturing the international movement of PCBs as technical chemicals, and in products and waste, CiP-CAFE reveals that the extent of global dispersal caused by humans is larger than that occurring in the natural environment. Sensitivity analysis indicates that the model output is most sensitive to the PCB production volume and the lifetime of PCB-containing products, suggesting that a shortening of that lifetime is key to reducing future PCB emissions. PMID:27431909

  16. Shear viscosity, bulk viscosity, and relaxation times of causal dissipative relativistic fluid-dynamics at finite temperature and chemical potential

    Science.gov (United States)

    Huang, Xu-Guang; Koide, Tomoi

    2012-09-01

    The microscopic formulas for the shear viscosity η, the bulk viscosity ζ, and the corresponding relaxation times τπ and τΠ of causal dissipative relativistic fluid-dynamics are obtained at finite temperature and chemical potential by using the projection operator method. The non-triviality of the finite chemical potential calculation is attributed to the arbitrariness of the operator definition for the bulk viscous pressure. We show that, when the operator definition for the bulk viscous pressure Π is appropriately chosen, the leading-order result of the ratio, ζ over τΠ, coincides with the same ratio obtained at vanishing chemical potential. We further discuss the physical meaning of the time-convolutionless (TCL) approximation to the memory function, which is adopted to derive the main formulas. We show that the TCL approximation violates the time reversal symmetry appropriately and leads results consistent with the quantum master equation obtained by van Hove. Furthermore, this approximation can reproduce an exact relation for transport coefficients obtained by using the f-sum rule derived by Kadanoff and Martin. Our approach can reproduce also the result in Baier et al. (2008) [8] by taking into account the next-order correction to the TCL approximation, although this correction causes several problems.

  17. Quantum Chemical and Molecular Dynamics Study of the Coordination of Th(IV) in Aqueous Solvent

    OpenAIRE

    Réal, Florent; Trumm, Michael; Vallet, Valérie; Schimmelpfennig, Bernd; Masella, Michel; Flament, Jean-Pierre

    2010-01-01

    In this work, we investigate the solvation of tetravalent thorium Th(IV) in aqueous solution using classical molecular dynamics simulations at the 10 ns scale and based on polarizable force-field approaches, which treat explicitly the covalent character of the metal−water interaction (and its inherent cooperative character). We have carried out a thorough analysis of the accuracy of the ab initio data that we used to adjust the force-field parameters. In particular, we show that large atomic ...

  18. Models of disk chemical evolution focusing the pure dynamical radial mixing

    Directory of Open Access Journals (Sweden)

    Re Fiorentin P.

    2012-02-01

    Full Text Available We performed N-body simulations to study the dynamical evolution of a stellar disk inside a Dark Matter (DM halo. Our results evidence how a standard -radially decreasing- metallicity gradient produces a negative vϕ vs. [Fe/H] correlation, similar to that shown by the thin disk stars, while an inverse radial gradient generates a positive rotation-metallicity correlation, as that observed in the old thick population.

  19. Molecular dynamics and quantum mechanics of RNA: Conformational and chemical change we can believe in

    Czech Academy of Sciences Publication Activity Database

    Ditzler, M.A.; Otyepka, M.; Šponer, Jiří; Walter, N.G.

    2010-01-01

    Roč. 43, č. 1 (2010), s. 40-47. ISSN 0001-4842 R&D Projects: GA AV ČR(CZ) IAA400040802; GA MŠk(CZ) LC06030; GA ČR(CZ) GA203/09/1476 Institutional research plan: CEZ:AV0Z50040507; CEZ:AV0Z50040702 Keywords : molecular dynamics * quantum chemistry * RNA Subject RIV: BO - Biophysics Impact factor: 21.840, year: 2010

  20. Performance of beamline 9.3.1 at the ALS: Flux and resolution measurements

    Energy Technology Data Exchange (ETDEWEB)

    Uehara, Y. [Univ. of Nevada, Las Vegas, NV (United States); Fischer, G.; Kring, J.; Perera, R.C.C. [Ernest Orlando Lawrence Berkeley National Lab., CA (United States)

    1997-04-01

    Beamline 9.3.1 at the ALS is a windowless beamline, covering the 1-6 keV photon-energy range. This beamline is the first monochromatic hard x-ray beamline in the ALS, and designed to achieve the goals of high energy resolution, and preservation of the high brightness from the ALS. It consists of a new {open_quotes}Cowan type{close_quotes} double-crystal monochromator and two toroidal mirrors which are positioned before and after the monochromator. The construction of the beamline was completed in December of 1995, with imperfect mirrors. In this report, the authors describe the experimental results of absolute flux measurements and x-ray absorption measurements of gases and solid samples using the present set of mirrors.

  1. A Hybrid Improved Genetic Algorithm and Its Application in Dynamic Optimization Problems of Chemical Processes

    Institute of Scientific and Technical Information of China (English)

    SUN Fan; DU Wenli; QI Rongbin; QIAN Feng; ZHONG Weimin

    2013-01-01

    The solutions of dynamic optimization problems are usually very difficult due to their highly nonlinear and multidimensional nature.Genetic algorithm(GA)has been proved to be a feasible method when the gradient is difficult to calculate.Its advantage is that the control profiles at all time stages are optimized simultaneously,but its convergence is very slow in the later period of evolution and it is easily trapped in the local optimum.In this study,a hybrid improved genetic algorithm(HIGA)for solving dynamic optimization problems is proposed to overcome these defects.Simplex method(SM)is used to perform the local search in the neighborhood of the optimal solution.By using SM,the ideal searching direction of global optimal solution could be found as soon as possible and the convergence speed of the algorithm is improved.The hybrid algorithm presents some improvements,such as protecting the best individual,accepting immigrations,as well as employing adaptive crossover and Gaussian mutation operators.The efficiency of the proposed algorithm is demonstrated by solving several dynamic optimization problems.At last,HIGA is applied to the optimal production of secreted protein in a fed batch reactor and the optimal feed-rate found by HIGA is effective and relatively stable.

  2. Monitoring Ultrafast Chemical Dynamics by Time-Domain X-ray Photo- and Auger-Electron Spectroscopy.

    Science.gov (United States)

    Gessner, Oliver; Gühr, Markus

    2016-01-19

    The directed flow of charge and energy is at the heart of all chemical processes. Extraordinary efforts are underway to monitor and understand the concerted motion of electrons and nuclei with ever increasing spatial and temporal sensitivity. The element specificity, chemical sensitivity, and temporal resolution of ultrafast X-ray spectroscopy techniques hold great promise to provide new insight into the fundamental interactions underlying chemical dynamics in systems ranging from isolated molecules to application-like devices. Here, we focus on the potential of ultrafast X-ray spectroscopy techniques based on the detection of photo- and Auger electrons to provide new fundamental insight into photochemical processes of systems with various degrees of complexity. Isolated nucleobases provide an excellent testing ground for our most fundamental understanding of intramolecular coupling between electrons and nuclei beyond the traditionally applied Born-Oppenheimer approximation. Ultrafast electronic relaxation dynamics enabled by the breakdown of this approximation is the major component of the nucleobase photoprotection mechanisms. Transient X-ray induced Auger electron spectroscopy on photoexcited thymine molecules provides atomic-site specific details of the extremely efficient coupling that converts potentially bond changing ultraviolet photon energy into benign heat. In particular, the time-dependent spectral shift of a specific Auger band is sensitive to the length of a single bond within the molecule. The X-ray induced Auger transients show evidence for an electronic transition out of the initially excited state within only ∼200 fs in contrast to theoretically predicted picosecond population trapping behind a reaction barrier. Photoinduced charge transfer dynamics between transition metal complexes and semiconductor nanostructures are of central importance for many emerging energy and climate relevant technologies. Numerous demonstrations of photovoltaic and

  3. Characterization of electron-deficient chemical bonding of diborane with attosecond electron wavepacket dynamics and laser response

    Energy Technology Data Exchange (ETDEWEB)

    Yonehara, Takehiro, E-mail: yota@mns2.c.u-tokyo.ac.jp [Department of Basic Science, Graduate School of Arts and Sciences, University of Tokyo, Komaba 153-8902, Tokyo (Japan); Takatsuka, Kazuo, E-mail: kaztak@mns2.c.u-tokyo.ac.jp [Department of Basic Science, Graduate School of Arts and Sciences, University of Tokyo, Komaba 153-8902, Tokyo (Japan)

    2009-12-10

    We report a theoretical study of non-adiabatic electrons-nuclei coupled dynamics of diborane H{sub 2}BH{sub 2}BH{sub 2} under several types of short pulse lasers. This molecule is known to have particularly interesting geometrical and electronic structures, which originate from the electron-deficient chemical bondings. We revisit the chemical bonding of diborane from the view point of electron wavepacket dynamics coupled with nuclear motions, and attempt to probe the characteristics of it by examining its response to intense laser fields. We study in the following three aspects, (i) bond formation of diborane by collision between two monoboranes, (ii) attosecond electron wavepacket dynamics in the ground state and first excited state by circularly polarized laser pulse, and (iii) induced fragmentation back to monoborane molecules by linearly polarized laser. The wave lengths of two types of laser field employed are 200 nm (in UV range) and 800 nm (in IR range), and we track the dynamics from hundreds of attoseconds up to few tens of femtoseconds. To this end, we apply the ab initio semiclassical Ehrenfest theory, into which the classical vector potential of a laser field is introduced. Basic features of the non-adiabatic response of electrons to the laser fields is elucidated in this scheme. To analyze the electronic wavepackets thus obtained, we figure out bond order density that is a spatial distribution of the bond order and bond order flux density arising only from the bonding regions, and so on. Main findings in this work are: (i) dimerization of monoboranes to diborane is so efficient that even intense laser is hard to prevent it; (ii) collective motions of electron flux emerge in the central BHHB bonding area in response to the circularly polarized laser fields; (iii) laser polarization with the direction of central two BH bonding vector is efficient for the cleavage of BH{sub 3}-BH{sub 3}; and (iv) nuclear derivative coupling plays a critical role in the

  4. Effects of chemical structure on the dynamic and static surface tensions of short-chain, multi-arm nonionic fluorosurfactants.

    Science.gov (United States)

    Schuster, Thomas; Krumpfer, Joseph W; Schellenberger, Steffen; Friedrich, Reiner; Klapper, Markus; Müllen, Klaus

    2014-08-15

    Fluorinated surfactants with short perfluoroalkyl chains (R(F)) as potential substitutes for the environmentally questionable, long R(F) systems are presented. Three types of nonionic hydrophilic-fluorophilic amphiphiles are synthesized and evaluated based on surface activity in equilibrated (static) and non-equilibrated (dynamic) states. Furthermore, several mono- and disaccharide-based fluorosurfactants are also examined as potential non-bioaccumulative alternatives. A correlation between the chemical structure and resulting surface properties is made by comparing R(F) length, number and size, alkyl-spacer, and hydrophilic moieties. Based on dynamic and static surface tension experiments, the effects of surfactant structure are summarized to provide a basis for the future design of fluorosurfactants. We have found that surfactants with more perfluorinated chains tend to have a higher surface tension reduction, but typically result in slower dynamic behaviors. Using the presented structural characteristics, surfactants with R(F)<4 can be prepared with static surface tensions as low as 18.1 mN/m or reduce surface tension within milliseconds. PMID:24910063

  5. Microfocusing at the PG1 beamline at FLASH

    Energy Technology Data Exchange (ETDEWEB)

    Dziarzhytski, Siarhei; Gerasimova, Natalia; Goderich, Rene; Mey, Tobias; Reininger, Ruben; Rübhausen, Michael; Siewert, Frank; Weigelt, Holger; Brenner, Günter

    2016-01-01

    The Kirkpatrick–Baez (KB) refocusing mirror system installed at the PG1 branch of the plane-grating monochromator beamline at the soft X-ray/XUV free-electron laser in Hamburg (FLASH) is designed to provide tight aberration-free focusing down to 4 µm x 6 µm full width at half-maximum (FWHM) on the sample. Such a focal spot size is mandatory to achieve ultimate resolution and to guarantee best performance of the vacuum-ultraviolet (VUV) off-axis parabolic double-monochromator Raman spectrometer permanently installed at the PG1 beamline as an experimental end-station. The vertical beam size on the sample of the Raman spectrometer, which operates without entrance slit, defines and limits the energy resolution of the instrument which has an unprecedented design value of 2 meV for photon energies below 70 eV and about 15 meV for higher energies up to 200 eV. In order to reach the designed focal spot size of 4 µm FWHM (vertically) and to hold the highest spectrometer resolution, special fully motorized in-vacuum manipulators for the KB mirror holders have been developed and the optics have been aligned employing wavefront-sensing techniques as well as ablative imprints analysis. Aberrations like astigmatism were minimized. In this article the design and layout of the KB mirror manipulators, the alignment procedure as well as microfocus optimization results are presented.

  6. Dedicated Beamline Facilities for Catalytic Research. Synchrotron Catalysis Consortium (SCC)

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Jingguang [Columbia Univ., New York, NY; Frenkel, Anatoly [Yeshiva Univ., New York, NY (United States); Rodriguez, Jose [Brookhaven National Lab. (BNL), Upton, NY (United States); Adzic, Radoslav [Brookhaven National Lab. (BNL), Upton, NY (United States); Bare, Simon R. [UOP LLC, Des Plaines, IL (United States); Hulbert, Steve L. [Brookhaven National Lab. (BNL), Upton, NY (United States); Karim, Ayman [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Mullins, David R. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Overbury, Steve [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2015-03-04

    Synchrotron spectroscopies offer unique advantages over conventional techniques, including higher detection sensitivity and molecular specificity, faster detection rate, and more in-depth information regarding the structural, electronic and catalytic properties under in-situ reaction conditions. Despite these advantages, synchrotron techniques are often underutilized or unexplored by the catalysis community due to various perceived and real barriers, which will be addressed in the current proposal. Since its establishment in 2005, the Synchrotron Catalysis Consortium (SCC) has coordinated significant efforts to promote the utilization of cutting-edge catalytic research under in-situ conditions. The purpose of the current renewal proposal is aimed to provide assistance, and to develop new sciences/techniques, for the catalysis community through the following concerted efforts: Coordinating the implementation of a suite of beamlines for catalysis studies at the new NSLS-II synchrotron source; Providing assistance and coordination for catalysis users at an SSRL catalysis beamline during the initial period of NSLS to NSLS II transition; Designing in-situ reactors for a variety of catalytic and electrocatalytic studies; Assisting experimental set-up and data analysis by a dedicated research scientist; Offering training courses and help sessions by the PIs and co-PIs.

  7. CERN announces the fourth annual Beamline for Schools competition

    CERN Multimedia

    BL4S team

    2016-01-01

    CERN is pleased to announce the fourth annual Beamline for Schools (BL4S) competition. Once again, in 2017, a fully equipped beamline will be made available at CERN for students. As in previous years, two teams will be invited to the Laboratory to execute the experiments they proposed in their applications. The 2017 competition is being made possible thanks to support from the Alcoa Foundation for the second consecutive year.   The competition is open to teams of high-school students aged 16 or older who, if they win, are invited (with two supervisors) to CERN to carry out their experiment. Teams must have at least five students but there is no upper limit to a team’s size (although just nine students per winning team will be invited to CERN). Teams may be composed of pupils from a single school, or from a number of schools working together. As science-loving mega-celebrity Will.I.Am told us: “If you’re interested in science, technology, engineering or ...

  8. Development of vacuum windows for J-PARC hadron beamline

    International Nuclear Information System (INIS)

    Japan Proton Accelerator Research Complex (J-PARC) is now under construction in Tokai-mura by the High Energy Accelerator Research Organization (KEK) and the Japan Atomic Energy Agency (JAEA). J-PARC 50 GeV-PS (Proton Synchrotron) aims of provide more than 100 times higher beam power than that of KEK 12 GeV-PS. An experimental hall for nuclear and particle physics (Hadron-hall) is designed to handle intense slow-extraction proton beam and provide kaons, pions, and other secondary particles for multi-purpose physics use. In the Hadron (HD) beamline, there are three types of vacuum window. One is used for separation of vacuum between 50 GeV-PS and HD beamline. Other are needed for disconnecting vacuum at the T1 target chamber and the Beam dump, respectively, which are operated in atmospheric pressure. These windows have to be made of radiation-resistant materials because of directly exposing to intense beam. In addition, although diameters of windows are rather big, these have to be as thin as possible to reduce beam loss and radiation shields. In order to meet these requirements together with realistic mechanical structure, we have made detail calculations of thermal and mechanical stress from energy deposition and differential pressure, and obtained realistic configurations for each window. (author)

  9. The MCX project: a Powder Diffraction beamline at ELETTRA

    International Nuclear Information System (INIS)

    In order to meet the diffuse need of non-single crystal diffraction experiments using SR, a new bending magnet beamline for Material Characterization by X-rays - MCX - is going to be implemented at ELETTRA, the Italian national Synchrotron Radiation facility in Trieste. The beamline has been designed to work in the range 3-12 keV, exploiting the high brilliance of ELETTRA bending magnets in this spectral region. Photon flux values of interest for specific experiments will be also available in the ranges 2.3-3 keV and 12-23 keV. The main target of the new station is research and development in the area of physics, chemistry and engineering of materials surfaces, thin films and coating technology. The intrinsic flexibility of the proposed geometry makes MCX an ideal tool for diffraction measurements from polycrystalline materials in general (thin films, powder and bulk materials). In addition to the scientific heritage, a valuable activity will be the support to technology and industrial production, for specific tasks of non-destructive control as well as for the development of new products. (authors)

  10. Impact dynamics of water droplets on chemically modified WOx nanowire arrays

    Science.gov (United States)

    Kwak, Geunjae; Lee, Mikyung; Senthil, Karuppanan; Yong, Kijung

    2009-10-01

    The effects of surface energy on the wetting transition for impinging water droplets were investigated on the chemically modified WOx nanowire surfaces. We could modify the surface energy of the nanowires through chemisorption of alkyltrichlorosilanes with various carbon chain lengths and also by the ultraviolet-enhanced decomposition of self assembled monolayer molecules. Three surface wetting states could be identified through the balance between antiwetting and wetting pressures. This approach establishes a simple strategy for design of the water-repellent surface to impinging droplets.

  11. A ``partitioned leaping'' approach for multiscale modeling of chemical reaction dynamics

    Science.gov (United States)

    Harris, Leonard A.; Clancy, Paulette

    2006-10-01

    We present a novel multiscale simulation approach for modeling stochasticity in chemical reaction networks. The approach seamlessly integrates exact-stochastic and "leaping" methodologies into a single partitioned leaping algorithmic framework. The technique correctly accounts for stochastic noise at significantly reduced computational cost, requires the definition of only three model-independent parameters, and is particularly well suited for simulating systems containing widely disparate species populations. We present the theoretical foundations of partitioned leaping, discuss various options for its practical implementation, and demonstrate the utility of the method via illustrative examples.

  12. Spatial dynamics chemical properties in a lowland soil under sugarcane crop

    Science.gov (United States)

    Pereira da Silva, Wellington; Duarte Guedes Cabral de Almeida, Ceres; Machado Siqueira, Glécio; Patrícia Prazeres Marques, Karina; Medeiros Bezerra, Joel; Gomes de Almeida, Brivaldo

    2013-04-01

    Lowland soils are very important to sugarcane crop in rainy coastal zone in Northeast of Brazil. This soil is flat, high yield potential and high natural soil fertility. However, soil salinity problems can be occurred due to incorrect management, poor drainage and seasonal flood. The objective of this study was to evaluate spatial variability of chemical soil properties in a Gley soil under sugarcane crop. The study area is located in Rio Formoso city, Pernambuco (Brazil), at latitude 08°38'91"S and longitude 35°16'08"W, 60.45 m above sea level and average annual rainfall of 2100 mm. The region is characterized by rainy tropical, with dry summer, rainy season between May and August and temperatures ranging from 24 to 29°C. Non-deformed soil samples were collected from the surface layer (0-20 cm) in 5 ha, total of 54 samples. The following chemical properties were studied: pH, electrical conductivity (EC), calcium, magnesium, potassium, sodium, aluminum, hydrogen + aluminum, sum of bases, cation exchange capacity (CEC), sodicity (ESP), aluminum saturation, bases saturation and total exchangeable bases. Descriptive statistics and geostatistical techniques were used to spatial modeling and construction of maps. Overall, the data appeared to be normally distributed, with the exception of Ca, Mg, K, Al and aluminum saturation. The highest coefficient of variation was found for percentage of aluminum saturation (113%) and the lowest was for Na (26.03%). The attributes that spatially dependent models were fitted to the Gaussian (pH and Ca), exponential (Mg) and spherical (base saturation and CEC), the other attributes denoted a pure nugget effect. The presence of nugget effect for most of the attributes is due of the high water table fluctuation and recharge that acts directly on the spatial distribution of them. The maps of spatial variability of chemical soil proprieties showed that EC have been influenced by different chemical elements, but sodium was the

  13. Complex, dynamic combination of physical, chemical and nutritional variables controls spatio-temporal variation of sandy beach community structure.

    Directory of Open Access Journals (Sweden)

    Kelly Ortega Cisneros

    Full Text Available Sandy beach ecological theory states that physical features of the beach control macrobenthic community structure on all but the most dissipative beaches. However, few studies have simultaneously evaluated the relative importance of physical, chemical and biological factors as potential explanatory variables for meso-scale spatio-temporal patterns of intertidal community structure in these systems. Here, we investigate macroinfaunal community structure of a micro-tidal sandy beach that is located on an oligotrophic subtropical coast and is influenced by seasonal estuarine input. We repeatedly sampled biological and environmental variables at a series of beach transects arranged at increasing distances from the estuary mouth. Sampling took place over a period of five months, corresponding with the transition between the dry and wet season. This allowed assessment of biological-physical relationships across chemical and nutritional gradients associated with a range of estuarine inputs. Physical, chemical, and biological response variables, as well as measures of community structure, showed significant spatio-temporal patterns. In general, bivariate relationships between biological and environmental variables were rare and weak. However, multivariate correlation approaches identified a variety of environmental variables (i.e., sampling session, the C∶N ratio of particulate organic matter, dissolved inorganic nutrient concentrations, various size fractions of photopigment concentrations, salinity and, to a lesser extent, beach width and sediment kurtosis that either alone or combined provided significant explanatory power for spatio-temporal patterns of macroinfaunal community structure. Overall, these results showed that the macrobenthic community on Mtunzini Beach was not structured primarily by physical factors, but instead by a complex and dynamic blend of nutritional, chemical and physical drivers. This emphasises the need to recognise ocean

  14. Nanoparticle dynamics in the presence and absence of a cellular uptake altering chemical

    International Nuclear Information System (INIS)

    The far-reaching applications of nanoparticles (NPs) in drug delivery, medical imaging, diagnostics, and therapeutics have led to an increased potential for interfacing with a diverse range of biological environments. While metallic NPs such as copper NPs have been explored for their antimicrobial and catalytic properties, they have been shown to induce undesirable toxic effects. Nonetheless, bio modulators may be employed to control this cytotoxicity. Dynasore is a dynamin GTPase inhibitor that has been shown to rapidly and reversibly block clathrin dependent endocytic traffic within minutes of application. Here, we demonstrate that Dynasore can chemically bio-modulate the toxic effects of copper nanoparticles (Cu NPs), but not through reducing Cu NP internalization. In fact, Dynasore seems to possess secondary effects that have been unreported to date. We propose and test three potential mechanisms of cytotoxicity modulation: 1) through changes in agglomeration pattern, 2) through potential quenching of reactive oxygen species (ROS), and 3) through Cu+2 ion chelation. These results have far-reaching implications for understanding the complex interactions that occur at the interface of NPs in biological environments, especially during mechanistic chemical modification strategies.

  15. 3D dynamics of hydrous thermal-chemical plumes in subduction zones

    Science.gov (United States)

    Zhu, G.; Gerya, T.; Yuen, D.; Connolly, J. A. D.

    2009-04-01

    Mantle wedges are identified as sites of intense thermal convection and thermal-chemical Rayleigh-Taylor instabilities ("cold plumes") controlling distribution and intensity of magmatic activity in subduction zones. To investigate 3D hydrous partially molten cold plumes forming in the mantle wedge in response to slab dehydration, we perform 3D petrological-thermomechanical numerical simulations of the intraoceanic one-sided subduction with spontaneously bending retreating slab characterized by weak hydrated upper interface. I3ELVIS code is used which is developed based on multigrid approach combined with marker-in-cell method with conservative finite-difference schemes. We investigated regional 800 km wide and 200 km deep 3D subduction models with variable 200 to 800 km lateral dimension along the trench using uniform numerical staggered grid with 405x101x101 nodal points and up to 50 million markers. Our results show three patterns (roll(sheet)-, zig-zag- and finger-like) of Rayleigh-Taylor instabilities can develop above the subducting slab, which are controlled by effective viscosity of partially molten rocks. Spatial and temporal periodicity of plumes correlate well with that of volcanic activity in natural intraoceanic arcs such as Japan. High laterally variable surface heat flow predicted in the arc region in response to thermal-chemical plumes activity is also consistent with natural observations.

  16. Ozone decay in chemical reactor for ozone-dynamical disintegration of used tyres

    International Nuclear Information System (INIS)

    The ozone decay kinetics in the chemical reactor intended for used tyres disintegration is investigated experimentally and theoretically. Ozone was synthesized in barrierless ozonizers based on the streamer discharge. The chemical reactor for tyres disintegration in the ozone-air environment represents the cylindrical chamber, which feeds from the ozonizer by ozone-air mixture with the specified rate of volume flow, and with known ozone concentration. The output of the used mixture, which rate of volume flow is also known, is carried out through the ozone destructor. As a result of ozone decay in the volume and on the reactor walls, and output of the used mixture from the reactor, the ozone concentration in the reactor depends from time. In the paper, the analytical expression for dependence of ozone concentration in the reactor from time and from the parameters of a problem such as the volumetric feed rate, ozone concentration on the input in the reactor, volume flow rate of the used mixture, the volume of the reactor and the area of its internal surface is obtained. It is shown that experimental results coincide with good accuracy with analytical ones.

  17. Mechanism resulting in chemical imbalance due to cellular damage associated with mechanoporation: A molecular dynamics study

    Science.gov (United States)

    Sliozberg, Yelena R.; Chantawansri, Tanya L.

    2016-05-01

    To elucidate the mechanism of ion transport through a transmembrane pore, all-atom molecular dynamics simulations were employed. A model membrane where a pore connects the intra- and extra-cellular compartment was considered. Pores with radii of 1.5 nm or less exhibited resealing over the course of 135 ns simulations, and ionic disturbance is minimal. Ion transport through a larger pore (2 nm radius) leads to a substantial change in the intra- and extra-cellular ionic concentrations. The influx of Na+ and Cl- ions down their concentration gradients is greater than the efflux of K+ leading to an osmotic influx of water.

  18. A-minor tertiary interactions in RNA kink-turns. Molecular dynamics and quantum chemical analysis

    Czech Academy of Sciences Publication Activity Database

    Réblová, Kamila; Šponer, Judit E.; Špačková, Naďa; Beššeová, Ivana; Šponer, Jiří

    2011-01-01

    Roč. 115, č. 47 (2011), s. 13897-13910. ISSN 1520-6106 R&D Projects: GA AV ČR(CZ) KJB400040901; GA AV ČR(CZ) IAA400040802; GA ČR(CZ) GD203/09/H046; GA ČR(CZ) GA203/09/1476; GA ČR(CZ) GAP208/10/2302; GA MŠk(CZ) LC06030 Institutional research plan: CEZ:AV0Z50040507; CEZ:AV0Z50040702 Keywords : molecular dynamics * RNA * kink turn Subject RIV: BO - Biophysics Impact factor: 3.696, year: 2011

  19. Imaging the impact of chemically inducible proteins on cellular dynamics in vivo.

    Directory of Open Access Journals (Sweden)

    Hon S Leong

    Full Text Available The analysis of dynamic events in the tumor microenvironment during cancer progression is limited by the complexity of current in vivo imaging models. This is coupled with an inability to rapidly modulate and visualize protein activity in real time and to understand the consequence of these perturbations in vivo. We developed an intravital imaging approach that allows the rapid induction and subsequent depletion of target protein levels within human cancer xenografts while assessing the impact on cell behavior and morphology in real time. A conditionally stabilized fluorescent E-cadherin chimera was expressed in metastatic breast cancer cells, and the impact of E-cadherin induction and depletion was visualized using real-time confocal microscopy in a xenograft avian embryo model. We demonstrate the assessment of protein localization, cell morphology and migration in cells undergoing epithelial-mesenchymal and mesenchymal-epithelial transitions in breast tumors. This technique allows for precise control over protein activity in vivo while permitting the temporal analysis of dynamic biophysical parameters.

  20. High-explosive properties from classical molecular dynamics simulations and quantum-chemical computations

    Energy Technology Data Exchange (ETDEWEB)

    Sewell, T. D. (Thomas D.); Gan, C. K. (Chee Kwan); Jaramillo, E. (Eugenio); Strachan, A. H. (Alejandro H.)

    2004-01-01

    We are using classical molecular dynamics and condensed phase electronic-structure methods to predict some of the thermophysical and mechanical properties that are needed as input to realistic mesoscale models for plastic-bonded explosives. The main materials studied to date are HMX, PETN, Estane copolymer, and bi(2,2-dinitropropyl) formal/acetal (BDNPF/A). Emphasis is placed on non-reactive properties and thermodynamic states relevant to cookoff and shock initiation phenomena. Both crystal and liquid-state properties are of interest. Typical simulation sizes and times are {approx}10{sup 2} molecules and 2-10 ns, respectively. The overarching goal is to develop internally consistent model thermodynamic and elastic mechanical descriptions for the materials. Prioritization among the set of properties amenable to atomistic simulation is made based on ongoing interactions with mesoscale modelers at Los Alamos and elsewhere. Recent work will be summarized and our view of profitable directions for future research will be discussed, including preliminary results for large-scale molecular dynamics simulations of shock response of crystalline HMX.

  1. The chemical dynamics of nanosensors capable of single-molecule detection.

    Science.gov (United States)

    Boghossian, Ardemis A; Zhang, Jingqing; Le Floch-Yin, François T; Ulissi, Zachary W; Bojo, Peter; Han, Jae-Hee; Kim, Jong-Ho; Arkalgud, Jyoti R; Reuel, Nigel F; Braatz, Richard D; Strano, Michael S

    2011-08-28

    Recent advances in nanotechnology have produced the first sensor transducers capable of resolving the adsorption and desorption of single molecules. Examples include near infrared fluorescent single-walled carbon nanotubes that report single-molecule binding via stochastic quenching. A central question for the theory of such sensors is how to analyze stochastic adsorption events and extract the local concentration or flux of the analyte near the sensor. In this work, we compare algorithms of varying complexity for accomplishing this by first constructing a kinetic Monte Carlo model of molecular binding and unbinding to the sensor substrate and simulating the dynamics over wide ranges of forward and reverse rate constants. Methods involving single-site probability calculations, first and second moment analysis, and birth-and-death population modeling are compared for their accuracy in reconstructing model parameters in the presence and absence of noise over a large dynamic range. Overall, birth-and-death population modeling was the most robust in recovering the forward rate constants, with the first and second order moment analysis very efficient when the forward rate is large (>10(-3) s(-1)). The precision decreases with increasing noise, which we show masks the existence of underlying states. Precision is also diminished with very large forward rate constants, since the sensor surface quickly and persistently saturates. PMID:21895176

  2. Decomposition Dynamics and Changes in Chemical Composition of Wheat Straw Residue under Anaerobic and Aerobic Conditions

    Science.gov (United States)

    Gao, Hongjian; Chen, Xi; Wei, Junling; Zhang, Yajie; Zhang, Ligan; Chang, Jiang; Thompson, Michael L.

    2016-01-01

    Soil aeration is a crucial factor that regulates crop residue decomposition, and the chemical composition of decomposing crop residues may change the forms and availability of soil nutrients, such as N and P. However, to date, differences in the chemical composition of crop straw residues after incorporation into soil and during its decomposition under anaerobic vs. aerobic conditions have not been well documented. The objective of the present study was to assess changes in the C-containing functional groups of wheat straw residue during its decomposition in anaerobic and aerobic environments. A 12-month incubation experiment was carried out to investigate the temporal variations of mass, carbon, and nitrogen loss, as well as changes in the chemical composition of wheat (Triticum aestivum L) straw residues under anaerobic and aerobic conditions by measuring C-containing functional groups using solid state nuclear magnetic resonance (NMR) spectroscopy. The residual mass, carbon content, and nitrogen content of the straw residue sharply declined during the initial 3 months, and then slowly decreased during the last incubation period from 3 to 12 months. The decomposition rate constant (k) for mass loss under aerobic conditions (0.022 d-1) was higher than that under anaerobic conditions (0.014 d-1). The residual mass percentage of cellulose and hemicellulose in the wheat straw gradually declined, whereas that of lignin gradually increased during the entire 12-month incubation period. The NMR spectra of C-containing functional groups in the decomposing straw under both aerobic and anaerobic conditions were similar at the beginning of the incubation as well as at 1 month, 6 months, and 12 months. The main alterations in C-containing functional groups during the decomposition of wheat straw were a decrease in the relative abundances of O-alkyl C and an increase in the relative abundances of alkyl C, aromatic C and COO/N-C = O functional groups. The NMR signals of alkyl C

  3. Production of cold formaldehyde molecules for study and control of chemical reaction dynamics with hydroxyl radicals

    CERN Document Server

    Hudson, E R; Sawyer, B C; Taatjes, C A; Lewandowski, H J; Bochinski, J R; Bohn, J L; Ye, J; Hudson, Eric R.; Ticknor, Christopher; Sawyer, Brian C.; Taatjes, Craig A.; Bohn, John L.; Ye, Jun

    2005-01-01

    We propose a method for controlling a class of low temperature chemical reactions. Specifically, we show the hydrogen abstraction channel in the reaction of formaldehyde (H$_{2}$CO) and the hydroxyl radical (OH) can be controlled through either the molecular state or an external electric field. We also outline experiments for investigating and demonstrating control over this important reaction. To this end, we report the first Stark deceleration of the H$_{2}$CO molecule. We have decelerated a molecular beam of H$_{2}$CO essentially to rest, producing cold molecule packets at a temperature of 100 mK with a few million molecules in the packet at a density of $\\sim10^{6}$ cm$^{-3}$.

  4. Potential for ultrafast dynamic chemical imaging with few-cycle infrared lasers

    International Nuclear Information System (INIS)

    We studied the photoelectron spectra generated by an intense few-cycle infrared laser pulse. By focusing on the angular distributions of the back rescattered high energy photoelectrons, we show that accurate differential elastic scattering cross-sections of the target ion by free electrons can be extracted. Since the incident direction and the energy of the free electrons can be easily changed by manipulating the laser's polarization, intensity and wavelength, these extracted elastic scattering cross-sections, in combination with more advanced inversion algorithms, may be used to reconstruct the effective single-scattering potential of the molecule, thus opening up the possibility of using few-cycle infrared lasers as powerful table-top tools for imaging chemical and biological transformations, with the desired unprecedented temporal and spatial resolutions

  5. Relativistic second-order dissipative fluid dynamics at finite chemical potential

    Science.gov (United States)

    Jaiswal, Amaresh; Friman, Bengt; Redlich, Krzysztof

    2016-07-01

    We employ a Chapman-Enskog like expansion for the distribution function close to equilibrium to solve the Boltzmann equation in the relaxation time approximation and subsequently derive second-order evolution equations for dissipative charge currentand shear stress tensor for a system of massless quarks and gluons. We use quantum statistics for the phase space distribution functions to calculate the transport coefficients. We show that, the second-order evolution equations for the dissipative charge current and the shear stress tensor can be decoupled. We find that, for large chemical potential, the charge conductivity is small compared to the shear viscosity. Moreover, we demonstrate that the limiting behaviour of the ratio of heat conductivity to shear viscosity is identicalto that obtained for a strongly coupled conformal plasma.

  6. Photo-induced isomerization and chemical reaction dynamics in superfluid helium droplets

    Science.gov (United States)

    Merritt, Jeremy; Douberly, Gary; Miller, Roger

    2008-03-01

    Near threshold photo-induced isomerization and photo-induced chemical reactions have long been sough after as sensitive probes of the underlying potential energy surface. One of the most important questions asked is how the initially bright quantum state couples to the reaction coordinate, and thus relates to energy transfer in general. Helium droplets have now allowed us to stabilize entrance channel clusters behind very small reaction barriers such that vibrational excitation may result in reaction. Through two examples, namely the isomerization of the 2 binary complexes of HF-HCN Douberly et al. PCCP 2005, 7,463, and the induced reaction of the gallium-HCN complex Merritt et al. JPCA 2007, DOI:10.1021/jp074981e we will show how the branching ratios for reaction and predissociation can determined and the influence of the superfluid He solvent.

  7. Chemical evolution of the Salton Sea, California: Nutrient and selenium dynamics

    Science.gov (United States)

    Schroeder, R.A.; Orem, W.H.; Kharaka, Y.K.

    2002-01-01

    The Salton Sea is a 1000-km2 terminal lake located in the desert area of southeastern California. This saline (???44 000 mg l-1 dissolved solids) lake started as fresh water in 1905-07 by accidental flooding of the Colorado River, and it is maintained by agricultural runoff of irrigation water diverted from the Colorado River. The Salton Sea and surrounding wetlands have recently acquired substantial ecological importance because of the death of large numbers of birds and fish, and the establishment of a program to restore the health of the Sea. In this report, we present new data on the salinity and concentration of selected chemicals in the Salton Sea water, porewater and sediments, emphasizing the constituents of concern: nutrients (N and P), Se and salinity. Chemical profiles from a Salton Sea core estimated to have a sedimentation rate of 2.3 mm yr-1 show increasing concentrations of OC, N, and P in younger sediment that are believed to reflect increasing eutrophication of the lake. Porewater profiles from two locations in the Sea show that diffusion from bottom sediment is only a minor source of nutrients to the overlying water as compared to irrigation water inputs. Although loss of N and Se by microbial-mediated volatilization is possible, comparison of selected element concentrations in river inputs and water and sediments from the Salton Sea indicates that most of the N (from fertilizer) and virtually all of the Se (delivered in irrigation water from the Colorado River) discharged to the Sea still reside within its bottom sediment. Laboratory simulation on mixtures of sediment and water from the Salton Sea suggest that sediment is a potential source of N and Se to the water column under aerobic conditions. Hence, it is important that any engineered changes made to the Salton Sea for remediation or for transfer of water out of the basin do not result in remobilization of nutrients and Se from the bottom sediment into the overlying water.

  8. Spectroscopy and dynamics of chemical reactions in van der Waals complexes

    International Nuclear Information System (INIS)

    Transition metal elements have d valence electrons and are characterized by a great variety of electronic configurations responsible for their specific reactivity. The elements of the second row in particular have 4d and 5s atomic orbitals of similar size and energy which can be both involved in chemical processes. We have been interested in the reactivity of a transition metal element, zirconium, combined with a simple organic functionalized molecule in a van der Waals complex formed in a supersonic molecular beam in the model reaction Zr + CH3F. In this context, one of the chemicals reactions that we are interested in leads to the formation of ZrF. The electronic spectroscopy of ZrF in the spectral domain 400 - 470 nm is extremely rich and surprising for a diatomic molecule. With this study, we have been able to identify the ground state of ZrF (X2Δ) by simulating the observed rotational structures and obtain essential information on the electronic structure. These experimental results are in agreement with ab initio calculations. The excited states of the complex Zr...F-CH3 have been studied with a depopulation method. The spectral domain 615 - 700 nm is particularly interesting because it reveals a group of diffuse bands red-shifted and broadened with respect to the transition a3F → z3F in the metal. This transition is forbidden from the ground state a3F2 of zirconium but allowed from the a3F4 state. Complexation of the metal atom with a CH3F molecule allows coupling of these two states to occur which ensures the optical transition from the ground state of the complex. (author)

  9. Structure and dynamics of acrolein in 1,3(π,π *) excited electronic states: A quantum-chemical study

    Science.gov (United States)

    Bokareva, O. S.; Bataev, V. A.; Pupyshev, V. I.; Godunov, I. A.

    2009-08-01

    The geometrical structure, conformer energy differences, and conformational and vibrational dynamics of acrolein in 1,3(π,π *) electronic states were investigated using a number of single- and multi-reference quantum-chemical methods. Peculiarities of acrolein in the 1(π,π *) state were described with both conformers being significantly non-planar. A Valence Focal-Point Analysis of the conformer energy difference in the 3(π,π *) state was performed. The coupling of the internal rotation about C sbnd C and C dbnd C bonds with large amplitude molecular motions, such as non-planar distortions of carbonyl, methylene, and methyne fragments was also investigated. The corresponding two-dimensional PES sections were constructed.

  10. Electronic processes in fast thermite chemical reactions: A first-principles molecular dynamics study

    Science.gov (United States)

    Shimojo, Fuyuki; Nakano, Aiichiro; Kalia, Rajiv K.; Vashishta, Priya

    2008-06-01

    Rapid reaction of a molten metal with an oxide is the key to understanding recently discovered fast reactions in nanothermite composites. We have investigated the thermite reaction of Fe2O3 with aluminum by molecular dynamics simulations with interatomic forces calculated quantum mechanically in the framework of the density functional theory. A redox reaction to form iron metal and Al2O3 initiates with the rapid formation of Al-O bonds at the interface within 1 ps, followed by the propagation of the combustion front with a velocity of 70 m/s for at least 5 ps at 2000 K. The reaction time for an oxygen atom to change character from Fe2O3 type to Al2O3 type at the interface is estimated to be 1.7±0.9ps , and bond-overlap population analysis has been used to calculate reaction rates.

  11. A tunable focusing beamline for desktop x-ray microtomography

    Science.gov (United States)

    Gurker, N.; Nell, R.; Seiler, G.; Wallner, J.

    1999-07-01

    In this article a desktop x-ray microtomography (μXCT) instrument is presented, which utilizes conventional diffraction tubes and tunable focusing optics. The beamline is based on an elastically bent cylindrical multilayer mirror, given by a coated and rhombic shaped Si wafer, which is placed on bearings with two of its tips and is actuated by a single transverse center force to a desired curvature and herewith focal length. This optical element is used in a grazing incidence reflection geometry, demagnifying the tube focal spot into an image line with width (w) and position following from a classical imaging equation (magnification ratio M). While the tube and the image ("focal") position are kept fixed, the curvature and axial position of the mirror are adaptively controlled for different M values and Bragg angles θ¯ (i.e., pass-energies Ē), which results in a one-dimensional zoom-optical system. The specimen is placed in the high-depth focal region of the condensed beam for the CT-scanning procedure with the slice orientation given by the focusing direction. Minor modifications of the fundamental rhombic mirror shape also enable the establishment of imaging geometries with elliptical and parabolic cylindrical-type optical figures. Multilayer reflection inherently results in a small bandpass of photon energies (ΔE/Ē). Pass-energy Ē is preferably tuned to characteristic lines of the tubes in use (Cr, Cu, Mo target) with the option of also using the white x-ray spectrum. Numerical values of beamline specifications are characterized by: 0.1⩽M⩽1.0, 10⩽w⩽100 μm, 0.5⩽θ¯⩽2°, 5⩽Ē⩽30 keV, ΔE/Ē≲0.1. Photon intensity along the focal line is given by 106tube, mirror reflectivity and M setting. The fundamental principles, the experimental setup and major components of the beamline are described and the theoretical and experimental performance in terms of photon flux, pass-energy bandwidth and beam geometry are evaluated. Examples of

  12. The ELIMED transport and dosimetry beamline for laser-driven ion beams

    Science.gov (United States)

    Romano, F.; Schillaci, F.; Cirrone, G. A. P.; Cuttone, G.; Scuderi, V.; Allegra, L.; Amato, A.; Amico, A.; Candiano, G.; De Luca, G.; Gallo, G.; Giordanengo, S.; Guarachi, L. Fanola; Korn, G.; Larosa, G.; Leanza, R.; Manna, R.; Marchese, V.; Marchetto, F.; Margarone, D.; Milluzzo, G.; Petringa, G.; Pipek, J.; Pulvirenti, S.; Rizzo, D.; Sacchi, R.; Salamone, S.; Sedita, M.; Vignati, A.

    2016-09-01

    A growing interest of the scientific community towards multidisciplinary applications of laser-driven beams has led to the development of several projects aiming to demonstrate the possible use of these beams for therapeutic purposes. Nevertheless, laser-accelerated particles differ from the conventional beams typically used for multiscipilinary and medical applications, due to the wide energy spread, the angular divergence and the extremely intense pulses. The peculiarities of optically accelerated beams led to develop new strategies and advanced techniques for transport, diagnostics and dosimetry of the accelerated particles. In this framework, the realization of the ELIMED (ELI-Beamlines MEDical and multidisciplinary applications) beamline, developed by INFN-LNS (Catania, Italy) and that will be installed in 2017 as a part of the ELIMAIA beamline at the ELI-Beamlines (Extreme Light Infrastructure Beamlines) facility in Prague, has the aim to investigate the feasibility of using laser-driven ion beams for multidisciplinary applications. In this contribution, an overview of the beamline along with a detailed description of the main transport elements as well as the detectors composing the final section of the beamline will be presented.

  13. Earle K. Plyler Prize for Molecular Spectroscopy & Dynamics Lecture: Broadband Rotational Spectroscopy for Chemical Kinetics, Molecular Structure, and Analytical Chemistry

    Science.gov (United States)

    Pate, Brooks

    2013-03-01

    Advances in high-speed digital electronics have enabled a new generation of molecular rotational spectroscopy techniques that provide instantaneous broadband spectral coverage. These techniques use a chirped excitation pulse to coherently excite the molecular sample over a spectral bandwidth of 10 GHz or larger through rapid passage. The subsequent time-domain emission is recorded using high-speed digitizers (up to 100 Gigasample/s) and the frequency domain spectrum is produced by fast Fourier transformation. The chirped-pulse Fourier transform (CP-FT) method has been implemented in the microwave frequency range (2-40 GHz) for studies of cold samples in pulsed jet sources and in the mm-wave/terahertz (THz) frequency range for studies of samples at room-temperature. The method has opened new applications for molecular rotational spectroscopy in the area of chemical kinetics where dynamic rotational spectroscopy is used to measure the rates of unimolecular isomerization reactions in highly excited molecules prepared by pulsed infrared laser excitation. In these applications, the isomerization rate is obtained from an analysis of the overall line shapes which are modified by chemical exchange leading to coalescence behavior similar to the effect in NMR spectroscopy. The sensitivity of the method and the ability to extend it to low frequency (2-8 GHz) have significantly increased the size range of molecules and molecular clusters for structure determination using isotopic substitution to build up the 3D molecular structures atom-by-atom. Application to the structure of water clusters with up to 15 water molecules will be presented. When coupled with advances in solid-state mm-wave/THz devices, this method provides a direct digital technique for analytical chemistry of room-temperature gases based on molecular rotational spectroscopy. These high-throughput methods can analyze complex sample mixtures with unmatched chemical selectivity and short analysis times. Work

  14. Evolution and chemical and dynamical effects of high-mass stars

    CERN Document Server

    Meynet, Georges; Georgy, Cyril; Pignatari, Marco; Hirschi, Raphael; Ekstrom, Sylvia; Maeder, Andre

    2008-01-01

    We review general characteristics of massive stars, present the main observable constraints that stellar models should reproduce. We discuss the impact of massive star nucleosynthesis on the early phases of the chemical evolution of the Milky Way (MW). We show that rotating models can account for the important primary nitrogen production needed at low metallicity. Interestingly such rotating models can also better account for other features as the variation with the metallicity of the C/O ratio. Damped Lyman Alpha (DLA) systems present similar characteristics as the halo of the MW for what concern the N/O and C/O ratios. Although in DLAs, the star formation history might be quite different from that of the halo, in these systems also, rotating stars (both massive and intermediate) probably play an important role for explaining these features. The production of primary nitrogen is accompanied by an overproduction of other elements as $^{13}$C, $^{22}$Ne and s-process elements. We show also how the observed var...

  15. Identifying Enclosed Chemical Reaction and Dynamics at the Molecular Level Using Shell-Isolated Miniaturized Plasmonic Liquid Marble.

    Science.gov (United States)

    Han, Xuemei; Lee, Hiang Kwee; Lee, Yih Hong; Hao, Wei; Liu, Yejing; Phang, In Yee; Li, Shuzhou; Ling, Xing Yi

    2016-04-21

    Current microscale tracking of chemical kinetics is limited to destructive ex situ methods. Here we utilize Ag nanocube-based plasmonic liquid marble (PLM) microreactor for in situ molecular-level identification of reaction dynamics. We exploit the ultrasensitive surface-enhanced Raman scattering (SERS) capability imparted by the plasmonic shell to unravel the mechanism and kinetics of aryl-diazonium surface grafting reaction in situ, using just a 2-μL reaction droplet. This reaction is a robust approach to generate covalently functionalized metallic surfaces, yet its kinetics remain unknown to date. Experiments and simulations jointly uncover a two-step sequential grafting process. An initial Langmuir chemisorption of sulfonicbenzene diazonium (dSB) salt onto Ag surfaces forms an intermediate sulfonicbenzene monolayer (Ag-SB), followed by subsequent autocatalytic multilayer growth of Ag-SB3. Kinetic rate constants reveal 19-fold faster chemisorption than multilayer growth. Our ability to precisely decipher molecular-level reaction dynamics creates opportunities to develop more efficient processes in synthetic chemistry and nanotechnology. PMID:27050645

  16. Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics.

    Science.gov (United States)

    Guo, Dezhou; Zybin, Sergey V; An, Qi; Goddard, William A; Huang, Fenglei

    2016-01-21

    The combustion or detonation of reacting materials at high temperature and pressure can be characterized by the Chapman-Jouguet (CJ) state that describes the chemical equilibrium of the products at the end of the reaction zone of the detonation wave for sustained detonation. This provides the critical properties and product kinetics for input to macroscale continuum simulations of energetic materials. We propose the ReaxFF Reactive Dynamics to CJ point protocol (Rx2CJ) for predicting the CJ state parameters, providing the means to predict the performance of new materials prior to synthesis and characterization, allowing the simulation based design to be done in silico. Our Rx2CJ method is based on atomistic reactive molecular dynamics (RMD) using the QM-derived ReaxFF force field. We validate this method here by predicting the CJ point and detonation products for three typical energetic materials. We find good agreement between the predicted and experimental detonation velocities, indicating that this method can reliably predict the CJ state using modest levels of computation. PMID:26688211

  17. Dynamically- and chemically-induced grain boundary migration in quartz: microstructures, crystallographic fabrics, and trace element contents

    Science.gov (United States)

    Nachlas, Will; Thomas, Jay

    2016-04-01

    Grain boundary migration (GBM) is a common mechanism by which quartz recrystallizes in the Earth. In the most basic sense, GBM occurs as atoms exchange structural positions across a planar defect. Reconstitution of grains via GBM imparts a new crystallographic orientation, but its effect on the geochemistry of recrystallized grains remains uncertain and depends on the kinetic and thermodynamic properties of the moving grain boundary. Two of the dominant driving forces for GBM are lattice strain energy, controlled by the applied stress field, and chemical potential energy, controlled by differences in mineral stability. We present observations from static and dynamic recrystallization experiments showing evidence for GBM in response to both of these driving forces. In static recrystallization experiments, quartz recrystallized in response to local variations in trace-level Ti concentrations, whereas in dynamic recrystallization experiments, quartz recrystallized during dislocation creep in response to the imposed differential stress. Each case produced recrystallized quartz exhibiting diagnostic microstructures, crystallographic fabrics, and trace element contents that can be used to infer the mechanisms of quartz recrystallization and the pressure-temperature conditions at which recrystallization occurred.

  18. The performance of photoemission beamline 6.1

    International Nuclear Information System (INIS)

    The performance of beamline 6.1 has been characterised over several commissioning periods and the results are presented here. The monochromator covers the energy range 20 - 280 eV with an energy resolution of 0.1% of the photon energy. It has been established that a 1200 l/mm blazed grating yields higher flux with lower second order content than a 1200 l/mm lamellar grating. Three electrostatic electron energy analysers are available for use; the fixed MCD HA100 with a resolution of 1.5% of the pass energy; the fixed CMA with a resolution of 2% of the pass energy; and the HA50 on a two axis goniometer with a resolution of 1% of the pass energy. Details are also given of improvements made to the monochromator. (author)

  19. Precision mirror mounting system for UHV compatible synchrotron radiation beamlines

    International Nuclear Information System (INIS)

    A ultra high vacuum compatible system for precision adjustment of the orientation and location of a mirror with respect to incident synchrotron radiation beam has been designed. This will be used for the upcoming photoelectron spectroscopy beamline to be installed on Indus-1. Our ray tracing calculations indicate that positioning of mirror with respect to synchrotron radiation beam direction and other beam line optical components is very critical for good resolution and photon flux. This requires the mirror to have various motions with a precision control over these motions of the order of millidegree for angular and five micron for linear motions. Based on these calculations, design of mirror mount system having various kinematic motions in ultra high vacuum has been worked out and incorporated in the mechanical design of the system. (author). 7 refs., 4 figs

  20. Optimized baffle and aperture placement in neutral beamlines

    Science.gov (United States)

    Stone, R.; Duffy, T.; Vetrovec, J.

    1983-11-01

    Most neutral beamlines contain an iron-core ion-bending magnet that requires shielding between the end of the neutralizer and this magnet. This shielding allows the gas pressure to drop prior to the beam entering the magnet and therefore reduces beam losses in this drift region. The beam losses are reduced even further by eliminating the iron-core magnet and the magnetic shielding altogether. The required bending field is supplied by current coils without the iron poles. In addition, placement of the baffles and apertures affects the cold gas entering the plasma region and the losses in the neutral beam due to re-ionization. The placement of the baffles which, determine the amount of pumping in each chamber, and the apertures, which determine the beam loss were varied. A baffler/aperture configuration is for either minimum cold gas into the plasma region or minimum beam losses, but not both.

  1. ELI-Beamlines laser systems: status and design options

    Czech Academy of Sciences Publication Activity Database

    Rus, Bedřich; Bakule, Pavel; Kramer, Daniel; Korn, Georg; Green, Jonathan T.; Novák, Jakub; Fibrich, Martin; Batysta, František; Thoma, Jiří; Naylon, Jack A.; Mazanec, Tomáš; Vítek, M.; Barros, R.; Koutris, E.; Hřebíček, Jan; Polan, Jiří; Baše, Radek; Homer, Pavel; Košelja, M.; Havlíček, Tomáš; Honsa, Aleš; Novák, Miroslav; Zervos, Charalampos; Korouš, Pavel; Laub, Martin; Houžvička, J.

    Bellingham: SPIE, 2013 - (Hein, J.; Korn, G.; Silva, L.). (Proceedings of SPIE. 8780). ISBN 978-0-8194-9582-2. ISSN 0277-786X. [High-Power, High-Energy, and High-Intensity Laser Technology; and Research Using Extreme Light - Entering New Frontiers with Petawatt-Class Laser s. Praha (CZ), 15.04.2013-17.04.2013] R&D Projects: GA MŠk ED1.1.00/02.0061 Grant ostatní: ELI Beamlines(XE) CZ.1.05/1.1.00/02.0061 Institutional support: RVO:68378271 Keywords : laser s * physics * plasma * ultrafast phenomena * X-ray sources * electrons Subject RIV: BH - Optics, Masers, Laser s

  2. The initial scientific program at the NSLS infrared beamline

    International Nuclear Information System (INIS)

    Unique extraction optics (90 x 90 mrads) at the NSLS U4IR line offer high brightness beams at up to mm wavelengths with a ∼1ns pulse structure. Radiation from this port has now been carefully characterized and agrees well with calculations, making it 100--1000 times brighter than conventional sources in the middle and far infrared regions. Using rapid scan Michelson interferometers with liquid He cooled bolometer detectors we have been able for the first time to measure molecule substrate vibrations in surface science. We have also made the first measurements of the transmission of a film of the high Tc material YBaCuO in the BCS gap region. These initial experiments have demonstrated the advantages of the superior signal to noise available from this infrared beamline. 19 refs., 6 figs

  3. New features at the LURE-D22 SAXS beamline

    International Nuclear Information System (INIS)

    The D22 beamline of the DCI storage ring at LURE is dedicated to the study of structural properties in the field of material science by way of the small-angle X ray scattering (SAXS) technique. The D2 bending magnet of the DCI ring offers a stable source of limited brilliance but long decay time (200 hours) so that the beam can be used up to 110 hours after an injection of the positrons in the ring. Two different settings respectively dedicated to metallurgy and soft matter share the beam time. The latter which is considered here mainly deals with ill condensed matter: non ideal solutions of amphiphiles or polymers, liquid crystals, colloids, gels, xerogels, aerogels. (author)

  4. Chemical equilibria model of strontium-90 adsorption and transport in soil in response to dynamic alkaline conditions.

    Science.gov (United States)

    Spalding, B P; Spalding, I R

    2001-01-15

    Strontium-90 is a major hazardous contaminant of radioactive wastewater and its processing sludges at many Department of Energy (DOE) facilities. In the past, such contaminated wastewater and sludge have been disposed in soil seepage pits, lagoons, or cribs often under highly perturbed alkaline conditions (pH > 12) where 90Sr solubility is low and its adsorption to surrounding soil is high. As natural weathering returns these soils to near-neutral or slightly acidic conditions, the adsorbed and precipitated calcium and magnesium phases, in which 90Sr is carried, change significantly in both nature and amounts. No comprehensive computational method has been formulated previously to quantitatively simulate the dynamics of 90Sr in the soil-groundwater environment under such dynamic and wide-ranging conditions. A computational code, the Hydrologic Utility Model for Demonstrating Integrated Nuclear Geochemical Environmental Responses (HUMDINGER), was composed to describe the changing equilibria of 90Sr in soil based on its causative chemical reactions including soil buffering, pH-dependent cation-exchange capacity, cation selectivity, and the precipitation/dissolution of calcium carbonate, calcium hydroxide, and magnesium hydroxide in response to leaching groundwater characteristics including pH, acid-neutralizing capacity, dissolved cations, and inorganic carbonate species. The code includes a simulation of one-dimensional transport of 90Sr through a soil column as a series of soil mixing cells where the equilibrium soluble output from one cell is applied to the next cell. Unamended soil leaching and highly alkaline soil treatments, including potassium hydroxide, sodium silicate, and sodium aluminate, were simulated and compared with experimental findings using large (10 kg) soil columns that were leached with 90Sr-contaminated groundwater after treatment. HUMDINGER's simulations were in good agreement with dynamic experimental observations of soil exchange capacity

  5. Microfocusing at the PG1 beamline at FLASH.

    Science.gov (United States)

    Dziarzhytski, Siarhei; Gerasimova, Natalia; Goderich, Rene; Mey, Tobias; Reininger, Ruben; Rübhausen, Michael; Siewert, Frank; Weigelt, Holger; Brenner, Günter

    2016-01-01

    The Kirkpatrick-Baez (KB) refocusing mirror system installed at the PG1 branch of the plane-grating monochromator beamline at the soft X-ray/XUV free-electron laser in Hamburg (FLASH) is designed to provide tight aberration-free focusing down to 4 µm × 6 µm full width at half-maximum (FWHM) on the sample. Such a focal spot size is mandatory to achieve ultimate resolution and to guarantee best performance of the vacuum-ultraviolet (VUV) off-axis parabolic double-monochromator Raman spectrometer permanently installed at the PG1 beamline as an experimental end-station. The vertical beam size on the sample of the Raman spectrometer, which operates without entrance slit, defines and limits the energy resolution of the instrument which has an unprecedented design value of 2 meV for photon energies below 70 eV and about 15 meV for higher energies up to 200 eV. In order to reach the designed focal spot size of 4 µm FWHM (vertically) and to hold the highest spectrometer resolution, special fully motorized in-vacuum manipulators for the KB mirror holders have been developed and the optics have been aligned employing wavefront-sensing techniques as well as ablative imprints analysis. Aberrations like astigmatism were minimized. In this article the design and layout of the KB mirror manipulators, the alignment procedure as well as microfocus optimization results are presented. PMID:26698054

  6. First results from the high-brightness x-ray spectroscopy beamline at ALS

    Energy Technology Data Exchange (ETDEWEB)

    Perera, R.C.C.; Ng, W.; Jones, G. [Lawrence Berkeley National Lab., CA (United States)] [and others

    1997-04-01

    Beamline 9.3.1 at the Advanced Light Source (ALS) is a windowless beamline, covering the 1-6 keV photon-energy range, designed to achieve the goal of high brightness at the sample for use in the X-ray Atomic and Molecular Spectroscopy (XAMS) science, surface and interface science, biology and x-ray optical development programs at ALS. X-ray absorption and time of flight photo emission measurements in 2 - 5 keV photon energy in argon along with the flux, resolution, spot size and stability of the beamline will be discussed. Prospects for future XAMS measurements will also be presented.

  7. Conceptual Design of the Small Angle Scattering Beamline at the Australian Synchrotron

    Science.gov (United States)

    Kirby, N.; Boldeman, J. W.; Gentle, I.; Cookson, D.

    2007-01-01

    A high performance small angle and wide angle x-ray scattering (SAXS/WAXS) beamline is one of the initial suite of beamlines to be built at the 3 GeV Australian Synchrotron. This beamline will be ready for use in 2008, for structural analysis across a wide range of research applications over length scales of ˜ 1 to greater than 5000 Å. The instrument is intended for advanced analysis capabilities only possible using synchrotron radiation, such as time, space and energy resolved analysis, and for weak scattering systems. Photon energies will be readily variable between 5.2 and 20 keV.

  8. Conceptual Design of the Small Angle Scattering Beamline at the Australian Synchrotron

    International Nuclear Information System (INIS)

    A high performance small angle and wide angle x-ray scattering (SAXS/WAXS) beamline is one of the initial suite of beamlines to be built at the 3 GeV Australian Synchrotron. This beamline will be ready for use in 2008, for structural analysis across a wide range of research applications over length scales of ∼ 1 to greater than 5000 Aa. The instrument is intended for advanced analysis capabilities only possible using synchrotron radiation, such as time, space and energy resolved analysis, and for weak scattering systems. Photon energies will be readily variable between 5.2 and 20 keV

  9. Progress of projection computed tomography by upgrading of the beamline 37XU of SPring-8

    International Nuclear Information System (INIS)

    Beamline 37XU at SPring-8 has been upgraded for nano-focusing applications. The length of the beamline has been extended to 80 m. By utilizing this length, the beamline has advantages for experiments such as X-ray focusing, X-ray microscopic imaging and X-ray computed tomography. Projection computed tomography measurements were carried out at experimental hutch 3 located 80 m from the light source. CT images of a microcapsule have been successfully obtained with a wide X-ray energy range

  10. Progress of projection computed tomography by upgrading of the beamline 37XU of SPring-8

    Science.gov (United States)

    Terada, Yasuko; Suzuki, Yoshio; Uesugi, Kentaro; Miura, Keiko

    2016-01-01

    Beamline 37XU at SPring-8 has been upgraded for nano-focusing applications. The length of the beamline has been extended to 80 m. By utilizing this length, the beamline has advantages for experiments such as X-ray focusing, X-ray microscopic imaging and X-ray computed tomography. Projection computed tomography measurements were carried out at experimental hutch 3 located 80 m from the light source. CT images of a microcapsule have been successfully obtained with a wide X-ray energy range.

  11. High-Flux Beamline for Ultraviolet and Vacuum-Ultraviolet Circular Dichroism at NSRL

    International Nuclear Information System (INIS)

    This paper describes the commissioning and characterization of an NSRL bending magnet beamline constructed for the measurement of vacuum-ultraviolet circular dichroism on biological and other materials. The beamline provides high fluxes of ultraviolet and vacuum-ultraviolet radiation, which is converted into plane polarized light using a polarizer and subsequently converted into circularly polarized light using a photoelastic modulator with a switching frequency of 50 kHz. The beamline has the best wavelength resolution of 0.3 nm and stray light levels better than 0.03%. Example spectra of (1s)-(+)-10-camphorsulphonic acid (CSA) and myoglobin are given

  12. XAFS at the new materials science beamline 10 at the DELTA storage ring

    Science.gov (United States)

    Lützenkirchen-Hecht, D.; Wagner, R.; Frahm, R.

    2016-05-01

    The layout and the characteristics of the hard X-ray beamline BL 10 at the superconducting asymmetric wiggler at the 1.5 GeV Dortmund Electron Accelerator DELTA are described. Equipped with a stable and robust Si(111) channel-cut monochromator, this beamline is suited for XAFS studies in the spectral range from about 4 keV to ca. 16 keV photon energy. We will illustrate the performance of the beamline, and present EXAFS data obtained from several reference compounds. XANES data measured for dilute sample systems as well as surface sensitive grazing incidence EXAFS obtained from thin film samples will also be discussed.

  13. Imaging in real and reciprocal space at the Diamond beamline I13

    Energy Technology Data Exchange (ETDEWEB)

    Rau, C., E-mail: Christoph.rau@diamond.ac.uk [Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, OX 11 0DE (United Kingdom); University of Manchester, School of Materials Grosvenor St., Manchester, M1 7HS (United Kingdom); Northwestern University School of Medicine, 303 E. Chicago Avenue, Chicago, IL 60611-3008 (United States); Wagner, U. H.; Vila-Comamala, J.; Bodey, A.; Parson, A.; García-Fernández, M.; Pešić, Z. [Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, OX 11 0DE (United Kingdom); De Fanis, A. [Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, OX 11 0DE (United Kingdom); European XFEL GmbH, Notkestraße 85, 22607 Hamburg (Germany)

    2016-01-28

    The Diamond Imaging and Coherence beamline I13 consists of two independent branchlines for imaging in real and reciprocal space. Different microscopies are available providing a range of spatial resolution from 5µm to potentially 5nm. The beamline operates in the energy range of 6-35keV covering different scientific areas such as biomedicine, materials science and geophysics. Several original devices have been developed at the beamline, such as the EXCALIBUR photon counting detector and the combined robot arms for coherent X-ray diffraction.

  14. Progress of projection computed tomography by upgrading of the beamline 37XU of SPring-8

    Energy Technology Data Exchange (ETDEWEB)

    Terada, Yasuko, E-mail: yterada@spring8.or.jp; Suzuki, Yoshio; Uesugi, Kentaro; Miura, Keiko [Japan Synchrotron Radiation Research Institute, SPring-8, 1-1-1 Koto, Sayo, Hyogo 679-5198 (Japan)

    2016-01-28

    Beamline 37XU at SPring-8 has been upgraded for nano-focusing applications. The length of the beamline has been extended to 80 m. By utilizing this length, the beamline has advantages for experiments such as X-ray focusing, X-ray microscopic imaging and X-ray computed tomography. Projection computed tomography measurements were carried out at experimental hutch 3 located 80 m from the light source. CT images of a microcapsule have been successfully obtained with a wide X-ray energy range.

  15. Dedicated full-field X-ray imaging beamline at Advanced Photon Source

    International Nuclear Information System (INIS)

    We report the basic beamline design and current status of a new full-field X-ray imaging facility at Sector 32 of the Advanced Photon Source. The beamline consists of an existing hutch at 40 m and a new experiment enclosure at 77 m from the source, with both monochromatic and white-beam undulator X-ray capabilities. Experimental programs being planned for the beamline include high-speed time-resolved imaging, phase-contrast and coherent imaging, diffraction-enhanced imaging, ultra-small-angle scattering imaging, and phase- and absorption-contrast transmission X-ray microscopy

  16. Dedicated full-field X-ray imaging beamline at Advanced Photon Source

    Energy Technology Data Exchange (ETDEWEB)

    Shen Qun [Advanced Photon Source (APS), Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States)], E-mail: qshen@aps.anl.gov; Lee, Wah-Keat; Fezzaa, Kamel; Chu, Yong S.; De Carlo, Francesco; Jemian, Peter; Ilavsky, Jan; Erdmann, Mark; Long, Gabrielle G. [Advanced Photon Source (APS), Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439 (United States)

    2007-11-11

    We report the basic beamline design and current status of a new full-field X-ray imaging facility at Sector 32 of the Advanced Photon Source. The beamline consists of an existing hutch at 40 m and a new experiment enclosure at 77 m from the source, with both monochromatic and white-beam undulator X-ray capabilities. Experimental programs being planned for the beamline include high-speed time-resolved imaging, phase-contrast and coherent imaging, diffraction-enhanced imaging, ultra-small-angle scattering imaging, and phase- and absorption-contrast transmission X-ray microscopy.

  17. Imaging in real and reciprocal space at the Diamond beamline I13

    International Nuclear Information System (INIS)

    The Diamond Imaging and Coherence beamline I13 consists of two independent branchlines for imaging in real and reciprocal space. Different microscopies are available providing a range of spatial resolution from 5µm to potentially 5nm. The beamline operates in the energy range of 6-35keV covering different scientific areas such as biomedicine, materials science and geophysics. Several original devices have been developed at the beamline, such as the EXCALIBUR photon counting detector and the combined robot arms for coherent X-ray diffraction

  18. Reactibodies generated by kinetic selection couple chemical reactivity with favorable protein dynamics.

    Science.gov (United States)

    Smirnov, Ivan; Carletti, Eugénie; Kurkova, Inna; Nachon, Florian; Nicolet, Yvain; Mitkevich, Vladimir A; Débat, Hélène; Avalle, Bérangère; Belogurov, Alexey A; Kuznetsov, Nikita; Reshetnyak, Andrey; Masson, Patrick; Tonevitsky, Alexander G; Ponomarenko, Natalia; Makarov, Alexander A; Friboulet, Alain; Tramontano, Alfonso; Gabibov, Alexander

    2011-09-20

    Igs offer a versatile template for combinatorial and rational design approaches to the de novo creation of catalytically active proteins. We have used a covalent capture selection strategy to identify biocatalysts from within a human semisynthetic antibody variable fragment library that uses a nucleophilic mechanism. Specific phosphonylation at a single tyrosine within the variable light-chain framework was confirmed in a recombinant IgG construct. High-resolution crystallographic structures of unmodified and phosphonylated Fabs display a 15-Å-deep two-chamber cavity at the interface of variable light (V(L)) and variable heavy (V(H)) fragments having a nucleophilic tyrosine at the base of the site. The depth and structure of the pocket are atypical of antibodies in general but can be compared qualitatively with the catalytic site of cholinesterases. A structurally disordered heavy chain complementary determining region 3 loop, constituting a wall of the cleft, is stabilized after covalent modification by hydrogen bonding to the phosphonate tropinol moiety. These features and presteady state kinetics analysis indicate that an induced fit mechanism operates in this reaction. Mutations of residues located in this stabilized loop do not interfere with direct contacts to the organophosphate ligand but can interrogate second shell interactions, because the H3 loop has a conformation adjusted for binding. Kinetic and thermodynamic parameters along with computational docking support the active site model, including plasticity and simple catalytic components. Although relatively uncomplicated, this catalytic machinery displays both stereo- and chemical selectivity. The organophosphate pesticide paraoxon is hydrolyzed by covalent catalysis with rate-limiting dephosphorylation. This reactibody is, therefore, a kinetically selected protein template that has enzyme-like catalytic attributes. PMID:21896761

  19. The Dart estuary, Devon, UK: a case study of chemical dynamics and pollutant mobility

    Science.gov (United States)

    Schuwerack, P.-M. M.; Neal, M.; Neal, C.

    2007-01-01

    Water, sediments and gill and digestive gland tissues of adult common shore crab (Carcinus maenas), collected at Noss Marina, Sandquay (Britannia Royal Naval College), the Dartmouth Pier, Warfleet Cove and Sugary Cove in the Dart estuary, Devon, UK, were analysed for major, minor and trace elements in spring 2004. Total acid-available measurements analysed included the truly dissolved component and acid-available sediments. Trace metal concentrations are associated largely with particulate and micro-particulate/colloidal phases, the latter being able to pass through standard filter papers. Wide ranges of chemical concentrations were found in the water, sediments and tissues at all the locations. In the water column, 48% of the variance is linked to the sea-salt component (Cl, Na, K, Ca, Mg, B, Li and Sr) and the sediment-associated acid-available fractions are linked to Fe-rich lithogenous materials (Ba, Co, Cu, Fe, Mn, V and Zn). In the sediments, trace elements of Cd, Co, Cr, Fe, Pb, Mn, Ni and V are correlated with the sea salts and associated with the fraction of fine sediments within the total sediment. In the gills and the digestive gland tissues of crabs, high concentrations of Al, Cu and Fe are found and there are correlations between acid-available trace metals of Cu, Cr, Fe, Mn, Ni, Sr and Zn. The relationships between trace metal contaminants, their site-specific concentrations, their temporal and spatial variability and the effects of human activities, such as moorland/agriculture with historic mining and recreational activities in the lower Dart estuary, are discussed.

  20. Exact results in the large system size limit for the dynamics of the Chemical Master Equation, a one dimensional chain of equations

    OpenAIRE

    Martirosyan, Arax; Saakian, David B.

    2012-01-01

    We apply the Hamilton-Jacobi equation (HJE) formalism to solve the dynamics of the Chemical Master Equation (CME). We found exact analytical expressions (in large system-size limit) for the probability distribution, including explicit expression for the dynamics of variance of distribution. We also give the solution for some simple cases of the model with time-dependent rates. We derived the results of Van Kampen method from HJE approach using a special ansatz. Using the Van Kampen method, we...

  1. Quantum Chemical and Molecular Dynamics Study of the Coordination of Th(IV) in Aqueous Solvent

    International Nuclear Information System (INIS)

    In this work, we investigate the solvation of tetravalent thorium Th(IV) in aqueous solution using classical molecular dynamics simulations at the 10 ns scale and based on polarizable force-field approaches, which treat explicitly the covalent character of the metal-water interaction (and its inherent cooperative character). We have carried out a thorough analysis of the accuracy of the ab initio data that we used to adjust the force-field parameters. In particular, we show that large atomic basis sets combined with wave function based methods (such as the MP2 level) have to be preferred to density functional theory when investigating Th(IV)/water aggregates in gas phase. The information extracted from trajectories in solution shows a well structured Th(IV) first hydration shell formed of 8.25 ± 0.2 water molecules and located at about 2.45 ± 0.02 Angstroms and a second shell of 17.5±0.5 water molecules at about 4.75 Angstroms. Concerning the first hydration sphere, our results correspond to the lower bounds of experimental estimates (which range from 8 to 12.7); however, they are in very good agreement with the average of existing experimental data, 2.45 ± 0.02 Angstroms. All our results demonstrate the predictable character of the proposed approach, as well as the need of accounting explicitly for the cooperative character of charge-transfer phenomena affecting the Th(IV)/water interaction to build up reliable and accurate force-field approaches devoted to such studies. (authors)

  2. Quantum chemical and molecular dynamics study of the coordination of Th(IV) in aqueous solvent.

    Science.gov (United States)

    Réal, Florent; Trumm, Michael; Vallet, Valérie; Schimmelpfennig, Bernd; Masella, Michel; Flament, Jean-Pierre

    2010-12-01

    In this work, we investigate the solvation of tetravalent thorium Th(IV) in aqueous solution using classical molecular dynamics simulations at the 10 ns scale and based on polarizable force-field approaches, which treat explicitly the covalent character of the metal-water interaction (and its inherent cooperative character). We have carried out a thorough analysis of the accuracy of the ab initio data that we used to adjust the force-field parameters. In particular, we show that large atomic basis sets combined with wave function-based methods (such as the MP2 level) have to be preferred to density functional theory when investigating Th(IV)/water aggregates in gas phase. The information extracted from trajectories in solution shows a well-structured Th(IV) first hydration shell formed of 8.25 ± 0.2 water molecules and located at about 2.45 ± 0.02 Å and a second shell of 17.5 ± 0.5 water molecules at about 4.75 Å. Concerning the first hydration sphere, our results correspond to the lower bounds of experimental estimates (which range from 8 to 12.7); however, they are in very good agreement with the average of existing experimental data, 2.45 ± 0.02 Å. All our results demonstrate the predictable character of the proposed approach, as well as the need of accounting explicitly for the cooperative character of charge-transfer phenomena affecting the Th(IV)/water interaction to build up reliable and accurate force-field approaches devoted to such studies. PMID:21070066

  3. Recent Major Improvements to the ALS Sector 5 Macromolecular Crystallography Beamlines

    International Nuclear Information System (INIS)

    Although the Advanced Light Source (ALS) was initially conceived primarily as a low energy (1.9GeV) 3rd generation source of VUV and soft x-ray radiation it was realized very early in the development of the facility that a multipole wiggler source coupled with high quality, (brightness preserving), optics would result in a beamline whose performance across the optimal energy range (5-15keV) for macromolecular crystallography (MX) would be comparable to, or even exceed, that of many existing crystallography beamlines at higher energy facilities. Hence, starting in 1996, a suite of three beamlines, branching off a single wiggler source, was constructed, which together formed the ALS Macromolecular Crystallography Facility. From the outset this facility was designed to cater equally to the needs of both academic and industrial users with a heavy emphasis placed on the development and introduction of high throughput crystallographic tools, techniques, and facilities--such as large area CCD detectors, robotic sample handling and automounting facilities, a service crystallography program, and a tightly integrated, centralized, and highly automated beamline control environment for users. This facility was immediately successful, with the primary Multiwavelength Anomalous Diffraction beamline (5.0.2) in particular rapidly becoming one of the foremost crystallographic facilities in the US--responsible for structures such as the 70S ribosome. This success in-turn triggered enormous growth of the ALS macromolecular crystallography community and spurred the development of five additional ALS MX beamlines all utilizing the newly developed superconducting bending magnets ('superbends') as sources. However in the years since the original Sector 5.0 beamlines were built the performance demands of macromolecular crystallography users have become ever more exacting; with growing emphasis placed on studying larger complexes, more difficult structures, weakly diffracting or smaller

  4. I12: the Joint Engineering, Environment and Processing (JEEP) beamline at Diamond Light Source.

    Science.gov (United States)

    Drakopoulos, Michael; Connolley, Thomas; Reinhard, Christina; Atwood, Robert; Magdysyuk, Oxana; Vo, Nghia; Hart, Michael; Connor, Leigh; Humphreys, Bob; Howell, George; Davies, Steve; Hill, Tim; Wilkin, Guy; Pedersen, Ulrik; Foster, Andrew; De Maio, Nicoletta; Basham, Mark; Yuan, Fajin; Wanelik, Kaz

    2015-05-01

    I12 is the Joint Engineering, Environmental and Processing (JEEP) beamline, constructed during Phase II of the Diamond Light Source. I12 is located on a short (5 m) straight section of the Diamond storage ring and uses a 4.2 T superconducting wiggler to provide polychromatic and monochromatic X-rays in the energy range 50-150 keV. The beam energy enables good penetration through large or dense samples, combined with a large beam size (1 mrad horizontally × 0.3 mrad vertically). The beam characteristics permit the study of materials and processes inside environmental chambers without unacceptable attenuation of the beam and without the need to use sample sizes which are atypically small for the process under study. X-ray techniques available to users are radiography, tomography, energy-dispersive diffraction, monochromatic and white-beam two-dimensional diffraction/scattering and small-angle X-ray scattering. Since commencing operations in November 2009, I12 has established a broad user community in materials science and processing, chemical processing, biomedical engineering, civil engineering, environmental science, palaeontology and physics. PMID:25931103

  5. Design and implementation of a flexible beamline for fs electron diffraction experiments

    International Nuclear Information System (INIS)

    Ultrafast Electron Diffraction (UED) has been widely used to investigate the structural dynamics of molecules and materials. Femtosecond (fs) electron bunches are used to obtain diffraction images of a specimen upon photo-excitation by a temporally delayed light pulse. The high cross-section of electrons makes it a very flexible tool for the study of light elements, monolayers and surfaces; at the same time, electrons can travel down to few nanometers (nm) and structural information from the bulk can also be retrieved. In this article, we discuss the design and implementation of a flexible beamline for fs electron diffraction experiments in transmission or reflection geometry. By the use of a radiofrequency (RF) compression cavity synchronized to our laser system, in combination with a set of electron optics, we demonstrate that we can control the beam properties in terms of charge per pulse, transverse spot-size on the sample and temporal duration of the bunches. The characterization of the beam is performed via a light-electrons cross-correlation experiment and we demonstrate an overall temporal resolution around 300 fs for bunches containing up to 105 electrons at a repetition rate of 20 kHz.

  6. Safety Analysis Report: X17B2 beamline Synchrotron Medical Research Facility

    International Nuclear Information System (INIS)

    This report contains a safety analysis for the X17B2 beamline synchrotron medical research facility. Health hazards, risk assessment and building systems are discussed. Reference is made to transvenous coronary angiography

  7. National Synchrotron Light Source user's manual: Guide to the VUV and x-ray beamlines

    International Nuclear Information System (INIS)

    The success of the National Synchrotron Light Source is based, in large part, on the size of the user community and the diversity of the scientific and technical disciplines represented by these users. As evidence of this success, the VUV Ring has just celebrated its 10th anniversary and the X-ray Ring will do the same in 1995. In order to enhance this success, the NSLS User's Manual: Guide to the VUV and X-Ray Beamlines - Fifth Edition, is being published. This Manual presents to the scientific community-at-large the current and projected architecture, capabilities and research programs of the various VUV and X-ray beamlines. Also detailed is the research and computer equipment a General User can expect to find and use at each beamline when working at the NSLS. The Manual is updated periodically in order to keep pace with the constant changes on these beamlines

  8. High-throughput toroidal grating beamline for photoelectron spectroscopy at CAMD

    International Nuclear Information System (INIS)

    A 5 meter toroidal grating (5m-TGM) beamline has been commissioned to deliver 28 mrad of bending magnet radiation to an ultrahigh vacuum endstation chamber to facilitate angle resolved photoelectron spectroscopy. The 5m-TGM beamline is equipped with Au-coated gratings with 300, 600 and 1200 lines/mm providing monochromatized synchrotron radiation in the energy ranges 25-70 eV, 50-120 eV and 100-240 eV, respectively. The beamline delivers excellent flux (∼1014-1017 photons/sec/100 mA) and a combined energy resolution of 189 meV for the beamline (at 1.0 mm slit opening) and HA-50 hemispherical analyzer was obtained at the Fermi level of polycrystalline gold crystal. Our preliminary photoelectron spectroscopy results of phenol adsorption on TiO2 (110) surface reveals the metal ion (Ti) oxidation.

  9. Modernizing the ESRF beamline application software architecture with generic Python modules

    OpenAIRE

    Klora, Jorg

    2002-01-01

    We report on the modernization of the ESRF beamline application software with Python modules. The current building blocks used around the SPEC data acquisition software together with the new elements are presented.

  10. Beamline for Photoemission Spectromicroscopy and Spin Polarized Microscopy with Slow Electrons at CESLAB

    Czech Academy of Sciences Publication Activity Database

    Frank, Luděk

    2008-01-01

    Roč. 15, č. 1 (2008), s. 111-112. ISSN 1210-8529 Institutional research plan: CEZ:AV0Z20650511 Keywords : CESLAB * beamline * LEEM/PEEM Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering

  11. The bio-crystallography beamline (BL41XU) at SPring-8

    CERN Document Server

    Kawamoto, M; Kamiya, N

    2001-01-01

    The bio-crystallography beamline (BL41XU), one of two pilot beamlines at SPring-8, was constructed using a standard in-vacuum-type undulator and opened for general users from domestic and overseas countries. Many tests and improvements were carried out on beamline elements and equipment for macromolecular crystallography, especially on the so-called 'pin-post' water cooling crystal of rotated-inclined double crystal monochromator. The maximum brilliance at sample position reached to 4x10 sup 1 sup 5 photons/s/mm sup 2 /mrad sup 2 at an X-ray energy of 11 keV. Commercially available X-ray detectors of CCD and imaging plate were installed in the experimental station. A beamline control software system for beam tracking and an on-line reader for large-format imaging plate were newly developed.

  12. Safety Analysis Report: X17B2 beamline Synchrotron Medical Research Facility

    Energy Technology Data Exchange (ETDEWEB)

    Gmuer, N.F.; Thomlinson, W.

    1990-02-01

    This report contains a safety analysis for the X17B2 beamline synchrotron medical research facility. Health hazards, risk assessment and building systems are discussed. Reference is made to transvenous coronary angiography. (LSP)

  13. Pharmacophore modeling and molecular dynamics simulation to identify the critical chemical features against human sirtuin 2 inhibitors

    Science.gov (United States)

    Sakkiah, Sugunadevi; Baek, Ayoung; Lee, Keun Woo

    2012-03-01

    Sirtuin 2 (SIRT2) is one of the emerging targets in chemotherapy field and mainly associated with many diseases such as cancer and Parkinson's. Hence, quantitative hypothesis was developed using Discovery Studio v2.5. Top ten resultant hypotheses were generated, among them Hypo1 was selected as a best hypothesis based on the statistical parameters like high cost difference (52), lowest RMS (0.71), and good correlation coefficient (0.96). Hypo1 has been validated by using well known methodologies such as Fischer's randomization method (95% confidence level), test set which has shown the correlation coefficient of 0.93 as well as the goodness of hit (0.65), and enrichment factor (8.80). All the above statistical validations confirm that the chemical features in Hypo1 (1 hydrogen bond acceptor, 1 hydrophobic, and 2 ring aromatic features) was able to inhibit the function of SIRT2. Hence, Hypo1 was used as a query in virtual screening to find a novel scaffolds by screening the various chemical databases. The screened molecules from the databases were checked for the ADMET as well as the drug-like properties. Due to the lack of SIRT2-ligand complex structure in PDB, molecular docking and molecular dynamics (MD) simulation was carried out to find the suitable orientation of ligand in the active site. The representative structure from MD simulations was used as a receptor to dock the molecules which passed the drug-like properties from the virtual screening. Finally, 29 compounds were selected as a potent candidate leads based on the interactions with the active site residues of SIRT2. Thus, the resultant pharmacophore can be used to discover and design the SIRT2 inhibitors with desired biological activity.

  14. eBooking of beam-time over internet for beamlines of Indus synchrotron radiation sources

    International Nuclear Information System (INIS)

    Users from various research labs and academic institutes carry out experiments on beamlines of two Synchrotron Radiation Sources Indus-1 and Indus-2 available at RRCAT, Indore. To carry out experimental work on beamlines of both synchrotron radiation sources, beam-time is booked over Internet by the users of beamlines using user portal designed, developed and deployed over Internet. This portal has made the process of beamtime booking fast, hassle free and paperless as manual booking of beam-time for carrying out experiment on a particular beamline is cumbersome. The portal facilitates in-charge of Indus-1 and Indus-2 beamlines to keep track of users' records, work progress and other activities linked to experiments carried on beamlines. It is important to keep record and provide statistics about the usage of the beam lines from time-to-time. The user portal for e-booking of beam-time has been developed in-house using open source software development tools. Multi-step activities of users and beamline administrators are workflow based with seamless flow of information across various modules and fully authenticated using role based mechanism for different roles of software usage. The software is in regular use since November 2013 and has helped beamline in- charges in efficiently managing various activities related to user registration, booking of beam-time, booking of Guest House, Generation of Security permits, User feedback etc. Design concept, role based authentication mechanism and features provided by the web portal are discussed in detail in this paper. (author)

  15. New developments for the extreme ultraviolet detector radiometry beamline at SURF III

    International Nuclear Information System (INIS)

    The upgrade of the SURF electron storage ring has provided an opportunity to make several improvements to the detector radiometry beamline (BL-9). A new control and data acquisition system has been developed and new high-order-suppression filters have been installed. Fundamental beamline characterizations have been made to evaluate the impact of the upgraded synchrotron radiation source on the calibration of NIST transfer standard photodiodes

  16. Fundamental neutron physics beamline at the spallation neutron source at ORNL

    Energy Technology Data Exchange (ETDEWEB)

    Fomin, N., E-mail: nfomin@utk.edu [University of Tennessee, Knoxville, TN (United States); Greene, G.L. [University of Tennessee, Knoxville, TN (United States); Oak Ridge National Laboratory, Oak Ridge, TN (United States); Allen, R.R.; Cianciolo, V. [Oak Ridge National Laboratory, Oak Ridge, TN (United States); Crawford, C. [University of Kentucky, Lexington, KY (United States); Tito, T.M. [Los Alamos National Laboratory, Los Alamos, NM (United States); Huffman, P.R. [Oak Ridge National Laboratory, Oak Ridge, TN (United States); North Carolina State University, Raleigh, NC (United States); Iverson, E.B. [Oak Ridge National Laboratory, Oak Ridge, TN (United States); Mahurin, R. [Middle Tennessee State University, Murfreesboro, TN (United States); University of Manitoba, Winnipeg, Manitoba (Canada); Snow, W.M. [Indiana University and Center for the Exploration of Energy and Matter, Bloomington, IN (United States)

    2015-02-11

    We describe the Fundamental Neutron Physics Beamline (FnPB) facility located at the Spallation Neutron Source at Oak Ridge National Laboratory. The FnPB was designed for the conduct of experiments that investigate scientific issues in nuclear physics, particle physics, astrophysics and cosmology using a pulsed slow neutron beam. We present a detailed description of the design philosophy, beamline components, and measured fluxes of the polychromatic and monochromatic beams.

  17. Inelastic X-ray Scattering Beamline Collaborative Development Team Final Report

    International Nuclear Information System (INIS)

    This is the final report for the project to create a beam line for inelastic x-ray scattering at the Advanced Photon Source. The facility is complete and operating well, with spectrometers for both high resolution and medium resolution measurements. With the advent of third generation synchrotron sources, inelastic x-ray scattering (IXS) has become a valuable technique to probe the electronic and vibrational states of a wide variety of systems of interest in physics, chemistry, and biology. IXS is a weak probe, and experimental setups are complex and require well-optimized spectrometers which need a dedicated beamline to function efficiently. This project was the result of a proposal to provide a world-class, user friendly beamline for IXS at the Advanced Photon Source. The IXS Collaborative Development Team (IXS-CDT) was formed from groups at the national laboratories and a number of different universities. The beamline was designed from the front end to the experimental stations. Two different experimental stations were provided, one for medium resolution inelastic x-ray scattering (MERIX) and a spectrometer for high resolution inelastic x-ray scattering (HERIX). Funding for this project came from several sources as well as the DOE. The beamline is complete with both spectrometers operating well. The facility is now open to the general user community and there has been a tremendous demand to take advantage of the beamline's capabilities. A large number of different experiments have already been carried out on the beamline. A detailed description of the beamline has been given in the final design report (FDR) for the beamline from which much of the material in this report came. The first part of this report contains a general overview of the project with more technical details given later.

  18. A modified post damping ring bunch compressor beamline for the TESLA linear collider

    International Nuclear Information System (INIS)

    We propose a modified bunch compressor beamline, downstream of the damping ring, for the TESLA linear collider. This modified beamline uses a third harmonic radio-frequency section based on the 3.9 GHz superconducting cavity under development at Fermilab. In our design the beam deceleration is about ∼50 MeV instead of ∼450 MeV in the original design proposed

  19. Upgrade of the small angle X-ray scattering beamlines at the Photon Factory

    International Nuclear Information System (INIS)

    BL-10C and BL-15A at the Photon Factory, which became operational in 1982, are some of the oldest small angle X-ray scattering beamlines in the world. Recently, both beamlines were upgraded for two-dimensional (2D) SAXS-WAXS experiments. A wide-area imaging plate (IP) detector and a fast-readout flat panel (FP) detector were installed at BL-10C and BL-15A, respectively. Preliminary experiments of both systems showed promising results.

  20. Construction and characterization of a laser-driven proton beamline at GSI

    OpenAIRE

    Busold, Simon

    2014-01-01

    The thesis includes the first experiments with the new 100 TW laser beamline of the PHELIX laser facility at GSI Darmstadt to drive a TNSA (Target Normal Sheath Acceleration) proton source at GSI's Z6 experimental area. At consecutive stages a pulsed solenoid has been applied for beam transport and energy selection via chromatic focusing, as well as a radiofrequency cavity for energy compression of the bunch. This novel laser-driven proton beamline, representing a central experiment of the...

  1. A combined quantum chemical/molecular dynamics study of X-ray photoelectron spectra of polyvinyl alcohol using oligomer models

    International Nuclear Information System (INIS)

    X-ray photoelectron spectroscopy (XPS) is a powerful tool for probing the local chemical environment of atoms near surfaces. When applied to soft matter, such as polymers, XPS spectra are frequently shifted and broadened due to thermal atom motion and by interchain interactions. We present a combined quantum mechanical QM/molecular dynamics (MD) simulation of X-ray photoelectron spectra of polyvinyl alcohol (PVA) using oligomer models in order to account for and quantify these effects on the XPS (C1s) signal. In our study, molecular dynamics at finite temperature were performed with a classical forcefield and by ab initio MD (AIMD) using the Car–Parrinello method. Snapshots along the trajectories represent possible conformers and/or neighbouring environments, with different C1s ionization potentials for individual C atoms leading to broadened XPS peaks. The latter are determined by Δ-Kohn Sham calculations. We also examine the experimental practice of gauging XPS (C1s) signals of alkylic C-atoms in C-containing polymers to the C1s signal of polyethylene. We find that (i) the experimental XPS (C1s) spectra of PVA (position and width) can be roughly represented by single-strand models, (ii) interchain interactions lead to red-shifts of the XPS peaks by about 0.6 eV, and (iii) AIMD simulations match the findings from classical MD semi-quantitatively. Further, (iv) the gauging procedure of XPS (C1s) signals to the values of PE, introduces errors of about 0.5 eV

  2. Dose calculation and measurement for bremsstrahlung at BL18U beamline of SSRF

    International Nuclear Information System (INIS)

    Background: Gas bremsstrahlung is one of the most important radiation sources that needs to be taken into consideration for shielding design of beamlines at the third generation synchrotron radiation light source. Shanghai Synchrotron Radiation Facility (SSRF) is one of the third generation synchrotron radiation light source in the world. The Protein Micro-crystallography Beamline (BL18U) is one of the commissioning beamlines and is a representative insertion device beamline at SSRF. Purpose: Estimation of radiation dose induced by scattering bremsstrahlung and photoneutrons at BL18U. Methods: Dose rate distribution induced by scattering bremsstrahlung and photoneutrons at BL18U are performed by Monte Carlo simulation code FLUKA. The radiation dose was analyzed with the variation of slits size, beam current at storage ring and the vacuum. Dose rate of photons and photoneutrons at the outside of the optical enclosure of BL18U were measured by using high sensitivity photon and neutron monitors. Results: The measurement results show that the reliability of the simulation. Conclusion: The simulation and measurement methods presented in this study can be applied to evaluate the dose rate level of other beamline stations at SSRF, and provide references to the shielding design for the following beamlines at SSRF in the near future. (authors)

  3. Fiat Lux - Et Facta Est Lux. The Micro-XAS Beamline Project At The Swiss Light Source (SLS)

    International Nuclear Information System (INIS)

    In view of the increasing awareness of the importance of the micrometer domain in many scientific disciplines, considerable effort has been spent in developing high-resolution X-ray microprobes in the hard X-ray regime using state-of-the-art X-ray focusing devices. The MicroXAS beamline at the Swiss Light Source (SLS) is a microprobe facility, optimized for X-ray absorption spectroscopy, X-ray fluorescence and X-ray diffraction experiments requiring high spatial resolution. SL is capable of providing monochromatic and pink X-ray beams (5-22 keV) with high flux and energy resolution, combined with dynamic (sub-)micron focusing capabilities. A brief description of the project status, first commissioning results, and conceptual details concerning the measurements of radioactive samples are presented here. (author)

  4. Chemical dynamics of acidity and heavy metals in a mine water-polluted soil during decontamination using clean water.

    Science.gov (United States)

    Chen, A; Lin, C; Lu, W; Ma, Y; Bai, Y; Chen, H; Li, J

    2010-03-15

    A column leaching experiment was conducted to investigate the chemical dynamics of the percolating water and washed soil during decontamination of an acidic mine water-polluted soil. The results show that leaching of the contaminated soil with clean water rapidly reduced soluble acidity and ion concentrations in the soils. However, only <20% of the total actual acidity in the soil column was eliminated after 30 leaching cycles. It is likely that the stored acidity continues to be released to the percolating water over a long period of time. During the column leaching, dissolved Cu and Pb were rapidly leached out, followed by mobilization of colloidal Cu and Pb from the exchangeable and the oxide-bound fractions as a result of reduced ionic strength in the soil solution. The soluble Fe contained in the soil was rare, probably because the soil pH was not sufficiently low; marked mobility of colloidal Fe took place after the ionic strength of the percolating water was weakened and the mobilized Fe was mainly derived from iron oxides. In contrast with Cu, Pb and Fe, the concentration of leachate Zn and Mn showed a continuously decreasing trend during the entire period of the experiment. PMID:19913356

  5. Effects of chemical composition and test conditions on the dynamic tensile response of Zr-based metallic glasses

    Science.gov (United States)

    Wang, F.; Laws, K. J.; Trujillo, C. P.; Brown, A. D.; Cerreta, E. K.; Hazell, P. J.; Quadir, M. Z.; Ferry, M.; Escobedo, J. P.

    2015-06-01

    The effects of impact velocity and temperature on the dynamic mechanical behavior of two bulk metallic glasses (BMG) with slightly different elemental compositions (Zr55Cu30Ni5Al30 and Zr46Cu38Ag8Al38) have been investigated. Bullet-shaped samples were accelerated by a gas gun to speeds in the 400 ~ 600m/s range and tested at room temperature and 250 °C. The specimens impacted a steel extrusion die which subjected them to high strains at high strain-rates. The extruded samples were subsequently soft recovered by using low density foams. The deformed specimens were examined by optical and electron microscopy, x-ray diffraction and hardness measurements. The characterization results aided to assess the effect of chemical composition on the microstructural evolution, i.e. phase changes or crystallization, which might influence the ductility on the nominally brittle amorphous BMGs. The most significant results from this study will be presented. School of Engineering and Information Technology, UNSW Canberra.

  6. Dynamic absorption coefficients of CAR and non-CAR resists at EUV

    Science.gov (United States)

    Fallica, Roberto; Stowers, Jason K.; Grenville, Andrew; Frommhold, Andreas; Robinson, Alex P. G.; Ekinci, Yasin

    2016-03-01

    The dynamic absorption coefficients of several CAR and non-CAR EUV photoresists are measured experimentally using a specifically developed setup in transmission mode at the XIL beamline of the Swiss Light Source. The absorption coefficient α and the Dill parameters ABC were measured with unprecedented accuracy. In general the α of resists match very closely with the theoretical value calculated from elemental densities and absorption coefficients, whereas exceptions are observed. In addition, through the direct measurements of the absorption coefficients and dose-to-clear values, we introduce a new figure of merit called Chemical Sensitivity to account for all the post-absorption chemical reaction ongoing in the resist, which is also predicts a quantitative clearing volume, and respectively clearing radius, due to the photon absorption in the resist. These parameters may help in deeper insight into the underlying mechanisms of EUV concept of clearing volume and clearing radius are then defined and quantitatively calculated.

  7. Radiation shielding considerations against gas bremsstrahlung for the BioXAS beamlines at the Canadian Light Source

    International Nuclear Information System (INIS)

    The BioXAS beamlines consist of an undulator beamline followed by two wiggler beamlines sharing the same insertion device. To contain gas bremsstrahlung in the primary optical enclosure (POE), three tungsten blocks are placed, one of which is common to all the three beamlines. A radiation shielding study is carried out for primary and secondary gas bremsstrahlung of the BioXAS beamlines. Dose rates behind the back wall, side wall and the top of the roof are obtained by calculating energy depositions in a water phantom, which surrounds the POE. Discussion is made regarding the adequacy of radiation shielding for the BioXAS beamlines, which will be built in the near future at the Canadian Light Source.

  8. Optimized baffle and aperture placement in neutral beamlines

    International Nuclear Information System (INIS)

    Most neutral beamlines contain an iron-core ion-bending magnet that requires shielding between the end of the neutralizer and this magnet. This shielding allows the gas pressure to drop prior to the beam entering the magnet and therefore reduces beam losses in this drift region. We have found that the beam losses can be reduced even further by eliminating the iron-core magnet and the magnetic shielding altogether. The required bending field can be supplied by current coils without the iron poles. In addition, placement of the baffles and apertures can affect the cold gas entering the plasma region and the losses in the neutral beam due to re-ionization. In our study we varied the placement of the baffles, which determine the amount of pumping in each chamber, and the apertures, which determine the beam loss. Our results indicate that a baffle/aperture configuration can be set for either minimum cold gas into the plasma region or minimum beam losses, but not both

  9. Alignment of the photoelectron spectroscopy beamline at NSRL

    CERN Document Server

    Li, Chaoyang; Wen, Shen; Pan, Congyuan; An, Ning; Du, Xuewei; Zhu, Junfa; Wang, Qiuping

    2013-01-01

    The photoelectron spectroscopy beamline at National Synchrotron Radiation Laboratory (NSRL) is equipped with a spherical grating monochromator with the included angle of 174 deg. Three gratings with line density of 200, 700 and 1200 lines/mm are used to cover the energy region from 60 eV to 1000 eV. After several years operation, the spectral resolution and flux throughput were deteriorated, realignment is necessary to improve the performance. First, the wavelength scanning mechanism, the optical components position and the exit slit guide direction are aligned according to the design value. Second, the gratings are checked by Atomic Force Microscopy (AFM). And then the gas absorption spectrum is measured to optimize the focusing condition of the monochromator. The spectral resolving power is recovered to the designed value of 1000@244eV. The flux at the end station for the 200 lines/mm grating is about 10^10 photons/sec/200mA, which is in accordance with the design. The photon flux for the 700 lines/mm grati...

  10. Current Status of the SANAEM RFQ Accelerator Beamline

    CERN Document Server

    Turemen, G; Ogur, S; Yildiz, V; Mete, O; Oz, S; Ozbey, A; Yildiz, H; Yaman, F; Akgun, Y; Alacakir, A; Bolukdemir, S; Bozbey, A; Sahin, A; Unel, G; Erhan, S

    2015-01-01

    The design and production studies of the proton beamline of SPP, which aims to acquire know-how on proton accelerator technology thru development of man power and serves as particle accelerator technologies test bench, continue at TAEK-SANAEM as a multi-phase project. For the first phase, 20 keV protons will be accelerated to 1.3 MeV by a single piece RFQ. Currently, the beam current and stability tests are ongoing for the Inductively Coupled Plasma ion source. The measured magnetic field maps of the Low Energy Beam Transport solenoids are being used for matching various beam configurations of the ion source to the RFQ by computer simulations. The installation of the low energy diagnostics box was completed in Q1 of 2015. The production of the RFQ cavity was started with aluminum 7075-T6 which will be subsequently coated by Copper to reduce the RF (Ohmic) losses. On the RF side, the development of the hybrid power supply based on solid state and tetrode amplifiers continues. All RF transmission components hav...

  11. Large scale data facility for data intensive synchrotron beamlines

    International Nuclear Information System (INIS)

    ANKA is a synchrotron light source located at the Karlsruhe Institute of Technology, providing light from hard X-rays to the far-infrared for research and technology. It serves as a user facility for the national and international scientific community, currently producing 100 TB of data per year. Within the next two years a couple of additional data intensive beamlines will be operational producing up to 1.6 PB per year. These amounts of data have to be stored and provided on demand to the users. The Large Scale Data Facility LSDF is located on the same campus as ANKA. It is a data service facility dedicated for data intensive scientific experiments. Currently, storage of 4 PB for unstructured as well as structured data and a HADOOP cluster, used as a computing resource for data intensive applications, are available. The campus experiments and the main large data producing facilities are connected via 10 GE network links. An additional 10 GE link exists to the internet. Tools for an easy and transparent access allow scientists to use the LSDF without having to bother about the internal structures and technologies. Open interfaces and APIs support a variety of access methods to the highly available services for high throughput data applications. In close cooperation with ANKA, the LSDF provides assistance to efficiently organize data and meta data structures, and develops and deploys community specific software running on the directly connected computing infrastructure. (authors)

  12. Design, Installation, and Initial Commissioning of the MTA Beamline

    CERN Document Server

    Moore, Craig; Garcia, Fernanda; Gerardi, Michael; Johnstone, Carol; Kobilarcik, Thomas; Kucera, Michael; Kufer, Mathew; Newhart, Duane; Rakhno, Igor; Vogel, Gregory

    2012-01-01

    A new experimental area designed to develop, test and verify muon ionization cooling apparatus using the 400-MeV Fermilab Linac proton beam has been fully installed and is presently being commissioned. Initially, this area was used for cryogenic tests of liquid-hydrogen absorbers for the MUCOOL R&D program and, now, for high-power beam tests of absorbers, high-gradient rf cavities in the presence of magnetic fields (including gas-filled cavities), and other prototype muon-cooling apparatus. The experimental scenarios being developed for muon facilities involve collection, capture, and cooling of large-emittance, high-intensity muon beams--~10**13 muons, so that conclusive tests of the apparatus require full Linac beam, which is 1.6 x 10**13 p/pulse. To support the muon cooling facility, this new primary beamline extracts and transports beam directly from the Linac to the test facility. The design concept for the MuCool facility is taken from an earlier proposal, but modifications were necessary to accommo...

  13. Alignment and commissioning of the APS beamline front ends

    International Nuclear Information System (INIS)

    Fifteen out of forty initial beamline front ends have been installed in the storage-ring tunnel at the 7-GeV Advanced Photon Source (APS). For the front-end installation, a four-step alignment process was designed and consists of (1) prealigning the front-end components with support tables in the preassembly area, (2) installing the components with tables in the storage-ring tunnel and aligning relative to the APS global telescope survey network, (3) confirming the alignment using a tooling laser alignment system, and (4) performing adjustments with the synchrotron-radiation beam during commissioning. The laser alignment system and the prealignment database have been of great importance for the expedient maintenance of front-end components. These tools are very important to a large synchrotron radiation facility, such as the APS, since they make a quick alignment setup possible and minimize alignment time inside the tunnel. This paper will present the four-step alignment process, the laser alignment system, and discuss the alignment confirmation results. copyright 1996 American Institute of Physics

  14. Neutrino Flux Prediction for the NuMI Beamline

    Energy Technology Data Exchange (ETDEWEB)

    Soplin, Leonidas Aliaga [Coll. William and Mary

    2016-01-01

    The determination of the neutrino flux in any conventional neutrino beam presents a challenge for the current and future short and long baseline neutrino experiments. The uncertainties associated with the production and attenuation of the hadrons in the beamline materials along with those associated with the beam optics have a big effect in the flux spectrum knowledge. For experiments like MINERvA, understanding the flux is crucial since it enters directly into every neutrino-nucleus cross-sections measurements. The foundation of this work is predicting the neutrino flux at MINERvA using dedicated measurements of hadron production in hadron-nucleus collisions and incorporating in-situ MINERvA data that can provide additional constraints. This work also includes the prospect for predicting the flux at other detectors like the NOvA Near detector. The procedure and conclusions of this thesis will have a big impact on future hadron production experiments and on determining the flux for the upcoming DUNE experiment.

  15. Quantitative research on higher order harmonics in metrology beamline

    Institute of Scientific and Technical Information of China (English)

    Hongjun ZHOU; Jinjin ZHENG; Tonglin HUO; Guobin ZHANG; Zeming QI; Pengfei ZHONG

    2008-01-01

    The synchrotron radiation spectra of the spherical grating monochromator (SGM) working in the soft X-ray and VUV region are often contaminated by significant amounts of higher order harmonics. They cannot be suppressed completely by suitable filters. Higher order contributions in the spectral radiation standard and metrology beamline were researched using transmission grating (made in-house) and IRD AXUV100G (USA) photodiode detector. The exit beam was dispersed with the transmission grating behind the exit slit of the monochromator, and the contributions of the different orders were analyzed. The higher order distributions were quantitatively determined for three gratings with line densities of 1800, 600 and 200 l/mm.Experiment results show that in wavelengths between 5 nm and 15 nm the contributions of the higher orders to the detector signal are restricted to less than 7% even without the use of filters. In wavelength regions between 5 nm and 34 nm, the contributions of the higher orders to the detector signal are less than 14% with proper Al, Si3N4 and Zr filters, and after being modified by quantum efficiency of the detector, the higher order contributions are restricted to less than 6.5%. The study also shows that higher orders are almost totally suppressed by MgF2 filter when the wavelength ranges between 115-140 nm.

  16. Mirror boxes and mirror mounts for photophysics beamline

    International Nuclear Information System (INIS)

    Photophysics beamline makes use of one metre Seya-Namioka monochromator and two toroidal mirrors in its fore optics. The first toroidal mirror (pre mirror) focuses light originating from the tangent point of the storage ring onto the entrance slit of the monochromator and second toroidal mirror (post mirror) collects light from the exit slit of the monochromator and focuses light onto the sample placed at a distance of about one metre away from the 2nd mirror. To steer light through monochromator and to focus it on the sample of 1mm x 1mm size require precision rotational and translational motion of the mirrors and this has been achieved with the help of precision mirror mounts. Since Indus-1 operates at pressures less than 10-9 m.bar, the mirror mounts should be manipulated under similar ultra high vacuum conditions. Considering these requirements, two mirror boxes and two mirror mounts have been designed and fabricated. The coarse movements to the mirrors are imparted from outside the mirror chamber with the help of x-y tables and precision movements to the mirrors are achieved with the help of mirror mounts. The UHV compatibility and performance of the mirror mounts connected to mirror boxes under ultra high vacuum condition is evaluated. The details of the design, fabrication and performance evaluation are discussed in this report. 5 refs., 9 figs., 1 tab

  17. Status of the Design of the LBNE Neutrino Beamline

    Energy Technology Data Exchange (ETDEWEB)

    Andrews, R.; Chen, A.Z.; Childress, S.C.; Moore, C.D.; Papadimitriou, V.; /Fermilab; Campbell, M.R.; /Fermilab

    2012-05-01

    The Long Baseline Neutrino Experiment (LBNE) will utilize a neutrino beamline facility located at Fermilab to carry out a compelling research program in neutrino physics. The facility will aim a beam of neutrinos toward a detector placed at the Homestake Mine in South Dakota, about 1300 km away. The neutrinos are produced as follows: First, protons extracted from the MI-10 section of the Main Injector (60-120 GeV) hit a solid target above grade and produce mesons. Then, the charged mesons are focused by a set of focusing horns into a 200 m long decay pipe, towards the far detector. Finally, the mesons that enter the decay pipe decay into neutrinos. The parameters of the facility were determined taking into account several factors including the physics goals, the modelling of the facility, spacial and radiological constraints and the experience gained by operating the NuMI facility at Fermilab. The initial beam power is expected to be {approx}700 kW, however some of the parameters were chosen to be able to deal with a beam power of 2.3 MW in order to enable the facility to run with an upgraded accelerator complex. We discuss here the status of the design and the associated challenges.

  18. Neutrino Flux Prediction for the NuMI Beamline

    Energy Technology Data Exchange (ETDEWEB)

    Aliaga Soplin, Leonidas [William-Mary Coll.

    2016-01-01

    The determination of the neutrino flux in any conventional neutrino beam presents a challenge for the current and future short and long baseline neutrino experiments. The uncertainties associated with the production and attenuation of the hadrons in the beamline materials along with those associated with the beam optics have a big effect in the flux spectrum knowledge. For experiments like MINERvA, understanding the flux is crucial since it enters directly into every neutrino-nucleus cross-sections measurements. The foundation of this work is predicting the neutrino flux at MINERvA using dedicated measurements of hadron production in hadron-nucleus collisions and incorporating in-situ MINERvA data that can provide additional constraints. This work also includes the prospect for predicting the flux at other detectors like the NOvA Near detector. The procedure and conclusions of this thesis will have a big impact on future hadron production experiments and on determining the fl ux for the upcoming DUNE experiment.

  19. Recent results of synchrotron radiation induced total reflection X-ray fluorescence analysis at HASYLAB, beamline L

    Energy Technology Data Exchange (ETDEWEB)

    Streli, C. [Atominstitut, Vienna University of Technology, Stadionallee 2, A-1020 Vienna (Austria)]. E-mail: streli@ati.ac.at; Pepponi, G. [ITC-irst, Povo (Italy); Wobrauschek, P. [Atominstitut, Vienna University of Technology, Stadionallee 2, A-1020 Vienna (Austria); Jokubonis, C. [Atominstitut, Vienna University of Technology, Stadionallee 2, A-1020 Vienna (Austria); Falkenberg, G. [Hamburger Synchrotronstrahlungslabor at Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, D-22603 Hamburg (Germany); Zaray, G. [Institute of Inorganic and Applied Chemistry, 3 EOTVOS Univ, Budapest (Hungary); Broekaert, J. [Institute of Anorganic and Applied Chemistry, University Hamburg, Martin-Luther-King-Platz 6, 20146 Hamburg (Germany); Fittschen, U. [Institute of Anorganic and Applied Chemistry, University Hamburg, Martin-Luther-King-Platz 6, 20146 Hamburg (Germany); Peschel, B. [Institute of Anorganic and Applied Chemistry, University Hamburg, Martin-Luther-King-Platz 6, 20146 Hamburg (Germany)

    2006-11-15

    At the Hamburger Synchrotronstrahlungslabor (HASYLAB), Beamline L, a vacuum chamber for synchrotron radiation-induced total reflection X-ray fluorescence analysis, is now available which can easily be installed using the adjustment components for microanalysis present at this beamline. The detector is now in the final version of a Vortex silicon drift detector with 50-mm{sup 2} active area from Radiant Detector Technologies. With the Ni/C multilayer monochromator set to 17 keV extrapolated detection limits of 8 fg were obtained using the 50-mm{sup 2} silicon drift detector with 1000 s live time on a sample containing 100 pg of Ni. Various applications are presented, especially of samples which are available in very small amounts: As synchrotron radiation-induced total reflection X-ray fluorescence analysis is much more sensitive than tube-excited total reflection X-ray fluorescence analysis, the sampling time of aerosol samples can be diminished, resulting in a more precise time resolution of atmospheric events. Aerosols, directly sampled on Si reflectors in an impactor were investigated. A further application was the determination of contamination elements in a slurry of high-purity Al{sub 2}O{sub 3}. No digestion is required; the sample is pipetted and dried before analysis. A comparison with laboratory total reflection X-ray fluorescence analysis showed the higher sensitivity of synchrotron radiation-induced total reflection X-ray fluorescence analysis, more contamination elements could be detected. Using the Si-111 crystal monochromator also available at beamline L, XANES measurements to determine the chemical state were performed. This is only possible with lower sensitivity as the flux transmitted by the crystal monochromator is about a factor of 100 lower than that transmitted by the multilayer monochromator. Preliminary results of X-ray absorption near-edge structure measurements for As in xylem sap from cucumber plants fed with As(III) and As(V) are

  20. MASSIF-1: a beamline dedicated to the fully automatic characterization and data collection from crystals of biological macromolecules

    Energy Technology Data Exchange (ETDEWEB)

    Bowler, Matthew W., E-mail: mbowler@embl.fr [European Molecular Biology Laboratory, Grenoble Outstation, 71 avenue des Martyrs, F-38042 Grenoble (France); Université Grenoble Alpes-EMBL-CNRS, 71 avenue des Martyrs, F-38042 Grenoble (France); Nurizzo, Didier, E-mail: mbowler@embl.fr; Barrett, Ray; Beteva, Antonia; Bodin, Marjolaine [European Synchrotron Radiation Facility, 71 avenue des Martyrs, F-38043 Grenoble (France)

    2015-10-03

    MASSIF-1 (ID30A-1) is a new beamline dedicated to the completely automatic characterization and data collection from crystals of biological macromolecules. MASSIF-1 (ID30A-1) is an ESRF undulator beamline operating at a fixed wavelength of 0.969 Å (12.8 keV) that is dedicated to the completely automatic characterization of and data collection from crystals of biological macromolecules. The first of the ESRF Upgrade MASSIF beamlines to be commissioned, it has been open since September 2014, providing a unique automated data collection service to academic and industrial users. Here, the beamline characteristics and details of the new service are outlined.

  1. First results from the high-brightness X-ray spectroscopy beamline 9.3.1 at ALS

    International Nuclear Information System (INIS)

    Beamline 9.3.1 at the Advanced Light Source (ALS) is a windowless beamline, covering the 1-6 keV photon-energy range. This beamline is designed to achieve the goal of high brightness at the sample for use in the X-ray Atomic and Molecular Spectroscopy (XAMS) science, surface and interface science, biology, and x-ray optical development programs at ALS. X-ray absorption and time of flight photoemission measurements in 2 - 5 keV photon energy along with the flux, resolution, spot size and stability of the beamline will be discussed. Prospects for future XAMS measurements will also be presented

  2. First results from the high-brightness x-ray spectroscopy beamline 9. 3.1 at ALS

    International Nuclear Information System (INIS)

    Beamline 9.3.1 at the Advanced Light Source (ALS) is a windowless beamline, covering the 1-6 keV photon-energy range. This beamline is designed to achieve the goal of high brightness at the sample for use in the X-ray Atomic and Molecular Spectroscopy (XAMS) science, surface and interface science, biology, and x-ray optical development programs at ALS. X-ray absorption and time of flight photoemission measurements in 2 - 5 keV photon energy along with the flux, resolution, spot size and stability of the beamline will be discussed. Prospects for future XAMS measurements will also be presented

  3. MASSIF-1: a beamline dedicated to the fully automatic characterization and data collection from crystals of biological macromolecules

    International Nuclear Information System (INIS)

    MASSIF-1 (ID30A-1) is a new beamline dedicated to the completely automatic characterization and data collection from crystals of biological macromolecules. MASSIF-1 (ID30A-1) is an ESRF undulator beamline operating at a fixed wavelength of 0.969 Å (12.8 keV) that is dedicated to the completely automatic characterization of and data collection from crystals of biological macromolecules. The first of the ESRF Upgrade MASSIF beamlines to be commissioned, it has been open since September 2014, providing a unique automated data collection service to academic and industrial users. Here, the beamline characteristics and details of the new service are outlined

  4. Optical design of an x-ray absorption spectroscopy beamline at Indus-2 synchrotron radiation source

    International Nuclear Information System (INIS)

    Details of optical design of EXAFS beamline at Indus-2 SRS, under development at CAT, Indore, have been discussed in this report. This beamline will cover the photon energy range of 5 keV to 20 keV and will use a bent crystal of Si(111) having 2d value equal to 6.2709 A. It will accept a horizontal divergence of 1.5 mrad. The heart of the beamline is the bent crystal polychromator which will disperse and focus the synchrotron beam at the experimental sample position. The transmitted radiation from the sample will be, subsequently, detected by a position sensitive detector (CCD type). The detector length is 25 mm. Assuming a suitable value for the distance between the source and the crystal, we have computed several geometrical parameters of the beamline, such as, Bragg angle, crystal length, crystal radius, crystal to sample distance, sample to detector distance, etc. for three different photon energies, namely, 5 keV, 10 keV, and 20 keV. The band passes around these photon energies are 0.3 keV, 1 keV and 2 keV respectively. It has been found that computed geometrical parameters are well within acceptable limits. An extensive ray tracing work was done using the software program SHADOW to evaluate the imaging properties of the beamline. It was established that the image spot size at the sample position improved substantially when the crystal is changed from spherical cylinder shape to elliptic cylinder shape. From the ray intensity plots, the average resolution of the crystal bender was estimated to be 1 eV per channel. Finally based on the optical layout of the beamline, a schematic mechanical layout of the beamline has been prepared. (author)

  5. Identification and Quantification of Volatile Chemical Spoilage Indexes Associated with Bacterial Growth Dynamics in Aerobically Stored Chicken.

    Science.gov (United States)

    Mikš-Krajnik, Marta; Yoon, Yong-Jin; Ukuku, Dike O; Yuk, Hyun-Gyun

    2016-08-01

    Volatile organic compounds (VOCs) as chemical spoilage indexes (CSIs) of raw chicken breast stored aerobically at 4, 10, and 21 °C were identified and quantified using solid phase microextraction (SPME) combined with gas chromatography-mass spectrometry (GC-MS). The growth dynamics of total viable count (TVC), psychrotrophs, Pseudomonas spp., lactic acid bacteria (LAB), Brochothrix thermosphacta and H2 S producing bacteria were characterized based on maximum growth rates (μmax ), maximal microbial concentration (Nmax ) and at the moment of microbial shelf life (Svalues ), calculated from Gompertz-fitted growth curves. Pseudomonas spp. was predominant species, while B. thermosphacta was characterized by the highest μmax . The microbiological and sensory shelf lives were estimated based on TVC, Pseudomonas spp., and B. thermosphacta counts and sensory evaluation, respectively. Among 27 VOCs identified by GC-MS in spoiled chicken samples, ethanol (EtOH), 1-butanol-3-methyl (1But-3M), and acetic acid (C2 ) achieved the highest Pearson's correlation coefficients of 0.66, 0.61, and 0.59, respectively, with TVC, regardless of storage temperature. Partial least squares (PLS) regression revealed that the synthesis of 1But-3M and C2 was most likely induced by the metabolic activity of B. thermosphacta and LAB, while EtOH was attributed to Pseudomonas spp. The increase in concentration of selected volatile spoilage markers (EtOH, 1But-3M, and C2 ) in the headspace over spoiled chicken breast was found to be statistically significant (P < 0.05) with TVC growth. These findings highlight the possibility of analyzing the combination of 3 selected spoilage markers: EtOH, 1But-3M, and C2 as rapid evaluation for poultry quality testing using SPME-GC-MS. PMID:27332555

  6. Elucidating collision induced dissociation products and reaction mechanisms of protonated uracil by coupling chemical dynamics simulations with tandem mass spectrometry experiments.

    Science.gov (United States)

    Molina, Estefanía Rossich; Ortiz, Daniel; Salpin, Jean-Yves; Spezia, Riccardo

    2015-12-01

    In this study we have coupled mixed quantum-classical (quantum mechanics/molecular mechanics) direct chemical dynamics simulations with electrospray ionization/tandem mass spectrometry experiments in order to achieve a deeper understanding of the fragmentation mechanisms occurring during the collision induced dissociation of gaseous protonated uracil. Using this approach, we were able to successfully characterize the fragmentation pathways corresponding to ammonia loss (m/z 96), water loss (m/z 95) and cyanic or isocyanic acid loss (m/z 70). Furthermore, we also performed experiments with isotopic labeling completing the fragmentation picture. Remarkably, fragmentation mechanisms obtained from chemical dynamics simulations are consistent with those deduced from isotopic labeling. PMID:26634967

  7. New beamline dedicated to solution scattering from biological macromolecules at the ESRF

    International Nuclear Information System (INIS)

    The new bio-SAXS beamline (ID14-3 at the ESRF, Grenoble, France) is dedicated exclusively to small-angle scattering experiments of biological macromolecules in solution and has been in user operation since November 2008. Originally a protein crystallography beamline, ID14-3 was refurbished, still as a part of the ESRF Structural Biology group, with the main aim to provide a facility with 'quick and easy' access to satisfy rapidly growing demands from crystallographers, biochemists and structural biologists. The beamline allows manual and automatic sample loading/unloading, data collection, processing (conversion of a 2D image to a normalized 1D X-ray scattering profile) and analysis. The users obtain on-line standard data concerning the size (radius of gyration, maximum dimension and volume) and molecular weight of samples which allow on-the fly ab-inito shape reconstruction in order to provide feedback enabling the data collection strategies to be optimized. Automation of sample loading is incorporated on the beamline using a device constructed in collaboration between the EMBL (Grenoble and Hamburg outstations) and the ESRF. Semi/automated data analysis is implemented following the model of the SAXS facility at X33, EMBL Hamburg. This paper describes the bio-SAXS beamline and set-up characteristics together with the examples of user data obtained.

  8. CAT Guide and Beamline Directory. A key to APS Collaborative Access Teams

    International Nuclear Information System (INIS)

    The Advanced Photon Source (APS), a national user facility for synchrotrons radiation research, is located at Argonne National Laboratory, approximately 25 miles southwest of Chicago, Illinois. The APS is considered a third-generation synchrotrons radiation facility (specifically designed to accommodate insertion devices to serve as radiation sources) and is one of three such facilities in the world. Currently, it is the most brilliant source in the United States for research in such diverse fields as biology, medicine, materials science, chemistry, geology, agriculture and soil science, physics, and manufacturing technology. Researchers use the APS either as members of Collaborative Access Teams (CATS) or as Independent Investigators (IIs). CATS are responsible for designing, building, and operating beamlines in one or more sectors, each sector consisting of an insertion-device (ID) beamline and a bending-magnet (BM) beamline. Each beamline is designed to accommodate a specific type of research program(s) and is optimized accordingly. CAT members are entitled to use 75% of the available beam time to pursue CAT research goals. The remaining 25% of the available beam time must be made available to IIs. This document was written to help prospective IIs determine which beamlines are suitable for their specific experiments

  9. High resolution neutron imaging capabilities at BOA beamline at Paul Scherrer Institut

    Science.gov (United States)

    Tremsin, A. S.; Morgano, M.; Panzner, T.; Lehmann, E.; Filgers, U.; Vallerga, J. V.; McPhate, J. B.; Siegmund, O. H. W.; Feller, W. B.

    2015-06-01

    The cold neutron spectrum of the Beamline for neutron Optics and other Applications (BOA) at Paul Scherrer Institut enables high contrast neutron imaging because neutron cross sections for many materials increase with neutron wavelength. However, for many neutron imaging applications, spatial resolution can be as important as contrast. In this paper the neutron transmission imaging capabilities of an MCP/Timepix detector installed at the BOA beamline are presented, demonstrating the possibilities for studying sub-20 μm features in various samples. In addition to conventional neutron radiography and microtomography, the high degree of neutron polarization at the BOA beamline can be very attractive for imaging of magnetic fields, as demonstrated by our measurements. We also show that a collimated cold neutron beamline combined with a high resolution detector can produce image artifacts, (e.g. edge enhancements) due to neutron refraction and scattering. The results of our experiments indicate that the BOA beamline is a valuable addition to neutron imaging facilities, providing improved and sometimes unique capabilities for non-destructive studies with cold neutrons.

  10. High resolution neutron imaging capabilities at BOA beamline at Paul Scherrer Institut

    International Nuclear Information System (INIS)

    The cold neutron spectrum of the Beamline for neutron Optics and other Applications (BOA) at Paul Scherrer Institut enables high contrast neutron imaging because neutron cross sections for many materials increase with neutron wavelength. However, for many neutron imaging applications, spatial resolution can be as important as contrast. In this paper the neutron transmission imaging capabilities of an MCP/Timepix detector installed at the BOA beamline are presented, demonstrating the possibilities for studying sub-20 µm features in various samples. In addition to conventional neutron radiography and microtomography, the high degree of neutron polarization at the BOA beamline can be very attractive for imaging of magnetic fields, as demonstrated by our measurements. We also show that a collimated cold neutron beamline combined with a high resolution detector can produce image artifacts, (e.g. edge enhancements) due to neutron refraction and scattering. The results of our experiments indicate that the BOA beamline is a valuable addition to neutron imaging facilities, providing improved and sometimes unique capabilities for non-destructive studies with cold neutrons

  11. Measurement of gas bremsstrahlung from the insertion device beamlines of the advanced photon source

    International Nuclear Information System (INIS)

    High energy electron storage rings generate energetic bremsstrahlung photons through radiative interaction of the electrons (or positrons) with the residual gas molecules inside the storage ring. The resulting radiation exits at an average emittance angle of (m0c2/E) radian with respect to the electron beam path, where m0c2 is the rest mass of E the electron and E its kinetic energy. Thus, at straight sections of the storage rings, moving electrons will produce a narrow and intense monodirectional photon beam. At synchrotron radiation facilities, where beamlines are channeled out of the storage ring, a continuous gas bremsstrahlung spectrum, with a maximum energy of the electron beam, will be present. There are a number of compelling reasons that a measurement of the bremsstrahlung characteristics be conducted at the Advanced Photon Source (APS) storage ring. Although the number of residual gas molecules present in the storage ring at typical nTorr vacuum is low, because of the long straight paths of the electrons in the storage ring at APS, significant production of bremsstrahlung will be produced. This may pose a radiation hazard. It is then imperative that personnel be shielded from dose rates due to this radiation. There are not many measurements available for gas bremsstrahlung, especially for higher electron beam energies. The quantitative estimates of gas bremsstrahlung from storage rings as evaluated by Monte Carlo codes also have several uncertainties. They are in general calculated for air at atmospheric pressure, the results of which are then extrapolated to typical storage ring vacuum values (of the order of 10-9 Torr). Realistically, the actual pressure profile can vary inside the narrow vacuum chamber. Also, the actual chemical composition of the residual gas inside the storage ring is generally different from that of air

  12. Measurement of gas bremsstrahlung from the insertion device beamlines of the advanced photon source

    Energy Technology Data Exchange (ETDEWEB)

    Pisharody, M.; Job, P.K.; Magill, S. [and others

    1997-03-01

    High energy electron storage rings generate energetic bremsstrahlung photons through radiative interaction of the electrons (or positrons) with the residual gas molecules inside the storage ring. The resulting radiation exits at an average emittance angle of (m{sub 0}c{sub 2}/E) radian with respect to the electron beam path, where m{sub 0}c{sup 2} is the rest mass of E the electron and E its kinetic energy. Thus, at straight sections of the storage rings, moving electrons will produce a narrow and intense monodirectional photon beam. At synchrotron radiation facilities, where beamlines are channeled out of the storage ring, a continuous gas bremsstrahlung spectrum, with a maximum energy of the electron beam, will be present. There are a number of compelling reasons that a measurement of the bremsstrahlung characteristics be conducted at the Advanced Photon Source (APS) storage ring. Although the number of residual gas molecules present in the storage ring at typical nTorr vacuum is low, because of the long straight paths of the electrons in the storage ring at APS, significant production of bremsstrahlung will be produced. This may pose a radiation hazard. It is then imperative that personnel be shielded from dose rates due to this radiation. There are not many measurements available for gas bremsstrahlung, especially for higher electron beam energies. The quantitative estimates of gas bremsstrahlung from storage rings as evaluated by Monte Carlo codes also have several uncertainties. They are in general calculated for air at atmospheric pressure, the results of which are then extrapolated to typical storage ring vacuum values (of the order of 10{sup -9} Torr). Realistically, the actual pressure profile can vary inside the narrow vacuum chamber. Also, the actual chemical composition of the residual gas inside the storage ring is generally different from that of air.

  13. Chemical imaging of molecular changes in a hydrated single cell by dynamic secondary ion mass spectrometry and super-resolution microscopy.

    Science.gov (United States)

    Hua, Xin; Szymanski, Craig; Wang, Zhaoying; Zhou, Yufan; Ma, Xiang; Yu, Jiachao; Evans, James; Orr, Galya; Liu, Songqin; Zhu, Zihua; Yu, Xiao-Ying

    2016-05-16

    Chemical imaging of single cells at the molecular level is important in capturing biological dynamics. Single cell correlative imaging is realized between super-resolution microscopy, namely, structured illumination microscopy (SIM), and time-of-flight secondary ion mass spectrometry (ToF-SIMS) using a multimodal microreactor (i.e., System for Analysis at the Liquid Vacuum Interface, SALVI). SIM characterized cells and guided subsequent ToF-SIMS analysis. Lipid fragments were identified in the cell membrane via dynamic ToF-SIMS depth profiling. Positive SIMS spectra show intracellular potassium and sodium ion transport due to exposure to nanoparticles. Spectral principal component analysis elucidates differences in chemical composition among healthy alveolar epithelial mouse lung C10 cells, cells that uptake zinc oxide nanoparticles, and various wet and dry control samples. The observation of Zn(+) gives the first direct evidence of ZnO NP uptake and dissolution by the cell membrane. Our results provide submicron chemical mapping for investigating cell dynamics at the molecular level. PMID:27053104

  14. Using the particle beam optics lab. (PBO LABtm) for beamline design and analysis

    International Nuclear Information System (INIS)

    The Particle Beam Optics Interactive Computer Laboratory (PBO Lab) represents a new approach to providing software for particle beam optics modeling. The PBO Lab includes four key elements: a graphic user interface shell; a graphic beamline construction kit for users to interactively and visually construct optical beam lines; a knowledge database on the physics and technology of optical elements, and various charged particle optics computational engines. A first-order matrix code, including a space charge model, can be used to produce scaled images of beamlines together with overlays of single trajectories and beam envelopes. The qualitative results of graphically sliding beamline components, or adjusting bend angles, can be explored interactively. Quantitative computational engines currently include the third-order TRANSPORT code and the multi-particle ray tracing program TURTLE. The use of the PBO Lab for designing and analyzing a second order achromatic bend is illustrated with the Windows 95/NT version of the software. (authors)

  15. Effect of horizontal fast electron beam position feedback on the performance of ESRF beamlines

    International Nuclear Information System (INIS)

    ESRF is a state of the art third generation synchrotron light source optimized to produce very bright and collimated hard X-ray beams using insertion devices. Instabilities of the electron beam, resulting in source point transverse displacements, spoil these outstanding beam qualities. At the beginning of operation a fast active feedback system was installed to damp the transverse motion of the electron beam in the vertical plane. Recently it became evident that also the relatively smaller horizontal instabilities may have specific detrimental effects on the operation of particularly sensitive beamlines. The dispersive XAS beamline (ID24) was the first to benefit from the activation of a local horizontal feedback. Optimized to perform time-resolved studies and high-pressure experiments, its operation was strongly perturbed. This paper briefly describes the work carried out to identify and solve these problems, presenting the outcome of the implementation of a fast orbit feedback on this beamline

  16. Tolerancing of diffraction-limited Kirkpatrick-Baez synchrotron beamline optics for extreme-ultraviolet metrology.

    Science.gov (United States)

    Naulleau, P P; Goldberg, K A; Batson, P J; Jeong, S; Underwood, J H

    2001-08-01

    The recent interest in extreme-ultraviolet (EUV) lithography has led to the development of an array of at-wavelength metrologies implemented on synchrotron beamlines. These beamlines commonly use Kirkpatrick-Baez (K-B) systems consisting of two perpendicular, elliptically bent mirrors in series. To achieve high-efficiency focusing into a small spot, unprecedented fabrication and assembly tolerance is required of these systems. Here we present a detailed error-budget analysis and develop a set of specifications for diffraction-limited performance for the K-B optic operating on the EUV interferometry beamline at Lawrence Berkeley National Laboratory's Advanced Light Source. The specifications are based on code v modeling tools developed explicitly for these optical systems. Although developed for one particular system, the alignment sensitivities presented here are relevant to K-B system designs in general. PMID:18360402

  17. Neutron imaging options at the BOA beamline at Paul Scherrer Institut

    Energy Technology Data Exchange (ETDEWEB)

    Morgano, M., E-mail: manuel.morgano@psi.ch [Neutron Imaging and Activation Group, Paul Scherrer Institut, 5232 Villigen (Switzerland); Peetermans, S.; Lehmann, E.H. [Neutron Imaging and Activation Group, Paul Scherrer Institut, 5232 Villigen (Switzerland); Panzner, T.; Filges, U. [Laboratory for Developments and Methods, Paul Scherrer Institut, 5232 Villigen (Switzerland)

    2014-08-01

    The BOA beamline at the Swiss spallation neutron source SINQ at Paul Scherrer Institut is a flexible instrument used mainly for testing novel techniques and devices for neutron scattering and optics, but, due to the large and relatively homogeneous field of view, it can be successfully used for experiments in the field of neutron imaging. The beamline allows also for the exploitation of advanced imaging concepts such as polarized neutron imaging and diffractive neutron imaging. In this paper we present the characterization of the BOA beamline in the light of its neutron imaging capabilities. We show also the different techniques that can be employed there as user-friendly plugins for non-standard neutron imaging experiments.

  18. Beamline for low-energy transport of highly charged ions at HITRAP

    International Nuclear Information System (INIS)

    A beamline for transport of highly charged ions with energies as low as a few keV/charge has been constructed and commissioned at GSI. Complementary to the existing infrastructure of the HITRAP facility for deceleration of highly charged ions from the GSI accelerator, the new beamline connects the HITRAP ion decelerator and an EBIT with the associated experimental setups. Therefore, the facility can now transport the decelerated heavy highly charged ions to the experiments or supply them offline with medium-heavy highly charged ions from the EBIT, both at energies as low as a few keV/charge. Here we present the design of the 20 m long beamline with the corresponding beam instrumentation, as well as its performance in terms of energy and transport efficiency

  19. Beamline for low-energy transport of highly charged ions at HITRAP

    Energy Technology Data Exchange (ETDEWEB)

    Andelkovic, Z., E-mail: z.andelkovic@gsi.de [GSI Helmholtzzentrum für Schwerionenforschung, Darmstadt (Germany); Herfurth, F.; Kotovskiy, N. [GSI Helmholtzzentrum für Schwerionenforschung, Darmstadt (Germany); König, K.; Maaß, B.; Murböck, T. [Technische Universität Darmstadt (Germany); Neidherr, D. [GSI Helmholtzzentrum für Schwerionenforschung, Darmstadt (Germany); Schmidt, S. [Technische Universität Darmstadt (Germany); Johannes Gutenberg-Universität Mainz (Germany); Steinmann, J. [GSI Helmholtzzentrum für Schwerionenforschung, Darmstadt (Germany); Hochschule Darmstadt (Germany); Vogel, M.; Vorobjev, G. [GSI Helmholtzzentrum für Schwerionenforschung, Darmstadt (Germany)

    2015-09-21

    A beamline for transport of highly charged ions with energies as low as a few keV/charge has been constructed and commissioned at GSI. Complementary to the existing infrastructure of the HITRAP facility for deceleration of highly charged ions from the GSI accelerator, the new beamline connects the HITRAP ion decelerator and an EBIT with the associated experimental setups. Therefore, the facility can now transport the decelerated heavy highly charged ions to the experiments or supply them offline with medium-heavy highly charged ions from the EBIT, both at energies as low as a few keV/charge. Here we present the design of the 20 m long beamline with the corresponding beam instrumentation, as well as its performance in terms of energy and transport efficiency.

  20. Optical Design of VLS-PGM Soft X-Ray Beamline on Indus-2

    International Nuclear Information System (INIS)

    The optical design of a soft x-ray beamline on the bending magnet of Indus-2 synchrotron source is presented. A Varied Line Spacing Plane Grating Monochromator (VLS-PGM) was adopted with Hettrick type optics. The VLS-PGM consists of a spherical mirror and three interchangeable gratings of line densities 1200 l/mm, 400 l/mm and 150 l/mm to efficiently cover the energy region 50-1500 eV. The VLS groove parameters were obtained by minimizing defocus aberration, coma and spherical aberration. The overall performance of the beamline was estimated by detailed raytracing calculations. The beamline design, results of the raytracing calculations and the expected performances are presented.

  1. Light Flux Density Threshold at Which Protein Denaturation is Induced by Synchrotron Radiation Circula Dichroism Beamlines

    International Nuclear Information System (INIS)

    New high-flux synchrotron radiation circular dichroism (SRCD) beamlines are providing important information for structural biology, but can potentially cause denaturation of the protein samples under investigation. This effect has been studied at the new CD1 dedicated SRCD beamline at ISA in Denmark, where radiation-induced thermal damage effects were observed, depending not only on the radiation flux but also on the focal spot size of the light. Comparisons with similar studies at other SRCD facilities worldwide has lead to the estimation of a flux density threshold under which SRCD beamlines should be operated when samples are to be exposed to low-wavelength vacuum ultraviolet radiation for extended periods of time.

  2. Neutron imaging options at the BOA beamline at Paul Scherrer Institut

    International Nuclear Information System (INIS)

    The BOA beamline at the Swiss spallation neutron source SINQ at Paul Scherrer Institut is a flexible instrument used mainly for testing novel techniques and devices for neutron scattering and optics, but, due to the large and relatively homogeneous field of view, it can be successfully used for experiments in the field of neutron imaging. The beamline allows also for the exploitation of advanced imaging concepts such as polarized neutron imaging and diffractive neutron imaging. In this paper we present the characterization of the BOA beamline in the light of its neutron imaging capabilities. We show also the different techniques that can be employed there as user-friendly plugins for non-standard neutron imaging experiments

  3. The SEXTANTS beamline at SOLEIL: a new facility for elastic, inelastic and coherent scattering of soft X-rays

    Science.gov (United States)

    Sacchi, M.; Jaouen, N.; Popescu, H.; Gaudemer, R.; Tonnerre, J. M.; Chiuzbaian, S. G.; Hague, C. F.; Delmotte, A.; Dubuisson, J. M.; Cauchon, G.; Lagarde, B.; Polack, F.

    2013-03-01

    SEXTANTS is a new SOLEIL beamline dedicated to soft X-ray scattering techniques. The beamline, covering the 50-1700 eV energy range, features two Apple-II undulators for polarization control and a fixed-deviation monochromator. Two branch-lines host three end-stations for elastic, inelastic and coherent scattering experiments.

  4. Soft x-ray beamline (10--1000 eV) with a plane grating monochromator for surface studies

    International Nuclear Information System (INIS)

    The optical design and mechanical solution for a soft x-ray beamline BL-7A in PF-KEK for the energy range 10--1000 eV with a PGM are described. The optical characteristics of the beamline are tested with gas phase absorption and photoelectron spectroscopy

  5. High-brightness beamline for x-ray spectroscopy at the ALS

    Energy Technology Data Exchange (ETDEWEB)

    Perera, R.C.C.; Jones, G. [Ernest Orlando Lawrence Berkeley National Lab., CA (United States); Lindle, D.W. [Univ. of Nevada, Las Vegas, NV (United States)

    1997-04-01

    Beamline 9.3.1 at the Advanced Light Source (ALS) is a windowless beamline, covering the 1-6 keV photon-energy range, designed to achieve the goals of high energy resolution, high flux, and high brightness at the sample. When completed later this year, it will be the first ALS monochromatic hard x-ray beamline, and its brightness will be an order of magnitude higher than presently available in this energy range. In addition, it will provide flux and resolution comparable to any other beamline now in operation. To achieve these goals, two technical improvements, relative to existing x-ray beamlines, were incorporated. First, a somewhat novel optical design for x-rays, in which matched toroidal mirrors are positioned before and after the double-crystal monochromator, was adopted. This configuration allows for high resolution by passing a collimated beam through the monochromator, and for high brightness by focusing the ALS source on the sample with unit magnification. Second, a new {open_quotes}Cowan type{close_quotes} double-crystal monochromator based on the design used at NSLS beamline X-24A was developed. The measured mechanical precision of this new monochromator shows significant improvement over existing designs, without using positional feedback available with piezoelectric devices. Such precision is essential because of the high brightness of the radiation and the long distance (12 m) from the source (sample) to the collimating (focusing) mirror. This combination of features will provide a bright, high resolution, and stable x-ray beam for use in the x-ray spectroscopy program at the ALS.

  6. Laser-driven electron beamlines generated by coupling laser-plasma sources with conventional transport systems

    Energy Technology Data Exchange (ETDEWEB)

    Antici, P. [Istituto Nazionale di Fisica Nucleare (INFN), Laboratori Nazionali di Frascati, Via E. Fermi, 40, 00044 Frascati (Italy); SAPIENZA, University of Rome, Dip. SBAI, Via A. Scarpa 14, 00161 Rome (Italy); INFN - Sezione di Roma, c/o Dipartimento di Fisica - SAPIENZA, University of Rome, P.le Aldo Moro, 2 - 00185 Rome (Italy); Bacci, A.; Chiadroni, E.; Ferrario, M.; Rossi, A. R. [Istituto Nazionale di Fisica Nucleare (INFN), Laboratori Nazionali di Frascati, Via E. Fermi, 40, 00044 Frascati (Italy); Benedetti, C. [University of Bologna and INFN - Bologna (Italy); Lancia, L.; Migliorati, M.; Mostacci, A.; Palumbo, L. [SAPIENZA, University of Rome, Dip. SBAI, Via A. Scarpa 14, 00161 Rome (Italy); INFN - Sezione di Roma, c/o Dipartimento di Fisica - SAPIENZA, University of Rome, P.le Aldo Moro, 2 - 00185 Rome (Italy); Serafini, L. [INFN-Milan and Department of Physics, University of Milan, Via Celoria 16, 20133 Milan (Italy)

    2012-08-15

    Laser-driven electron beamlines are receiving increasing interest from the particle accelerator community. In particular, the high initial energy, low emittance, and high beam current of the plasma based electron source potentially allow generating much more compact and bright particle accelerators than what conventional accelerator technology can achieve. Using laser-generated particles as injectors for generating beamlines could significantly reduce the size and cost of accelerator facilities. Unfortunately, several features of laser-based particle beams need still to be improved before considering them for particle beamlines and thus enable the use of plasma-driven accelerators for the multiple applications of traditional accelerators. Besides working on the plasma source itself, a promising approach to shape the laser-generated beams is coupling them with conventional accelerator elements in order to benefit from both a versatile electron source and a controllable beam. In this paper, we perform start-to-end simulations to generate laser-driven beamlines using conventional accelerator codes and methodologies. Starting with laser-generated electrons that can be obtained with established multi-hundred TW laser systems, we compare different options to capture and transport the beams. This is performed with the aim of providing beamlines suitable for potential applications, such as free electron lasers. In our approach, we have analyzed which parameters are critical at the source and from there evaluated different ways to overcome these issues using conventional accelerator elements and methods. We show that electron driven beamlines are potentially feasible, but exploiting their full potential requires extensive improvement of the source parameters or innovative technological devices for their transport and capture.

  7. High-brightness beamline for x-ray spectroscopy at the ALS

    International Nuclear Information System (INIS)

    Beamline 9.3.1 at the Advanced Light Source (ALS) is a windowless beamline, covering the 1-6 keV photon-energy range, designed to achieve the goals of high energy resolution, high flux, and high brightness at the sample. When completed later this year, it will be the first ALS monochromatic hard x-ray beamline, and its brightness will be an order of magnitude higher than presently available in this energy range. In addition, it will provide flux and resolution comparable to any other beamline now in operation. To achieve these goals, two technical improvements, relative to existing x-ray beamlines, were incorporated. First, a somewhat novel optical design for x-rays, in which matched toroidal mirrors are positioned before and after the double-crystal monochromator, was adopted. This configuration allows for high resolution by passing a collimated beam through the monochromator, and for high brightness by focusing the ALS source on the sample with unit magnification. Second, a new open-quotes Cowan typeclose quotes double-crystal monochromator based on the design used at NSLS beamline X-24A was developed. The measured mechanical precision of this new monochromator shows significant improvement over existing designs, without using positional feedback available with piezoelectric devices. Such precision is essential because of the high brightness of the radiation and the long distance (12 m) from the source (sample) to the collimating (focusing) mirror. This combination of features will provide a bright, high resolution, and stable x-ray beam for use in the x-ray spectroscopy program at the ALS

  8. High-brightness beamline for X-ray spectroscopy at the advanced light source

    International Nuclear Information System (INIS)

    Beamline 9.3.1 at the Advanced Light Source (ALS) is a windowless beamline, covering the 1-6 keV photon-energy range, designed to achieve the goals of high energy resolution, high flux, and high brightness at the sample. When completed later this year, it will be the first ALS monochromatic hard-x-ray beamline, and its brightness will be an order-of-magnitude higher than presently available in this energy range. In addition, it will provide flux and resolution comparable to any other beamline now in operation. To achieve these goals, two technical improvements, relative to existing x-ray beamlines, were incorporated. First, a somewhat novel optical design for x-rays, in which matched toroidal mirrors are positioned before and after the double-crystal monochromator, was adopted. This configuration allows for high resolution by passing a collimated beam through the monochromator, and for high brightness by focusing the ALS source on the sample with unit magnification. Second, a new open-quotes Cowan typeclose quotes double-crystal monochromator based on the design used at NSLS beamline X-24A was developed. The measured mechanical precision of this new monochromator shows significant improvement over existing designs, without using positional feedback available with piezoelectric devices. Such precision is essential because of the high brightness of the radiation and the long distance (12m) from the source (sample) to the collimating (focusing) mirror. This combination of features will provide a bright, high resolution, and stable x-ray beam for use in the x-ray spectroscopy program at the ALS

  9. Species interactions and chemical stress combined effects of intraspecific and interspecific interactions and pyrene n Daphnia magna populations dynamics

    NARCIS (Netherlands)

    Viaene, K.P.J.; Laender, de F.; Rico, A.; Brink, van den P.J.; Guardo, Di A.; Morselli, M.; Janssen, C.R.

    2015-01-01

    Species interactions are often suggested as an important factor when assessing the effects of chemicals on higher levels of biological organization. Nevertheless, the contribution of intraspecific and interspecific interactions to chemical effects on populations is often overlooked. In the present s

  10. Kinematic mounting systems for National Synchrotron Light Source beamlines and experiments

    International Nuclear Information System (INIS)

    Methods for kinematically mounting equipment are well established, but applications at synchrotron radiation facilities are subject to constraints not always encountered in more traditional laboratory settings. Independent position adjustment of beamline components can have significant benefits in terms of minimizing time spent aligning, and maximizing time spent acquiring data. In this article, we use examples taken from beamlines at the National Synchrotron Light Source to demonstrate approaches for optimization of the reproducibility, stability, excursion, and set-up time for various situations. From our experience, we extract general principles which we hope will be useful for workers at other synchrotron radiation facilities

  11. Positron beam optics for the 2D-ACAR spectrometer at the NEPOMUC beamline

    International Nuclear Information System (INIS)

    In the last year a conventional 2D-ACAR spectrometer has been set up and brought to operation at TUM. Once the NEPOMUC beamline is extended to the new experimental hall at the research reactor FRM-II the conventional 2D-ACAR spectrometer will be upgraded with a second sample chamber in order to be integrated to the NEPOMUC beamline facility. This spectrometer will add a complete new quality to 2D-ACAR experiments as it allows to track the evolution of the electronic structure from the surface to the bulk. We present the design features of the positron beam optics and the sample environment.

  12. Positron beam optics for the 2D-ACAR spectrometer at the NEPOMUC beamline

    Science.gov (United States)

    Ceeh, H.; Weber, J. A.; Hugenschmidt, C.; Leitner, M.; Boni, P.

    2014-04-01

    In the last year a conventional 2D-ACAR spectrometer has been set up and brought to operation at TUM. Once the NEPOMUC beamline is extended to the new experimental hall at the research reactor FRM-II the conventional 2D-ACAR spectrometer will be upgraded with a second sample chamber in order to be integrated to the NEPOMUC beamline facility. This spectrometer will add a complete new quality to 2D-ACAR experiments as it allows to track the evolution of the electronic structure from the surface to the bulk. We present the design features of the positron beam optics and the sample environment.

  13. Layout and first results of the nanotomography endstation at the P05 beamline at PETRA III

    International Nuclear Information System (INIS)

    The Helmholtz-Zentrum Geesthacht operates the P05 Imaging Beamline at the DESY storage ring PETRA III. This beamline is dedicated to micro- and nanotomography with two endstations. This paper will present the nanotomography endstation layout and first results obtained from commissioning and test experiments. First tests have been performed with CRLs as X-ray objectives and newly developed rolled X-ray prism lenses as condenser optics. This setup allows a resolution of 100 nm half period with an effective detector pixel size of 15nm. A first tomograph of a photonic glass sample was measured in early 2014

  14. High-performance soft x-ray spectromicroscopy beamline at SSRF

    Science.gov (United States)

    Xue, Chaofan; Wang, Yong; Guo, Zhi; Wu, Yanqing; Zhen, Xiangjun; Chen, Min; Chen, Jiahua; Xue, Song; Peng, Zhongqi; Lu, Qipeng; Tai, Renzhong

    2010-10-01

    The Shanghai Synchrotron Radiation Facility (SSRF) is the first third-generation synchrotron facility in China and operated at an electron energy of 3.5 GeV. One of the seven beamlines in the first construction phase is devoted to soft x-ray spectromicroscopy and is equipped with an elliptically polarized undulator light source, a plane grating monochromator, and a scanning transmission x-ray microscope end station. Initial results reveal the high performance of this beamline, with an energy resolving power estimated to be over 10 000 at the argon L-edge and a spatial resolution better than 30 nm.

  15. Optimization of the soft x-ray transmission microscopy beamline at the ALBA light source

    Science.gov (United States)

    Sorrentino, Andrea; Pereiro, Eva; Valcárcel, Ricardo; Ferrer, Salvador; Nicolas, Josep

    2013-09-01

    Mistral is the soft X-ray full field microscopy beamline at the ALBA light source. The beamline is designed to have large source acceptance and to provide constant magnification at the exit slit for photon energies between 270 and 2600 eV. The monochromator is a variation of the Petersen plane grating monochromator in which a variable line spacing grating is used to maintain the beam focused at the exit slit, independently of the fixed focus constant, and to cancel aberrations. We present the alignment strategy used to compensate errors of the optical elements, and report about the commissioning results.

  16. A hard x-ray micro-analytical beamline at the CAMD synchrotron

    International Nuclear Information System (INIS)

    Argonne National Laboratory (ANL) is collaborating with Louisiana State University (LSU) in constructing a synchrotron x-ray micro-analytical beamline at the Center for Advanced Microstructures and Devices (CAMD) in Baton Rouge. This project grew from earlier work at the National Synchrotron Light source (NSLS), where a team of ANL researchers developed techniques to examine small-scale structures in diffusion zones of a variety of materials. The ANL/CAMD beamline will use x-ray fluorescence, diffraction, and absorption spectroscopy techniques to reveal both compositional and structural information on a microscopic scale

  17. First X-ray fluorescence CT experimental results at the SSRF X-ray imaging beamline

    Institute of Scientific and Technical Information of China (English)

    DENG Biao; YANG Qun; XIE Hong-Lan; DU Guo-Hao; XIAO Wi-Qiao

    2011-01-01

    X-ray fluorescence CT is a non-destructive technique for detecting elemental composition and distribution inside a specimen. In this paper, the first experimental results of X-ray fluorescence CT obtained at the SSRF X-ray imaging beamline (BL13W1) are described. The test samples were investigated and the 2D elemental image was reconstructed using a filtered back-projection algorithm. In the sample the element Cd was observed. Up to now, the X-ray fluorescence CT could be carried out at the SSRF X-ray imaging beamline.

  18. The X-ray microscopy beamline UE46-PGM2 at BESSY

    Science.gov (United States)

    Follath, R.; Schmidt, J. S.; Weigand, M.; Fauth, K.

    2010-06-01

    The Max Planck Institute for Metal Physics in Stuttgart and the Helmholtz Center Berlin operate a soft X-ray microscopy beamline at the storage ring BESSY II. A collimated PGM serves as monochromator for a scanning X-ray microscope and a full field X-ray microscope at the helical undulator UE46. The selection between both instruments is accomplished via two switchable focusing mirrors. The scanning microscope (SM) is based on the ALS STXM microscope and fabricated by the ACCEL company. The full field microscope (FFM) is currently in operation at the U41-SGM beamline and will be relocated to its final location this year.

  19. New developments in high pressure x-ray spectroscopy beamline at High Pressure Collaborative Access Team

    Energy Technology Data Exchange (ETDEWEB)

    Xiao, Y. M., E-mail: yxiao@carnegiescience.edu; Chow, P.; Boman, G.; Bai, L. G.; Rod, E.; Bommannavar, A.; Kenney-Benson, C.; Sinogeikin, S.; Shen, G. Y. [HPCAT, Geophysical Laboratory, Carnegie Institution of Washington, 9700 South Cass Avenue, Argonne, Illinois 60439 (United States)

    2015-07-15

    The 16 ID-D (Insertion Device - D station) beamline of the High Pressure Collaborative Access Team at the Advanced Photon Source is dedicated to high pressure research using X-ray spectroscopy techniques typically integrated with diamond anvil cells. The beamline provides X-rays of 4.5-37 keV, and current available techniques include X-ray emission spectroscopy, inelastic X-ray scattering, and nuclear resonant scattering. The recent developments include a canted undulator upgrade, 17-element analyzer array for inelastic X-ray scattering, and an emission spectrometer using a polycapillary half-lens. Recent development projects and future prospects are also discussed.

  20. Layout and first results of the nanotomography endstation at the P05 beamline at PETRA III

    Energy Technology Data Exchange (ETDEWEB)

    Ogurreck, M.; Greving, I.; Beckmann, F.; Wilde, F.; Müller, M. [Institute of Materials Research, Helmholtz–Zentrum Geesthacht (Germany); Marschall, F.; Vogt, H.; Last, A. [Institute of Microstructure Technology, Karlsruhe Institute of Technology (Germany); Rosario, J. J. do [Institute of Advanced Ceramics, Technical University Hamburg–Harburg (Germany); Leib, E. W. [Institute of Physical Chemistry, University of Hamburg (Germany)

    2016-01-28

    The Helmholtz-Zentrum Geesthacht operates the P05 Imaging Beamline at the DESY storage ring PETRA III. This beamline is dedicated to micro- and nanotomography with two endstations. This paper will present the nanotomography endstation layout and first results obtained from commissioning and test experiments. First tests have been performed with CRLs as X-ray objectives and newly developed rolled X-ray prism lenses as condenser optics. This setup allows a resolution of 100 nm half period with an effective detector pixel size of 15nm. A first tomograph of a photonic glass sample was measured in early 2014.