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. The electron spectroscopy for chemical analysis microscopy beamline data acquisition system at ELETTRA

    Science.gov (United States)

    Gariazzo, C.; Krempaska, R.; Morrison, G. R.

    1996-07-01

    The electron spectroscopy for chemical analysis (ESCA) microscopy data acquisition system enables the user to control the imaging and spectroscopy modes of operation of the beamline ESCA microscopy at ELETTRA. It allows the user to integrate all experiment, beamline and machine operations in one single environment. The system also provides simple data analysis for both spectra and images data to guide further data acquisition.

  4. 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

  5. Application of synchrotron radiation in chemical dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Heimann, P.; Koike, M.; Kung, A.H.; Ng, C.Y.; White, M.G.; Wodtke, A.

    1993-05-01

    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. Application of synchrotron radiation in chemical dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Heimann, P.; Koike, M.; Kung, A.H.; Ng, C.Y.; White, M.G.; Wodtke, A.

    1993-05-01

    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.

  7. 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.

  8. 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...

  9. 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.

  10. 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...

  11. Fast continuous energy scan with dynamic coupling of the monochromator and undulator at the DEIMOS beamline.

    Science.gov (United States)

    Joly, L; Otero, E; Choueikani, F; Marteau, F; Chapuis, L; Ohresser, P

    2014-05-01

    In order to improve the efficiency of X-ray absorption data recording, a fast scan method, the Turboscan, has been developed on the DEIMOS beamline at Synchrotron SOLEIL, consisting of a software-synchronized continuous motion of the monochromator and undulator motors. This process suppresses the time loss when waiting for the motors to reach their target positions, as well as software dead-time, while preserving excellent beam characteristics.

  12. Probing Chemical Dynamics at Surfaces

    Institute of Scientific and Technical Information of China (English)

    KLEYN, A.W.; KLEYN, A.W

    2001-01-01

    An account is given of recent progress concerning chemical reaction dynamics at surfaces. The goal is to elucidate the reaction dynamics at the molecular level, both as time and distance is concerned. The methods of study include molecular beam scattering, scanning tunnelling microscopy, and (femtosecond) laser spectroscopy. Systems studied include elementary interactions of NO, CO, and O2 at single crystal metal surfaces.

  13. 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.

  14. Beamline for Schools 2016

    CERN Multimedia

    2016-01-01

    Two teams of high-school students from the UK and Poland had the opportunity to conduct their own experiments at a fully equipped CERN beamline. Two teams of high-school students from the UK and Poland had the opportunity to conduct their own experiments at a fully equipped CERN beamline, after winning the Beamline for Schools competition. The teams, ‘Pyramid Hunters’ from Poland and ‘Relatively Special’ from the United Kingdom, spent 10 days at CERN conducting the experiments they had dreamt up in their winning proposals. The Beamline for Schools competition gives high-school students the chance to run an experiment on a fully equipped CERN beamline, in the same way researchers do at the Large Hadron Collider and other CERN facilities every day. 

  15. Gas-phase chemical dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Weston, R.E. Jr.; Sears, T.J.; Preses, J.M. [Brookhaven National Laboratory, Upton, NY (United States)

    1993-12-01

    Research in this program is directed towards the spectroscopy of small free radicals and reactive molecules and the state-to-state dynamics of gas phase collision, energy transfer, and photodissociation phenomena. Work on several systems is summarized here.

  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. The SLS optics beamline

    Energy Technology Data Exchange (ETDEWEB)

    Flechsig, U.; Abela, R.; Betemps, R.; Blumer, H.; Frank, K.; Jaggi, A.; MacDowell A.A.; Padmore, H.A.; Schonherr, V.; Ulrich, J.; Walther, H.; Zelenika, S.; Zumbach, C.

    2006-05-20

    A multipurpose beamline for tests and developments in the field of x-ray optics and synchrotron radiation instrumentation in general is under construction at the Swiss Light Source (SLS) bending magnet X05DA. The beamline uses a newly developed UHV compatible, 100 mm thick, brazed CVD diamond vacuum window. The very compact cryogenically cooled channel cut Si(111) monochromator and bendable 1:1 toroidal focusing mirror at 7:75 m from the source point are installed inside the shielding tunnel. The beamline covers a photon energy range of about 6 to 17 keV.We expect 5x1011 photons=s within a 100 mu m spot and a resolving power of 1300. The monochromator and focusing mirror can be retracted independently for unfocused monochromatic and focused ''white'' light operation respectively.

  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

    Science.gov (United States)

    Robertson, Bryan; Kapral, Raymond

    2015-04-01

    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. 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

  7. 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)

  8. 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.

  9. 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

  10. 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.

  11. 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

  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. 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.

  14. 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

  15. Dynamical and chemical evolution of NGC1569

    CERN Document Server

    Recchi, S; Angeretti, L; Matteucci, F

    2005-01-01

    Blue Compact Dwarf and Dwarf Irregular galaxies are generally believed to be unevolved objects, due to their blue colors, compact appearance and large gas fractions. Many of these objects show an ongoing intense burst of star formation or have experienced it in the recent past. By means of 2-D hydrodynamical simulations, coupled with detailed chemical yields originating from SNeII, SNeIa, and intermediate-mass stars, we study the dynamical and chemical evolution of model galaxies with structural parameters similar to NGC1569, a prototypical starburst galaxy. A burst of star formation with short duration is not able to account for the chemical and morphological properties of this galaxy. The best way to reproduce the chemical composition of this object is by assuming long-lasting episodes of star formation and a more recent burst, separated from the previous episodes by a short quiescent period. The last burst of star formation, in most of the explored cases, does not affect the chemical composition of the gal...

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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,

  1. 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

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. Plastique: A synchrotron radiation beamline for time resolved fluorescence in the frequency domain

    Science.gov (United States)

    De Stasio, Gelsomina; Zema, N.; Antonangeli, F.; Savoia, A.; Parasassi, T.; Rosato, N.

    1991-06-01

    PLASTIQUE is the only synchrotron radiation beamline in the world that performs time resolved fluorescence experiments in frequency domain. These experiments are extremely valuable sources of information on the structure and dynamics of molecules. We describe the beamline and some initial data.

  7. 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

  8. 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

  9. 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.

  10. 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).

  11. 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

  12. 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

  13. 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.

  14. 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)

  15. 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...

  16. 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…

  17. Experiences on dynamic simulation software in chemical engineering education

    DEFF Research Database (Denmark)

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

    2012-01-01

    : 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....

  18. Beamline pulsing system for cyclotrons

    Science.gov (United States)

    Heikkinen, Jouko; Gustafsson, Jouni; Kivikoski, Markku; Liukkonen, Esko; Nieminen, Veikko

    A beamline pulsing system for cyclotrons is presented. The function of this system is to modify the structure of a cyclotron ion beam guided to the desired research target by a beamline. In some in-beam experiments, an adjustment of the time structure of the beam is sometimes needed. This kind of situation occurs if, for example, the life time of the target material is longer than the period corresponding to the beam frequency. In this case, the frequency of the ion pulses hitting the target is 10-21 MHz depending on the frequency of the acceleration voltage. The adjustment of the ion beam pulse frequency is carried out by a beamline deflector. Deflection is achieved by feeding a high-amplitude (10-15 kV) RF-signal between the deflection plates positioned into the beamline. This signal is generated from the cyclotron reference signal by frequency division, phase adjustment and amplification. Simulation and test results indicate that the specified deflection signal level is achieved with 1 kW of RF-power.

  19. Laboratory chemical dynamics and outer planets

    Science.gov (United States)

    Kaiser, Ralf I.

    Reactions of CN (2Σ+) and C2H (2Σ+) radicals with unsaturated hydrocarbons are of fundamental relevance to form complex nitriles and polyynes in hydrocarbon rich atmospheres, planets, and moons. Here we present results on crossed molecular beams experiments combined with electronic structure calculations on the reactions of C2H and CN radicals with acetylene, methylacetylene, allene, and benzene. Our investigation show that both radicals attack the unsaturated bond without entrance barrier in exothermic reactions. The collision complex decomposes to form the hydrocarbon and a H atom or shows a H atom migration prior to hydrogen atom loss. The identification of this C2H /CN - H exchange opens a versatile route to form unsaturated nitriles and polyynes and predicts their formation in hydrocarbon rich planetary atmospheres. Further, our studies provide a solid database on reaction products and shall guide chemical investigation of the NASA-ESA Cassini-Huygens mission to identify unsaturated hydrocarbons in Titan. Most important, these experiments verify unambiguously that the knowledge of reaction rate constants only is insufficient for detailed chemical models of planetary atmospheres. Reaction products and most important reactive intermediates MUST be included to get a plausible chemical model of planetary atmospheres.

  20. 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.

  1. 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...

  2. 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.

  3. 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.

  4. 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

  5. ALS beamline design requirements: A guide for beamline designers

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1996-06-01

    This manual is written as a guide for researchers in designing beamlines and endstations acceptable for use at the ALS. It contains guidelines and policies related to personnel safety and equipment and vacuum protection. All equipment and procedures must ultimately satisfy the safety requirements set aside in the Lawrence Berkeley National Laboratory (LBNL) Health and Safety Manual (PUB-3000) which is available from the ALS User Office or on the World WideWeb from the LBNL Homepage (http:// www.lbl.gov).

  6. 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...

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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...

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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...

  17. 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.

  18. 2-D Chemical-Dynamical Modeling of Venus's Sulfur Variability

    Science.gov (United States)

    Bierson, Carver J.; Zhang, Xi

    2016-10-01

    Over the last decade a combination of ground based and Venus Express observations have been made of the concentration of sulfur species in Venus's atmosphere, both above [1, 2] and below the clouds [3, 4]. These observations put constraints on both the vertical and meridional variations of the major sulfur species in Venus's atmosphere.. It has also been observed that SO2 concentrations varies on both timescales of hours and years [1,4]. The spatial and temporal distribution of tracer species is owing to two possibilities: mutual chemical interaction and dynamical tracer transport.Previous Chemical modeling of Venus's middle atmosphere has only been explored in 1-D. We will present the first 2-D (altitude and latitude) chemical-dynamical model for Venus's middle atmosphere. The sulfur chemistry is based on of the 1D model of Zhang et al. 2012 [5]. We do model runs over multiple Venus decades testing two scenarios: first one with varying sulfur fluxes from below, and second with secular dynamical perturbations in the atmosphere [6]. By comparing to Venus Express and ground based observations, we put constraints on the dynamics of Venus's middle atmosphere.References: [1] Belyaev et al. Icarus 2012 [2] Marcq et al. Nature geoscience, 2013 [3] Marcq et al. JGR:Planets, 2008 [4] Arney et al. JGR:Planets, 2014 [5] Zhang et al. Icarus 2012 [6] Parish et al. Icarus 2012

  19. 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.

  20. 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

  1. 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.

  2. Coriolis coupling and nonadiabaticity in chemical reaction dynamics.

    Science.gov (United States)

    Wu, Emilia L

    2010-12-01

    The nonadiabatic quantum dynamics and Coriolis coupling effect in chemical reaction have been reviewed, with emphasis on recent progress in using the time-dependent wave packet approach to study the Coriolis coupling and nonadiabatic effects, which was done by K. L. Han and his group. Several typical chemical reactions, for example, H+D(2), F+H(2)/D(2)/HD, D(+)+H(2), O+H(2), and He+H(2)(+), have been discussed. One can find that there is a significant role of Coriolis coupling in reaction dynamics for the ion-molecule collisions of D(+)+H(2), Ne+H(2)(+), and He+H(2)(+) in both adiabatic and nonadiabatic context.

  3. 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...

  4. 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.

  5. ERLP Gun Commissioning Beamline Design

    CERN Document Server

    Holder, D J; Hannon, F E

    2004-01-01

    The 4GLS project is a novel next-generation solution for a UK national light source. It is based on an energy recovery linac (ERL) operating at high average beam currents up to 100 mA and with compression schemes producing pulses in the 10 - 100 fs range. This challenging accelerator technology, new to Europe, necessitates a significant R&D programme and a major part of this is a low-energy prototype, the ERLP, which is currently under construction at Daresbury Laboratory, in the north-west of England. The first components of ERLP to be built will be the DC photocathode gun and low-energy beam transport and diagnostics. The gun will initially be operated with a diagnostic beamline in order to measure the properties of the high-brightness beams generated as fully as possible. This will allow comparison of its performance with the results of multi-particle tracking codes, prior to its integration into the ERLP machine. The diagnostic beamline will include diagnostics for measuring the transverse and longitu...

  6. Design of the LBNF Beamline

    Energy Technology Data Exchange (ETDEWEB)

    Papadimitriou, Vaia; et al.

    2016-06-01

    The Long Baseline Neutrino Facility (LBNF) will utilize a beamline located at Fermilab to provide and aim a neutrino beam of sufficient intensity and appropriate energy range toward DUNE detectors, placed deep underground at the SURF Facility in South Dakota. 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 194 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 Beamline facility is designed for initial operation at a proton-beam power of 1.2 MW, with the capability to support an upgrade to 2.4 MW. LBNF/DUNE obtained CD-1 approval in November 2015. We discuss here the design status and the associated challenges as well as the R&D and plans for improvements before baselining the facility.

  7. 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.

  8. 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...

  9. 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.

  10. 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.

  11. 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

  12. 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

  13. RF deflector system for beamlines

    Science.gov (United States)

    Heikkinen, J.; Gustafsson, J.; Kivikoski, M.; Liukkonen, E.; Nieminen, V.

    1999-06-01

    In some in-beam experiments, an adjustment of the time structure of the cyclotron ion beam guided to the desired research target by a beamline is sometimes needed. This situation occurs if, for example, the decay times of the reaction products are too short compared to the period corresponding to the beam frequency. In the accelerator laboratory of the University of Jyväskylä the frequency of the ion pulses hitting the research target is 10-21 MHz depending on the frequency of the acceleration voltage. A RF deflector system was constructed to adjust the ion beam pulse frequency according to the respective requirements. A desired portion of the ion pulses are deflected by feeding a high-amplitude RF-signal between deflecting plates located into the beam line. The specified deflecting voltage amplitude of 10-15 kV is achieved with 1 kW of RF power.

  14. Solution of Chemical Dynamic Optimization Using the Simultaneous Strategies

    Institute of Scientific and Technical Information of China (English)

    LIU Xinggao; CHEN Long; HU Yunqing

    2013-01-01

    An approach of simultaneous strategies with two novel techniques is proposed to improve the solution accuracy of chemical dynamic optimization problems.The first technique is to handle constraints on control variables based on the finite-element collocation so as to control the approximation error for discrete optimal problems,where a set of control constraints at element knots are integrated with the procedure for optimization leading to a significant gain in the accuracy of the simultaneous strategies.The second technique is to make the mesh refinement more feasible and reliable by introducing length constraints and guideline in designing appropriate element length boundaries,so that the proposed approach becomes more efficient in adjusting elements to track optimal control profile breakpoints and ensure accurate state and control profiles.Four classic benchmarks of dynamic optimization problems are used as illustrations,and the proposed approach is compared with literature reports.The research results reveal that the proposed approach is preferable in improving the solution accuracy of chemical dynamic optimization problem.

  15. Attosecond beamline with actively stabilized and spatially separated beam paths

    Science.gov (United States)

    Huppert, M.; Jordan, I.; Wörner, H. J.

    2015-12-01

    We describe a versatile and compact beamline for attosecond spectroscopy. The setup consists of a high-order harmonic source followed by a delay line that spatially separates and then recombines the extreme-ultraviolet (XUV) and residual infrared (IR) pulses. The beamline introduces a controlled and actively stabilized delay between the XUV and IR pulses on the attosecond time scale. A new active-stabilization scheme combining a helium-neon-laser and a white-light interferometer minimizes fluctuations and allows to control delays accurately (26 as rms during 1.5 h) over long time scales. The high-order-harmonic-generation region is imaged via optical systems, independently for XUV and IR, into an interaction volume to perform pump-probe experiments. As a consequence of the spatial separation, the pulses can be independently manipulated in intensity, polarization, and frequency content. The beamline can be combined with a variety of detectors for measuring attosecond dynamics in gases, liquids, and solids.

  16. DYNSYL: a general-purpose dynamic simulator for chemical processes

    Energy Technology Data Exchange (ETDEWEB)

    Patterson, G.K.; Rozsa, R.B.

    1978-09-05

    Lawrence Livermore Laboratory is conducting a safeguards program for the Nuclear Regulatory Commission. The goal of the Material Control Project of this program is to evaluate material control and accounting (MCA) methods in plants that handle special nuclear material (SNM). To this end we designed and implemented the dynamic chemical plant simulation program DYNSYL. This program can be used to generate process data or to provide estimates of process performance; it simulates both steady-state and dynamic behavior. The MCA methods that may have to be evaluated range from sophisticated on-line material trackers such as Kalman filter estimators, to relatively simple material balance procedures. This report describes the overall structure of DYNSYL and includes some example problems. The code is still in the experimental stage and revision is continuing.

  17. 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.

  18. 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

  19. 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 ...

  20. 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.

  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. Focusing, collimation and flux throughput at the IMCA-CAT bending-magnet beamline at the Advanced Photon Source

    Energy Technology Data Exchange (ETDEWEB)

    Koshelev, Irina; Huang, Rong; Graber, Timothy; Meron, Mati; Muir, J. Lewis; Lavender, William; Battaile, Kevin; Mulichak, Anne M.; Keefe, Lisa J.; (IIT); (UC)

    2009-09-02

    The IMCA-CAT bending-magnet beamline was upgraded with a collimating mirror in order to achieve the energy resolution required to conduct high-quality multi- and single-wavelength anomalous diffraction (MAD/SAD) experiments without sacrificing beamline flux throughput. Following the upgrade, the bending-magnet beamline achieves a flux of 8 x 10{sup 11} photons s{sup -1} at 1 {angstrom} wavelength, at a beamline aperture of 1.5 mrad (horizontal) x 86 {mu}rad (vertical), with energy resolution (limited mostly by the intrinsic resolution of the monochromator optics) {delta}E/E = 1.5 x 10{sup -4} (at 10 kV). The beamline operates in a dynamic range of 7.5-17.5 keV and delivers to the sample focused beam of size (FWHM) 240 {micro}m (horizontally) x 160 {micro}m (vertically). The performance of the 17-BM beamline optics and its deviation from ideally shaped optics is evaluated in the context of the requirements imposed by the needs of protein crystallography experiments. An assessment of flux losses is given in relation to the (geometric) properties of major beamline components.

  3. Focusing, collimation and flux throughput at the IMCA-CAT bending-magnet beamline at the Advanced Photon Source.

    Science.gov (United States)

    Koshelev, Irina; Huang, Rong; Graber, Timothy; Meron, Mati; Muir, J Lewis; Lavender, William; Battaile, Kevin; Mulichak, Anne M; Keefe, Lisa J

    2009-09-01

    The IMCA-CAT bending-magnet beamline was upgraded with a collimating mirror in order to achieve the energy resolution required to conduct high-quality multi- and single-wavelength anomalous diffraction (MAD/SAD) experiments without sacrificing beamline flux throughput. Following the upgrade, the bending-magnet beamline achieves a flux of 8 x 10(11) photons s(-1) at 1 A wavelength, at a beamline aperture of 1.5 mrad (horizontal) x 86 microrad (vertical), with energy resolution (limited mostly by the intrinsic resolution of the monochromator optics) deltaE/E = 1.5 x 10(-4) (at 10 kV). The beamline operates in a dynamic range of 7.5-17.5 keV and delivers to the sample focused beam of size (FWHM) 240 microm (horizontally) x 160 microm (vertically). The performance of the 17-BM beamline optics and its deviation from ideally shaped optics is evaluated in the context of the requirements imposed by the needs of protein crystallography experiments. An assessment of flux losses is given in relation to the (geometric) properties of major beamline components.

  4. 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,

  5. 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

  6. A cell dynamical system model of chemical turbulence

    Science.gov (United States)

    Oono, Y.; Yeung, C.

    1987-08-01

    A cellular-automaton-like caricature of chemical turbulence on an infinite one-dimensional lattice is studied. The model exhibits apparently "turbulent" space-time patterns. To make this statement precise, the following problems or points are discussed: (1) The infinite-system-size limit of such cell-dynamical systems and its observability is defined. (2) It is proved that the invariant state in the large-system-size limit of the "turbulent" phase exhibits spatial patterns governed by a Gibbs random field. (3) Potential characteristics of "turbulent" space-time patterns are critically surveyed and a working definition of (weak) turbulence is proposed. (4) It is proved that the invariant state of the `turbulent" phase is actually (weak) turbulent. Furthermore, we conjecture that the turbulent phase of our model is an example of a K system that is not Bernoulli.

  7. 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.

  8. 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.

  9. 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

  10. 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.

  11. Chemically-specific time-resolved surface photovoltage spectroscopy: Carrier dynamics at the interface of quantum dots attached to a metal oxide

    Science.gov (United States)

    Spencer, Ben F.; Cliffe, Matthew J.; Graham, Darren M.; Hardman, Samantha J. O.; Seddon, Elaine A.; Syres, Karen L.; Thomas, Andrew G.; Sirotti, Fausto; Silly, Mathieu G.; Akhtar, Javeed; O'Brien, Paul; Fairclough, Simon M.; Smith, Jason M.; Chattopadhyay, Swapan; Flavell, Wendy R.

    2015-11-01

    We describe a new experimental pump-probe methodology where a 2D delay-line detector enables fast (ns) monitoring of a narrow XPS spectrum in combination with a continuous pump laser. This has been developed at the TEMPO beamline at Synchrotron SOLEIL to enable the study of systems with intrinsically slow electron dynamics, and to complement faster measurements that use a fs laser as the pump. We demonstrate its use in a time-resolved study of the surface photovoltage of the m-plane ZnO (10 1 bar 0) surface which shows persistent photoconductivity, requiring monitoring periods on ms timescales and longer. We make measurements from this surface in the presence and absence of chemically-linked quantum dots (QDs), using type I PbS and type II CdSe/ZnSe (core/shell) QDs as examples. We monitor signals from both the ZnO substrate and the bound QDs during photoexcitation, yielding evidence for charge injection from the QDs into the ZnO. The chemical specificity of the technique allows us to observe differences in the extent to which the QD systems are influenced by the field of the surface depletion layer at the ZnO surface, which we attribute to differences in the band structure at the interface.

  12. 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

  13. 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

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

    Institute of Scientific and Technical Information of China (English)

    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.

  15. 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.

  16. 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

  17. 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.

  18. 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.

  19. 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

  20. 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)

  1. 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…

  2. 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''.

  3. 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

    2002-01-01

    Investigates students' mental models of chemical equilibrium using dynamic science assessments. Reports that students at various levels have misconceptions about chemical equilibrium. Involves 10th grade students (n=30) in the study doing a series of hands-on chemical experiments. Focuses on the process of constructing mental models, dynamic…

  4. 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.

  5. 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

  6. 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.

  7. 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

  8. Novel approaches in the SR beamline design

    Energy Technology Data Exchange (ETDEWEB)

    Kaznatcheev, K., E-mail: kaznatch@bnl.gov [Photon Science Directorates, Brookhaven National Laboratory, Upton, NY 11973-5000 (United States); Idir, M.; Chubar, O. [Photon Science Directorates, Brookhaven National Laboratory, Upton, NY 11973-5000 (United States)

    2013-05-11

    High brightness third generation x-ray sources bring new experimental possibilities and impose new challenges. Coherent scattering and diffraction-limited microscopy require wave-preserving optics, high-resolution inelastic scattering novel optical elements, where x-ray interferometry or the requirements of precise polarization measurements change the optical layout. With NSLS-II development as an illustration we discuss recent trends in beamline design.

  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. Depolarization in the ILC Linac-to-Ring Positron Beamline

    CERN Document Server

    Riemann, Sabine

    2012-01-01

    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 positron polarization of 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.

  11. 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.

  12. 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

    Chemical reactions are manifestations of the dynamics of molecular valence electrons and their couplings to atomic motions. Emerging methods in attosecond science can probe purely electronic dynamics in atomic and molecular systems(1-6). By contrast, time-resolved structural-dynamics methods......,17): in both cases, this sensitivity derives from the ionization-matrix element(18,19). Here we demonstrate a time-resolved molecular-frame photoelectron-angular-distribution (TRMFPAD) method for imaging the purely valence-electron dynamics during a chemical reaction. Specifically, the TRMFPADs measured during...

  13. 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.

  14. 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

  15. 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

  16. 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

  17. 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

  18. Macromolecular crystallography beamline X25 at the NSLS.

    Science.gov (United States)

    Héroux, Annie; Allaire, Marc; Buono, Richard; Cowan, Matthew L; Dvorak, Joseph; Flaks, Leon; Lamarra, Steven; Myers, Stuart F; Orville, Allen M; Robinson, Howard H; Roessler, Christian G; Schneider, Dieter K; Shea-McCarthy, Grace; Skinner, John M; Skinner, Michael; Soares, Alexei S; Sweet, Robert M; Berman, Lonny E

    2014-05-01

    Beamline X25 at the NSLS is one of the five beamlines dedicated to macromolecular crystallography operated by the Brookhaven National Laboratory Macromolecular Crystallography Research Resource group. This mini-gap insertion-device beamline has seen constant upgrades for the last seven years in order to achieve mini-beam capability down to 20 µm × 20 µm. All major components beginning with the radiation source, and continuing along the beamline and its experimental hutch, have changed to produce a state-of-the-art facility for the scientific community.

  19. 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…

  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. Advances in chemical physics dynamical processes in condensed matter

    CERN Document Server

    Evans, Myron W

    2009-01-01

    Transport Properties and Soliton Models for Polyacetylene (M. Andretta, et al.). Development and Application of the Theory of Brownian Motion (W. Coffey). The Fading of Memory During the Regression of Structural Fluctuations (L. Dissado, et al.). Cooperative Molecular Behavior and Field Effects on Liquids: Experimental Considerations (G. Evans). A Review and Computer Simulation of the Molecular Dynamics of a Series of Specific Molecular Liquids (M. Evans and G. Evans). Recent Advances in Molecular-Dynamics Computer Simulation (D. Fincham and D. Heyes). Nonadiabatic Scattering Probl

  2. SASE3: soft x-ray beamline at European XFEL

    Science.gov (United States)

    La Civita, Daniele; Gerasimova, Natalia; Sinn, Harald; Vannoni, Maurizio

    2014-09-01

    The European XFEL in Hamburg will be comprised of a linear accelerator and three Free-Electron-Laser beamlines (SASE1, SASE2 and SASE3) covering the energy range from 250 eV to 24 keV. It will provide up to 2700 pulses in trains of 600 microsecond duration at a repetition rate of 10 Hz. SASE3 beamline is the soft X-ray beamline (0.25 - 3 keV) and delivers photon pulses to SQS (Small Quantum System) and SCS (Spectroscopy & Coherent Scattering) experiments. The beamline is able to operate in both monochromatic and non-monochromatic mode. The latter provides the inherent FEL bandwidth at higher intensities. The beamline from photon source to experimental station is about 450 m long. The length of the beamline is related to the optics single-shotdamage issue. The almost diffraction-limited beam is propagated along the beamline with very long (up to 800 mm clear aperture), cooled (with eutectic bath) and super-polished (50 nrad RMS slope error and less than 3 nm PV residual height error) mirrors. The VLS-PG (variable line spacing - plane grating) monochromator covers the entire beamline energy range and its optical design is guided by the optimization of the energy resolving power, the minimization of the pulse broadening and the maximization of optics damage tolerance. Grating substrates are 530 mm long, eutectic cooled and present outstanding surface quality. The VLS parameters of the blazed profile are also a real challenge under manufacturing and measuring point of view. Adaptive optics in the horizontal (the second offset mirror) and vertical (monochromator premirror) plane are foreseen in the optical layout to increase the beamline tunability and to preserve the highly coherent beam properties. Beamline optical design, expected performance and also mechanical aspects of main beamline components are reported.

  3. 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...

  4. Effect of Coriolis coupling in chemical reaction dynamics.

    Science.gov (United States)

    Chu, Tian-Shu; Han, Ke-Li

    2008-05-14

    It is essential to evaluate the role of Coriolis coupling effect in molecular reaction dynamics. Here we consider Coriolis coupling effect in quantum reactive scattering calculations in the context of both adiabaticity and nonadiabaticity, with particular emphasis on examining the role of Coriolis coupling effect in reaction dynamics of triatomic molecular systems. We present the results of our own calculations by the time-dependent quantum wave packet approach for H + D2 and F(2P3/2,2P1/2) + H2 as well as for the ion-molecule collisions of He + H2 +, D(-) + H2, H(-) + D2, and D+ + H2, after reviewing in detail other related research efforts on this issue.

  5. 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.

  6. Wide Dynamic Range CMOS Potentiostat for Amperometric Chemical Sensor

    Directory of Open Access Journals (Sweden)

    Wei-Song Wang

    2010-03-01

    Full Text Available Presented is a single-ended potentiostat topology with a new interface connection between sensor electrodes and potentiostat circuit to avoid deviation of cell voltage and linearly convert the cell current into voltage signal. Additionally, due to the increased harmonic distortion quantity when detecting low-level sensor current, the performance of potentiostat linearity which causes the detectable current and dynamic range to be limited is relatively decreased. Thus, to alleviate these irregularities, a fully-differential potentiostat is designed with a wide output voltage swing compared to single-ended potentiostat. Two proposed potentiostats were implemented using TSMC 0.18-μm CMOS process for biomedical application. Measurement results show that the fully differential potentiostat performs relatively better in terms of linearity when measuring current from 500 ºpA to 10 uA. Besides, the dynamic range value can reach a value of 86 dB.

  7. Beam Characterization at the KAERI UED Beamline

    CERN Document Server

    Setiniyaz, Sadiq; Baek, In-Hyung; Nam, Jinhee; Chae, MoonSik; Han, Byung-Heon; Gudkov, Boris; Jang, Kyu Ha; Park, Sunjeong; Miginsky, Sergey; Vinokurov, Nikolay; Jeong, Young Uk

    2016-01-01

    The UED (ultrafast electron diffraction) beamline of the KAERI's (the Korea Atomic Energy Research Institute's) WCI (World Class Institute) Center has been successfully commissioned. We have measured the beam emittance by using the quadrupole scan technique and the charge by using a novel measurement system we have developed. In the quadrupole scan, a larger drift distance between the quadrupole and the screen is preferred because it gives a better thin-lens approximation. A high bunch-charge beam, however, will undergo emittance growth in the long drift caused by the space-charge force. We present a method that mitigates this growth by introducing a quadrupole scan with a short drift and without using the thin-lens approximation. The quadrupole in this method is treated as a thick lens, and the emittance is extracted by using the thick-lens equations. Apart from being precise, our method can be readily applied without making any change to the beamline and has no need for a big drift space. For charge measure...

  8. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Karp, Jerome M.; Erylimaz, Ertan; Cowburn, David, E-mail: cowburn@cowburnlab.org, E-mail: David.cowburn@einstein.yu.edu [Albert Einstein College of Medicine of Yeshiva University, Department of Biochemistry (United States)

    2015-01-15

    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.

  10. Accelerating chemical reactions: Exploring reactive free-energy surfaces using accelerated ab initio molecular dynamics

    Science.gov (United States)

    Pierce, Levi C. T.; Markwick, Phineus R. L.; McCammon, J. Andrew; Doltsinis, Nikos L.

    2011-01-01

    A biased potential molecular dynamics simulation approach, accelerated molecular dynamics (AMD), has been implemented in the framework of ab initio molecular dynamics for the study of chemical reactions. Using two examples, the double proton transfer reaction in formic acid dimer and the hypothetical adiabatic ring opening and subsequent rearrangement reactions in methylenecyclopropane, it is demonstrated that ab initio AMD can be readily employed to efficiently explore the reactive potential energy surface, allowing the prediction of chemical reactions and the identification of metastable states. An adaptive variant of the AMD method is developed, which additionally affords an accurate representation of both the free-energy surface and the mechanism associated with the chemical reaction of interest and can also provide an estimate of the reaction rate. PMID:21548673

  11. 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.

  12. 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...

  13. 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...

  14. Dynamical and chemical evolution of the thin disc

    Science.gov (United States)

    Just, A.; Rybizki, J.

    2016-09-01

    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 α-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 drift provides a link to the radial structure of the disc. The derived metallicity-dependent radial scale-lengths can be combined in the future with the abundance distributions at different Galactocentric distances to construct full disc models. We expect to be able to constrain possible scenarios of inside-out growth of the thin disc and to characterise those populations, which require significant radial migration.

  15. 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.

  16. 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)

  17. Advanced beamline automation for biological crystallography experiments.

    Science.gov (United States)

    Cork, Carl; O'Neill, James; Taylor, John; Earnest, Thomas

    2006-08-01

    An automated crystal-mounting/alignment system has been developed at Lawrence Berkeley National Laboratory and has been installed on three of the protein-crystallography experimental stations at the Advanced Light Source (ALS); it is currently being implemented at synchrotron crystallography beamlines at CHESS, NSLS and the APS. The benefits to using an automounter system include (i) optimization of the use of synchrotron beam time, (ii) facilitation of advanced data-collection techniques, (iii) collection of higher quality data, (iv) reduction of the risk to crystals and (v) exploration of systematic studies of experimental protocols. Developments on the next-generation automounter with improvements in robustness, automated alignment and sample tracking are under way, with an end-to-end data-flow process being developed to allow remote data collection and monitoring. PMID:16855300

  18. 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

  19. 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...

  20. A Grid-Based Cyber Infrastructure for High Performance Chemical Dynamics Simulations

    Directory of Open Access Journals (Sweden)

    Khadka Prashant

    2008-10-01

    Full Text Available Chemical dynamics simulation is an effective means to study atomic level motions of molecules, collections of molecules, liquids, surfaces, interfaces of materials, and chemical reactions. To make chemical dynamics simulations globally accessible to a broad range of users, recently a cyber infrastructure was developed that provides an online portal to VENUS, a popular chemical dynamics simulation program package, to allow people to submit simulation jobs that will be executed on the web server machine. In this paper, we report new developments of the cyber infrastructure for the improvement of its quality of service by dispatching the submitted simulations jobs from the web server machine onto a cluster of workstations for execution, and by adding an animation tool, which is optimized for animating the simulation results. The separation of the server machine from the simulation-running machine improves the service quality by increasing the capacity to serve more requests simultaneously with even reduced web response time, and allows the execution of large scale, time-consuming simulation jobs on the powerful workstation cluster. With the addition of an animation tool, the cyber infrastructure automatically converts, upon the selection of the user, some simulation results into an animation file that can be viewed on usual web browsers without requiring installation of any special software on the user computer. Since animation is essential for understanding the results of chemical dynamics simulations, this animation capacity provides a better way for understanding simulation details of the chemical dynamics. By combining computing resources at locations under different administrative controls, this cyber infrastructure constitutes a grid environment providing physically and administratively distributed functionalities through a single easy-to-use online portal

  1. 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.

  2. 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.

  3. 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.

  4. Interdependence of conformational and chemical reaction dynamics during ion assembly in polar solvents.

    Science.gov (United States)

    Ji, Minbiao; Hartsock, Robert W; Sun, Zheng; Gaffney, Kelly J

    2011-10-01

    We have utilized time-resolved vibrational spectroscopy to study the interdependence of the conformational and chemical reaction dynamics of ion assembly in solution. We investigated the chemical interconversion dynamics of the LiNCS ion pair and the (LiNCS)(2) ion-pair dimer, as well as the spectral diffusion dynamics of these ionic assemblies. For the strongly coordinating Lewis base solvents benzonitrile, dimethyl carbonate, and ethyl acetate, we observe Li(+) coordination by both solvent molecules and NCS(-) anions, while the weak Lewis base solvent nitromethane shows no evidence for solvent coordination of Li(+) ions. The strong interaction between the ion-pair dimer structure and the Lewis base solvents leads to ion-pair dimer solvation dynamics that proceed more slowly than the ion-pair dimer dissociation. We have attributed the slow spectral diffusion dynamics to electrostatic reorganization of the solvent molecules coordinated to the Li(+) cations present in the ion-pair dimer structure and concluded that the dissociation of ion-pair dimers depends more critically on longer length scale electrostatic reorganization. This unusual inversion of the conformational and chemical reaction rates does not occur for ion-pair dimer dissociation in nitromethane or for ion pair association in any of the solvents.

  5. Orbital-specific mapping of chemical dynamics with ultrafast x-rays

    Science.gov (United States)

    Wernet, Philippe

    Charge and spin density changes at the metal sites of transition-metal complexes and in metalloproteins determine reactivity and selectivity. To understand their function and to optimize complexes for photocatalytic applications the changes of charge and spin densities need to be mapped and ultimately controlled. I will discuss how time-resolved soft x-ray spectroscopy enables a fundamental understanding of local atomic and intermolecular interactions and their dynamics on atomic length and time scales of Ångströms and femtoseconds. The approach consists in using time-resolved, atom- and orbital-specific x-ray spectroscopy and quantum chemical theory to map the frontier-orbital interactions and their evolution in real time of ultrafast chemical transformations. We recently used femtosecond resonant inelastic x-ray scattering (RIXS, the x-ray analog of resonant Raman scattering) at the x-ray free-electron laser LINAC Coherent Light Source (LCLS, Stanford, USA) to probe the reaction dynamics of a transition-metal complex in solution on the femtosecond time scale. Spin crossover and ligation are found to define the excited-state dynamics. It is demonstrated how correlating orbital symmetry and orbital interactions with spin multiplicity allows for determining the reactivity of short-lived reaction intermediates. I will discuss how this complements approaches that probe structural dynamics and how it can be extended to map the local chemical interactions and their dynamical evolution in metalloproteins.

  6. 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.

  7. Optical pseudomotors for soft x-ray beamlines.

    Science.gov (United States)

    Pedreira, P; Sics, I; Sorrentino, A; Pereiro, E; Aballe, L; Foerster, M; Pérez-Dieste, V; Escudero, C; Nicolas, J

    2016-05-01

    Optical elements of soft x-ray beamlines usually have motorized translations and rotations that allow for the fine alignment of the beamline. This is to steer the photon beam at some positions and to correct the focus on slits or on sample. Generally, each degree of freedom of a mirror induces a change of several parameters of the beam. Inversely, several motions are required to actuate on a single optical parameter, keeping the others unchanged. We define optical pseudomotors as combinations of physical motions of the optical elements of a beamline, which allow modifying one optical parameter without affecting the others. We describe a method to obtain analytic relationships between physical motions of mirrors and the corresponding variations of the beam parameters. This method has been implemented and tested at two beamlines at ALBA, where it is used to control the focus of the photon beam and its position independently.

  8. Beamline for Schools 2016: How to be a CERN scientist

    CERN Multimedia

    2016-01-01

    Two teams of high-school students from the UK and Poland had the opportunity to conduct their own experiments at a fully equipped CERN beamline.   Students from the 2016 Beamline for Schools competition working on their experiment. (Image: Noemí Carabán Gonzalez/CERN) Two teams of high-school students from the UK and Poland had the opportunity to conduct their own experiments at a fully equipped CERN beamline, after winning the Beamline for Schools competition. The teams, ”Pyramid Hunters” from Poland and “Relatively Special” from the United Kingdom, spent 10 days at CERN conducting the experiments they had dreamt up in their winning proposals. The Beamline for Schools competition gives high-school students the chance to run an experiment on a fully equipped CERN beamline, in the same way researchers do at the Large Hadron Collider and other CERN facilities every day. To know more about their stay at CERN and the experiments they&r...

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. 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.

  16. Design of the LBNF Beamline Target Station

    Energy Technology Data Exchange (ETDEWEB)

    Tariq, S. [Fermilab; Ammigan, K. [Fermilab; Anderson, K.; ; Buccellato, S. A. [Fermilab; Crowley, C. F. [Fermilab; Hartsell, B. D. [Fermilab; Hurh, P. [Fermilab; Hylen, J. [Fermilab; Kasper, P. [Fermilab; Krafczyk, G. E. [Fermilab; Lee, A. [Fermilab; Lundberg, B. [Fermilab; Reitzner, S. D. [Fermilab; Sidorov, V. [Fermilab; Stefanik, A. M. [Fermilab; Tropin, I. S. [Fermilab; Vaziri, K. [Fermilab; Williams, K. [Fermilab; Zwaska, R. M. [Fermilab; Densham, C. [RAL, Didcot

    2016-10-01

    The Long Baseline Neutrino Facility (LBNF) project will build a beamline located at Fermilab to create and aim an intense neutrino beam of appropriate energy range toward the DUNE detectors at the SURF facility in Lead, South Dakota. Neutrino production starts in the Target Station, which consists of a solid target, magnetic focusing horns, and the associated sub-systems and shielding infrastructure. Protons hit the target producing mesons which are then focused by the horns into a helium-filled decay pipe where they decay into muons and neutrinos. The target and horns are encased in actively cooled steel and concrete shielding in a chamber called the target chase. The reference design chase is filled with air, but nitrogen and helium are being evaluated as alternatives. A replaceable beam window separates the decay pipe from the target chase. The facility is designed for initial operation at 1.2 MW, with the ability to upgrade to 2.4 MW, and is taking advantage of the experience gained by operating Fermilab’s NuMI facility. We discuss here the design status, associated challenges, and ongoing R&D and physics-driven component optimization of the Target Station.

  17. Integrating molecular dynamics simulations with chemical probing experiments using SHAPE-FIT

    Science.gov (United States)

    Kirmizialtin, Serdal; Hennelly, Scott P.; Schug, Alexander; Onuchic, Jose N.; Sanbonmatsu, Karissa Y.

    2016-01-01

    Integration and calibration of molecular dynamics simulations with experimental data remains a challenging endeavor. We have developed a novel method to integrate chemical probing experiments with molecular simulations of RNA molecules by using a native structure-based model. Selective 2’-hydroxyl acylation by primer extension (SHAPE) characterizes the mobility of each residue in the RNA. Our method, SHAPE-FIT, automatically optimizes the potential parameters of the forcefield according to measured reactivities from SHAPE. The optimized parameter set allows simulations of dynamics highly consistent with SHAPE probing experiments. Such atomistic simulations, thoroughly grounded in experiment, can open a new window on RNA structure-function relations. PMID:25726467

  18. 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.

  19. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Müller, Oliver, E-mail: o.mueller@uni-wuppertal.de [University of Wuppertal, Gaußstraße 20, 42119 Wuppertal (Germany); Nachtegaal, Maarten [Paul Scherrer Institute, 5232 Villigen (Switzerland); Just, Justus [University of Wuppertal, Gaußstraße 20, 42119 Wuppertal (Germany); Helmholtz-Zentrum Berlin für Materialien und Energie, Hahn-Meitner-Platz 1, 14109 Berlin (Germany); Lützenkirchen-Hecht, Dirk; Frahm, Ronald [University of Wuppertal, Gaußstraße 20, 42119 Wuppertal (Germany)

    2016-01-01

    A new quick-scanning EXAFS (QEXAFS) monochromator, ionization chambers and data acquisition system have been developed and installed at the SuperXAS beamline at the Swiss Light Source to reach a temporal resolution of 10 ms. 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.

  1. 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...

  2. 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.

  3. 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.

  4. 08B1-1: an automated beamline for macromolecular crystallography experiments at the Canadian Light Source.

    Science.gov (United States)

    Fodje, Michel; Grochulski, Pawel; Janzen, Kathryn; Labiuk, Shaunivan; Gorin, James; Berg, Russ

    2014-05-01

    Beamline 08B1-1 is a recently commissioned bending-magnet beamline at the Canadian Light Source. The beamline is designed for automation and remote access. Together with the undulator-based beamline 08ID-1, they constitute the Canadian Macromolecular Crystallography Facility. This paper describes the design, specifications, hardware and software of beamline 08B1-1. A few scientific results using data obtained at the beamline will be highlighted.

  5. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Willmott, P. R., E-mail: philip.willmott@psi.ch; Meister, D.; Leake, S. J.; Lange, M.; Bergamaschi, A. [Swiss Light Source, Paul Scherrer Institut, CH-5232 Villigen (Switzerland); and others

    2013-07-16

    The wiggler X-ray source of the Materials Science beamline at the Swiss Light Source has been replaced with a 14 mm-period cryogenically cooled in-vacuum undulator. In order to best exploit the increased brilliance of this new source, the entire front-end and optics have been redesigned. 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.

  7. Hard X-ray micro-focusing beamline at SSRF

    Institute of Scientific and Technical Information of China (English)

    张丽丽; 兰旭颖; 毛成文; 王娟; 蒋晖; 郑怡; 董朝晖; 曾乐勇; 李爱国; 闫帅; 蒋升; 杨科; 王华; 何上明; 梁东旭; 张玲; 何燕

    2015-01-01

    The hard X-ray micro-focusing beamline (BL15U1) of SSRF is dedicated to hard X-ray micro/nano-spectrochemical analysis consisting of X-ray fluorescence (XRF), X-ray absorption spectroscopy (XAS) and X-ray diffraction (XRD) techniques. It is one of the most versatile instruments in hard X-ray microscopy sci-ence. Since its commission in 2009, BL15U1 has allocated over 25000 h beamtime for users, and about 700 proposals have been executed. The beamline and the experimental end-station were upgraded for several times to facilitate the users’ experimental needs and make it more convenient to operate. In this paper, we give a review on the beamline, describing its characteristics, recent technical developments, and a few examples of scientific progresses achieved in recent years on BL15U1.

  8. 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)

  9. 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.

  10. 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.

  11. 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)

  12. 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

  13. 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)

  14. 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. ...

  15. 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.

  16. 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.

  17. The ID23-2 structural biology microfocus beamline at the ESRF

    Energy Technology Data Exchange (ETDEWEB)

    Flot, David, E-mail: flot@esrf.fr [European Molecular Biology Laboratory, 6 rue Jules Horowitz, BP 181, 38042 Grenoble (France); Mairs, Trevor; Giraud, Thierry; Guijarro, Matias; Lesourd, Marc; Rey, Vicente; Brussel, Denis van; Morawe, Christian; Borel, Christine; Hignette, Olivier; Chavanne, Joel; Nurizzo, Didier; McSweeney, Sean; Mitchell, Edward [European Synchrotron Radiation Facility, 6 rue Jules Horowitz, BP 181, 38043 Grenoble (France)

    2010-01-01

    Beamline ID23-2, the first dedicated and highly automated high-throughput monochromatic macromolecular crystallography microfocus beamline, is described. The first phase of the ESRF beamline ID23 to be constructed was ID23-1, a tunable MAD-capable beamline which opened to users in early 2004. The second phase of the beamline to be constructed is ID23-2, a monochromatic microfocus beamline dedicated to macromolecular crystallography experiments. Beamline ID23-2 makes use of well characterized optical elements: a single-bounce silicon (111) monochromator and two mirrors in Kirkpatrick–Baez geometry to focus the X-ray beam. A major design goal of the ID23-2 beamline is to provide a reliable, easy-to-use and routine microfocus beam. ID23-2 started operation in November 2005, as the first beamline dedicated to microfocus macromolecular crystallography. The beamline has taken the standard automated ESRF macromolecular crystallography environment (both hardware and software), allowing users of ID23-2 to be rapidly familiar with the microfocus environment. This paper describes the beamline design, the special considerations taken into account given the microfocus beam, and summarizes the results of the first years of the beamline operation.

  18. 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

  19. 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...

  20. Incorporating chemical modification constraints into a dynamic programming algorithm for prediction of RNA secondary structure

    Science.gov (United States)

    Mathews, David H.; Disney, Matthew D.; Childs, Jessica L.; Schroeder, Susan J.; Zuker, Michael; Turner, Douglas H.

    2004-01-01

    A dynamic programming algorithm for prediction of RNA secondary structure has been revised to accommodate folding constraints determined by chemical modification and to include free energy increments for coaxial stacking of helices when they are either adjacent or separated by a single mismatch. Furthermore, free energy parameters are revised to account for recent experimental results for terminal mismatches and hairpin, bulge, internal, and multibranch loops. To demonstrate the applicability of this method, in vivo modification was performed on 5S rRNA in both Escherichia coli and Candida albicans with 1-cyclohexyl-3-(2-morpholinoethyl) carbodiimide metho-p-toluene sulfonate, dimethyl sulfate, and kethoxal. The percentage of known base pairs in the predicted structure increased from 26.3% to 86.8% for the E. coli sequence by using modification constraints. For C. albicans, the accuracy remained 87.5% both with and without modification data. On average, for these sequences and a set of 14 sequences with known secondary structure and chemical modification data taken from the literature, accuracy improves from 67% to 76%. This enhancement primarily reflects improvement for three sequences that are predicted with <40% accuracy on the basis of energetics alone. For these sequences, inclusion of chemical modification constraints improves the average accuracy from 28% to 78%. For the 11 sequences with <6% pseudoknotted base pairs, structures predicted with constraints from chemical modification contain on average 84% of known canonical base pairs. PMID:15123812

  1. TRENDS OF CURRENT DYNAMICS OF CHEMICAL PROCESSES IN THE SOILS OF ODESSA REGION

    Directory of Open Access Journals (Sweden)

    Bilanchyn Yaroslav

    2012-06-01

    Full Text Available Results of chemical processes’ dynamic studies of many years (1971-2011 in the soils of Odessa Region have been described. The most significant in the last 15-20 years have been changes of humus content and ecological & agrochemical status of black soils. In spite of some increase in the norm of fertilizers input for the last 5 years the negative balance of plant nutrition elements in soils is preserved. Ways of optimization of humus and ecological & agrochemical status of soils in the region and increase of their fertility have been proposed.

  2. Weak Dynamic Non-Emptiability and Persistence of Chemical Kinetics Systems

    CERN Document Server

    Johnston, Matthew D

    2010-01-01

    A frequently desirable characteristic of chemical kinetics systems is that of persistence, the property that no initially present species may tend toward extinction. It is known that solutions of deterministically modelled mass-action systems may only approach portions of the boundary of the positive orthant which correspond to semi-locking sets (alternatively called siphons). Consequently, most recent work on persistence of these systems has been focused on these sets. In this paper, we focus on a result which states that, for a conservative mass-action system, persistence holds if every critical semi-locking set is dynamically non-emptiable and the system contains no nested locking sets. We will generalize this result by introducing the notion of a weakly dynamically non-emptiable semi-locking set and making novel use of the well-known Farkas' Lemma. We will also connect this result to known results regarding complex balanced systems and systems with facets.

  3. 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

  4. 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)

  5. Canadian macromolecular crystallography facility: a suite of fully automated beamlines.

    Science.gov (United States)

    Grochulski, Pawel; Fodje, Michel; Labiuk, Shaunivan; Gorin, James; Janzen, Kathryn; Berg, Russ

    2012-06-01

    The Canadian light source is a 2.9 GeV national synchrotron radiation facility located on the University of Saskatchewan campus in Saskatoon. The small-gap in-vacuum undulator illuminated beamline, 08ID-1, together with the bending magnet beamline, 08B1-1, constitute the Canadian Macromolecular Crystallography Facility (CMCF). The CMCF provides service to more than 50 Principal Investigators in Canada and the United States. Up to 25% of the beam time is devoted to commercial users and the general user program is guaranteed up to 55% of the useful beam time through a peer-review process. CMCF staff provides "Mail-In" crystallography service to users with the highest scored proposals. Both beamlines are equipped with very robust end-stations including on-axis visualization systems, Rayonix 300 CCD series detectors and Stanford-type robotic sample auto-mounters. MxDC, an in-house developed beamline control system, is integrated with a data processing module, AutoProcess, allowing full automation of data collection and data processing with minimal human intervention. Sample management and remote monitoring of experiments is enabled through interaction with a Laboratory Information Management System developed at the facility.

  6. 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

  7. 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.

  8. 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.

  9. 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

  10. 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.

  11. 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

  12. 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.

  13. 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.

  14. 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

  15. Motif analysis for small-number effects in chemical reaction dynamics

    Science.gov (United States)

    Saito, Nen; Sughiyama, Yuki; Kaneko, Kunihiko

    2016-09-01

    The number of molecules involved in a cell or subcellular structure is sometimes rather small. In this situation, ordinary macroscopic-level fluctuations can be overwhelmed by non-negligible large fluctuations, which results in drastic changes in chemical-reaction dynamics and statistics compared to those observed under a macroscopic system (i.e., with a large number of molecules). In order to understand how salient changes emerge from fluctuations in molecular number, we here quantitatively define small-number effect by focusing on a "mesoscopic" level, in which the concentration distribution is distinguishable both from micro- and macroscopic ones and propose a criterion for determining whether or not such an effect can emerge in a given chemical reaction network. Using the proposed criterion, we systematically derive a list of motifs of chemical reaction networks that can show small-number effects, which includes motifs showing emergence of the power law and the bimodal distribution observable in a mesoscopic regime with respect to molecule number. The list of motifs provided herein is helpful in the search for candidates of biochemical reactions with a small-number effect for possible biological functions, as well as for designing a reaction system whose behavior can change drastically depending on molecule number, rather than concentration.

  16. 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.

  17. 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.

  18. 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

  19. Chemical Ligation and Isotope Labeling to Locate Dynamic Effects during Catalysis by Dihydrofolate Reductase.

    Science.gov (United States)

    Luk, Louis Y P; Ruiz-Pernía, J Javier; Adesina, Aduragbemi S; Loveridge, E Joel; Tuñón, Iñaki; Moliner, Vincent; Allemann, Rudolf K

    2015-07-27

    Chemical ligation has been used to alter motions in specific regions of dihydrofolate reductase from E. coli and to investigate the effects of localized motional changes on enzyme catalysis. Two isotopic hybrids were prepared; one with the mobile N-terminal segment containing heavy isotopes ((2) H, (13) C, (15) N) and the remainder of the protein with natural isotopic abundance, and the other one with only the C-terminal segment isotopically labeled. Kinetic investigations indicated that isotopic substitution of the N-terminal segment affected only a physical step of catalysis, whereas the enzyme chemistry was affected by protein motions from the C-terminal segment. QM/MM studies support the idea that dynamic effects on catalysis mostly originate from the C-terminal segment. The use of isotope hybrids provides insights into the microscopic mechanism of dynamic coupling, which is difficult to obtain with other studies, and helps define the dynamic networks of intramolecular interactions central to enzyme catalysis.

  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. 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.

  2. 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

  3. 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 ...

  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. 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

  9. Monochromator development at 4W1B beamline of BSRF

    Science.gov (United States)

    Xie, Yaning; Yan, Y.; Hu, T. D.; Liu, T.; Xian, D. C.

    2001-07-01

    The 4W1B is a X-ray monochromator beamline for XAFS at BSRF. During the upgrading phase, we have redesigned the monochromator to improve the performance of the beamline. It is a goniometer based, fixed exit double crystal monochromator. A mechanical linkage is employed to adjust the distance between the surfaces of the two crystals as the Bragg angle is changed to keep the outgoing beam direction constant. The whole mechanism is driven by only one stepping motor. The testing result shows that over the scanning range of 5-30°, the shift of outgoing beam position is less then 70 μm in the vertical direction. The basic principle, the mechanical realization, and the error analysis are discussed in detail. The performance and the testing results are also presented in this paper.

  10. 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.

  11. 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

  12. 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

  13. Transport model of chemical secretion process for tracking exocytotic event dynamics using electroanalysis.

    Science.gov (United States)

    Fan, Tai-Hsi; Fedorov, Andrei G

    2004-08-01

    A unified model is developed to analyze the key features of the chemical secretion process observed in experimental studies of various vesicles with application to electroanalytical measurements of vesicular exocytosis. The intimately coupled dynamics and kinetics are simultaneously resolved based on continuum fluid flow, mass transport, and linear elasticity theories combined with biomembrane mechanics. We report three case studies of exocytosis, including a large electroporated granule of the mast cell, a small and clear synaptic vesicle, and a medium size vesicle in the chromaffin cell. The simulation results for each case are compared with electroanalytical measurements from the literature. The results provide a theoretical ground for defining the rate-controlling step(s) of an exocytotic sequence, allowing interpretation of electroanalysis data. Thus, it provides a tool for theoretical verification of competing hypotheses of what controls/limits messenger release during exocytosis. Simulations show that the pore size, the pore opening velocity, and the swelling dynamics of the granule matrix play the key roles in controlling the messenger release kinetics.

  14. 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.

  15. 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.

  16. Surface science station of the infrared beamline at SPring-8

    CERN Document Server

    Sakurai, M; Kimura, H; Nishida, S; Nanba, T

    2001-01-01

    An experimental station for surface science has been constructed at the infrared beamline (BL43IR) of SPring-8, Japan. The station utilizes synchrotron radiation in the energy range of 100-20000 cm sup - sup 1 to perform infrared reflection absorption spectroscopy (IRAS) of surfaces. It consists of an experimental section, a preparation chamber, gas handling equipment and a pair of focusing optics. In situ observation of vibrational spectra is possible using both IRAS and high-resolution electron energy loss spectroscopy.

  17. 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)

  18. 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.)

  19. 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.

  20. 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.

  1. 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 ...

  2. 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

  3. 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.

  4. 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)

  5. New fast closing shutter for the PETRA III beamlines

    Science.gov (United States)

    Hahn, U.; Hesse, M.; Müller, S.; Peters, H.-B.; Timmann, B.; Wengler, R.; Zink, H.

    2008-03-01

    The conversion of the PETRA storage ring at the Deutsches Elektronen Synchrotron (DESY) to the third generation synchrotron radiation light source PETRAIII [1] poses a challenge to the design of the beamline transport system. One of these challenges is to supply 14 beamlines and experiments windowless with the extremely collimated undulator radiation from the storage ring. The windowless connection includes the risk of accidental venting of the storage ring by experiments connected to the beamlines. To stop the inrush of such an accidental venting fast closing shutter (FCS) systems with closing times in the 10msec range are mandatory. The strong radiation background in the storage ring tunnel requires the installation of all metal valves. A new small fast closing shutter with an aperture of 40mm fitting to the strong collimated undulator beams and with a closing time beam time losses for all users. The mechanical and electronic layouts as well as first experiences with the new fast closing shutter system developed for PETRAIII are presented.

  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. Commissioning of a UV/time-resolved-FTIR beamline at the Duke FEL laboratory

    CERN Document Server

    Hutson, M S; Chang, M S; Gillikin, A; Litvinenko, V N; Edwards, G

    2002-01-01

    We describe the commissioning of a novel two-color beamline at the Duke Free Electron Laser Laboratory, designed to perform time-resolved FTIR spectroscopy in a pump-probe scheme with sub-nanosecond resolution to measure dynamical processes with durations as long as 10 ns. The UV pump pulses are produced by the tunable (193-700 nm) output of the OK-4 Storage-Ring FEL. The broadband, infrared probe pulses are generated as synchrotron radiation in a bending magnet downstream of the OK-4 wiggler. The repetition rate of the light source (2.79 MHz) is ideal for operating the interferometer in the rapid-scan, asynchronous sampling mode. An investigation of DNA photolyase is proposed.

  9. The macromolecular crystallography beamline I911-3 at the MAX IV laboratory

    Energy Technology Data Exchange (ETDEWEB)

    Ursby, Thomas, E-mail: thomas.ursby@maxlab.lu.se; Unge, Johan; Appio, Roberto [Lund University, POB 118, Lund SE-221 00 (Sweden); Logan, Derek T. [Lund University, POB 124, Lund SE-221 00 (Sweden); Fredslund, Folmer; Svensson, Christer; Larsson, Krister; Labrador, Ana [Lund University, POB 118, Lund SE-221 00 (Sweden); Thunnissen, Marjolein M. G. M. [Lund University, POB 124, Lund SE-221 00 (Sweden)

    2013-07-01

    The updated macromolecular crystallography beamline I911-3 at the MAX II storage ring is described. The macromolecular crystallography beamline I911-3, part of the Cassiopeia/I911 suite of beamlines, is based on a superconducting wiggler at the MAX II ring of the MAX IV Laboratory in Lund, Sweden. The beamline is energy-tunable within a range between 6 and 18 keV. I911-3 opened for users in 2005. In 2010–2011 the experimental station was completely rebuilt and refurbished such that it has become a state-of-the-art experimental station with better possibilities for rapid throughput, crystal screening and work with smaller samples. This paper describes the complete I911-3 beamline and how it is embedded in the Cassiopeia suite of beamlines.

  10. 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

  11. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Hussain, Z.

    1995-08-01

    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.

  14. 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...

  15. 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

  16. 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

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Quan-De [College of Chemistry, Sichuan University, Chengdu (China); Wang, Jing-Bo; Li, Juan-Qin; Tan, Ning-Xin; Li, Xiang-Yuan [College of Chemical Engineering, Sichuan University, Chengdu (China)

    2011-02-15

    The initiation mechanisms and kinetics of pyrolysis and combustion of n-dodecane are investigated by using the reactive molecular dynamics (ReaxFF MD) simulation and chemical kinetic modeling. From ReaxFF MD simulations, we find the initiation mechanisms of pyrolysis of n-dodecane are mainly through two pathways, (1) the cleavage of C-C bond to form smaller hydrocarbon radicals, and (2) the dehydrogenation reaction to form an H radical and the corresponding n-C{sub 12}H{sub 25} radical. Another pathway is the H-abstraction reactions by small radicals including H, CH{sub 3}, and C{sub 2}H{sub 5}, which are the products after the initiation reaction of n-dodecane pyrolysis. ReaxFF MD simulations lead to reasonable Arrhenius parameters compared with experimental results based on first-order kinetic analysis of n-dodecane pyrolysis. The density/pressure effects on the pyrolysis of n-dodecane are also analyzed. By appropriate mapping of the length and time from macroscopic kinetic modeling to ReaxFF MD, a simple comparison of the conversion of n-dodecane from ReaxFF MD simulations and that from kinetic modeling is performed. In addition, the oxidation of n-dodecane is studied by ReaxFF MD simulations. We find that formaldehyde molecule is an important intermediate in the oxidation of n-dodecane, which has been confirmed by kinetic modeling, and ReaxFF leads to reasonable reaction pathways for the oxidation of n-dodecane. These results indicate that ReaxFF MD simulations can give an atomistic description of the initiation mechanism and product distributions of pyrolysis and combustion for hydrocarbon fuels, and can be further used to provide molecular based robust kinetic reaction mechanism for chemical kinetic modeling of hydrocarbon fuels. (author)

  2. Isotopic and impurity element probes of mesoscale chemical dynamics at mineral fluid interfaces

    Science.gov (United States)

    DePaolo, D. J.

    2012-12-01

    Mesoscale interactions control important Earth processes including the growth of minerals from aqueous solutions and silicate liquids, the diffusion of ions in solids and silicate liquids, and the solid-state deformation and recrystallization that constitutes metamorphism. Most of these processes are typically understood from the classical side in terms of macroscopic physical and thermodynamic properties and classical kinetics, and from the molecular side in terms of single molecule or nearest-neighbor interactions. However, in many cases the controlling processes occur at intermediate scales of both length and time, and involve complex interactions among multiple chemical species. A major limitation has been in characterizing and modeling the dynamic processes that lead to the macroscopic properties and behavior. Advanced microscopy techniques allow phase changes, for example, to be monitored at high resolution, and this capability continues to improve. However, other important information about the phase changes, such as the molecular exchange fluxes between phases and the detailed mechanisms of reaction, are not revealed by microscopy. High-resolution isotopic characterization now allows the molecular exchange fluxes to be quantified, and models suggest that the incorporation of impurity elements is directly tied to these fluxes. One of the main advances is that precise isotopic measurements have recently been extended to include major stoichiometric cations such as Ca, Mg, Fe, and K, as well as key impurity elements such as U, Cd, Mo, and Sr. Isotopic analysis at the nano- to microscale would further clarify the detailed dynamics of mineral chemistry controls but are not yet possible except in a few instances. Impurity element concentrations are more easily measured at these small scales, and they are a key bridge between isotopic measurements and microscopy.Other limitations to advancing our knowledge of the chemical and isotopic effects associated with

  3. 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.

  4. 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.

  5. 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.

  6. Population dynamics, information transfer, and spatial organization in a chemical reaction network under spatial confinement and crowding conditions

    Science.gov (United States)

    Bellesia, Giovanni; Bales, Benjamin B.

    2016-10-01

    We investigate, via Brownian dynamics simulations, the reaction dynamics of a generic, nonlinear chemical network under spatial confinement and crowding conditions. In detail, the Willamowski-Rossler chemical reaction system has been "extended" and considered as a prototype reaction-diffusion system. Our results are potentially relevant to a number of open problems in biophysics and biochemistry, such as the synthesis of primitive cellular units (protocells) and the definition of their role in the chemical origin of life and the characterization of vesicle-mediated drug delivery processes. More generally, the computational approach presented in this work makes the case for the use of spatial stochastic simulation methods for the study of biochemical networks in vivo where the "well-mixed" approximation is invalid and both thermal and intrinsic fluctuations linked to the possible presence of molecular species in low number copies cannot be averaged out.

  7. Dynamics of surface evolution in semiconductor thin films grown from a chemical bath.

    Science.gov (United States)

    Gupta, Indu; Mohanty, Bhaskar Chandra

    2016-01-01

    Dynamics of surface evolution in CdS thin films grown by chemical bath deposition technique has been studied from time sequence of atomic force micrographs. Detailed scaling analysis of surface fluctuation in real and Fourier space yielded characteristic exponents αloc = 0.78 ± 0.07, α = 2.20 ± 0.08, αs = 1.49 ± 0.22, β = 0.86 ± 0.05 and βloc = 0.43 ± 0.10, which are very different from those predicted by the local growth models and are not related to any known universality classes. The observed anomalous scaling pattern, characterized by power law scaling dependence of interface width on deposition time differently at local and global scale, with rapid roughening of the growth front has been discussed to arise as a consequence of a nonlocal effect in the form of diffusional instability. PMID:27615367

  8. 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...

  9. Chemical Dynamics Simulations of Intermolecular Energy Transfer: Azulene + N2 Collisions.

    Science.gov (United States)

    Kim, Hyunsik; Paul, Amit K; Pratihar, Subha; Hase, William L

    2016-07-14

    Chemical dynamics simulations were performed to investigate collisional energy transfer from highly vibrationally excited azulene (Az*) in a N2 bath. The intermolecular potential between Az and N2, used for the simulations, was determined from MP2/6-31+G* ab initio calculations. Az* is prepared with an 87.5 kcal/mol excitation energy by using quantum microcanonical sampling, including its 95.7 kcal/mol zero-point energy. The average energy of Az* versus time, obtained from the simulations, shows different rates of Az* deactivation depending on the N2 bath density. Using the N2 bath density and Lennard-Jones collision number, the average energy transfer per collision ⟨ΔEc⟩ was obtained for Az* as it is collisionally relaxed. By comparing ⟨ΔEc⟩ versus the bath density, the single collision limiting density was found for energy transfer. The resulting ⟨ΔEc⟩, for an 87.5 kcal/mol excitation energy, is 0.30 ± 0.01 and 0.32 ± 0.01 kcal/mol for harmonic and anharmonic Az potentials, respectively. For comparison, the experimental value is 0.57 ± 0.11 kcal/mol. During Az* relaxation there is no appreciable energy transfer to Az translation and rotation, and the energy transfer is to the N2 bath. PMID:27182630

  10. 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

  11. 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)

  12. Implementation of the beamline controls at the Florence accelerator laboratory

    Science.gov (United States)

    Carraresi, L.; Mirto, F. A.

    2008-05-01

    The new Tandetron accelerator in Florence, with many different beamlines, has required a new organization of all the control signals of the used equipment (slow control). We present our solution, which allows us the control of all the employed instruments simultaneously from a number of different workplaces. All of our equipment has been designed to be Ethernet based and this is the key to accomplish two very important requirements: simultaneous remote control from many computers and electrical isolation to achieve a lower noise level. The control of the instruments requires only one Ethernet network and no particular interfaces or drivers on the computers.

  13. Microfocusing at the PG1 beamline at FLASH

    Energy Technology Data Exchange (ETDEWEB)

    Dziarzhytski, Siarhei, E-mail: siarhei.dziarzhytski@desy.de [DESY, Notkestrasse 85, 22067 Hamburg (Germany); Gerasimova, Natalia [European XFEL GmbH, Albert-Einstein-Ring 19, 22761 Hamburg (Germany); Goderich, Rene [University of South Florida (United States); Mey, Tobias [Laser Laboratorium Göttingen eV, Hans-Adolf-Krebs-Weg 1, 37077 Göttingen (Germany); Reininger, Ruben [Advanced Photon Source, Argonne National Laboratory, Argonne, IL 60439 (United States); Rübhausen, Michael [University of Hamburg and Center for Free-Electron Laser Science, Notkestrasse 85, 22607 Hamburg (Germany); Siewert, Frank [Institute for Nanometre Optics and Technology at Helmholtz Zentrum Berlin/BESSY II, Albert-Einstein-Strasse 15, 12489 Berlin (Germany); Weigelt, Holger; Brenner, Günter [DESY, Notkestrasse 85, 22067 Hamburg (Germany)

    2016-01-01

    The Kirkpatrick–Baez (KB) refocusing mirrors unit at the PG1 beamline at FLASH has been newly designed, developed and fully commissioned. The vertical focal size of the KB optics is measured to be 5.8 ± 1 µm FWHM and the horizontal 6 ± 2 µm FWHM; astigmatism has been minimized to below 1 mm between waist positions. Such a tight focus is essential for the VUV double Raman spectrometer as it serves as an entrance slit for the first monochromator and defines its resolution to a very large extent. The Raman spectrometer is a permanent end-station at the PG1 beamline, dedicated to inelastic soft X-ray scattering experiments. 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

  14. 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...

  15. Preliminary design of multi-function LIGA beamline

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    One design of multi-function LIGA beamline has been reported. In this design, two plane mirrors and a series of filters have been employed. One can choose the spectrum range of X-ray easily according to the exposure requirement by adjusting the grazing angle of mirrors and the thickness of filters. And the spot size in the horizontal direction is up to 120mm, which is large enough for exposing 5 inch silicon slice. The typical exposure time is about 1.2h, 1.8h, 0.5h, corresponding to PMMA thickness of 500 μ m, 200 μ m, 20 t m, respectively.

  16. Differential dynamic engagement within 24 SH3 domain: peptide complexes revealed by co-linear chemical shift perturbation analysis.

    Directory of Open Access Journals (Sweden)

    Elliott J Stollar

    Full Text Available There is increasing evidence for the functional importance of multiple dynamically populated states within single proteins. However, peptide binding by protein-protein interaction domains, such as the SH3 domain, has generally been considered to involve the full engagement of peptide to the binding surface with minimal dynamics and simple methods to determine dynamics at the binding surface for multiple related complexes have not been described. We have used NMR spectroscopy combined with isothermal titration calorimetry to comprehensively examine the extent of engagement to the yeast Abp1p SH3 domain for 24 different peptides. Over one quarter of the domain residues display co-linear chemical shift perturbation (CCSP behavior, in which the position of a given chemical shift in a complex is co-linear with the same chemical shift in the other complexes, providing evidence that each complex exists as a unique dynamic rapidly inter-converting ensemble. The extent the specificity determining sub-surface of AbpSH3 is engaged as judged by CCSP analysis correlates with structural and thermodynamic measurements as well as with functional data, revealing the basis for significant structural and functional diversity amongst the related complexes. Thus, CCSP analysis can distinguish peptide complexes that may appear identical in terms of general structure and percent peptide occupancy but have significant local binding differences across the interface, affecting their ability to transmit conformational change across the domain and resulting in functional differences.

  17. 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

  18. 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.

  19. Commissioning and first results of scanning type EXAFS beamline (BL-09) at INDUS-2 synchrotron source

    Energy Technology Data Exchange (ETDEWEB)

    Poswal, A. K., E-mail: poswalashwini@gmail.com; Agrawal, A., E-mail: poswalashwini@gmail.com; Yadav, A. K., E-mail: poswalashwini@gmail.com; Nayak, C., E-mail: poswalashwini@gmail.com; Basu, S., E-mail: poswalashwini@gmail.com; Bhattachryya, D.; Jha, S. N.; Sahoo, N. K. [Atomic and Molecular Physics Division, Bhabha Atomic Research Centre, Mumbai -400085 (India); Kane, S. R.; Garg, C. K. [Indus Synchrotrons Utilization Division, Raja Ramanna Centre for Advanced Technology, Indore- 452013 (India)

    2014-04-24

    An Energy Scanning X-ray Absorption Fine Structure spectroscopy beamline has recently been installed and commissioned at BL-09 bending magnet port of INDUS-2 synchrotron source, Indore. The beamline uses an UHV compatible fixed exit double crystal monochromator (DCM) with two Si (111) crystals. Two grazing incidence cylindrical mirrors are also used in this beamline; the pre-mirror is used as a collimating mirror while the post mirror is used for vertical focusing and higher harmonic rejection. In this beamline it is possible to carry out EXAFS measurements both in transmission and fluorescence mode on various types of samples, using Ionization chamber detectors and solid state drift detector respectively. In this paper, results from first experiments of the Energy Scanning EXAFS beamline are presented.

  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. 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.

  2. 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 ...

  3. 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.

  4. 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.

  5. 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

  6. Prediction of the Chapman–Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics

    OpenAIRE

    Guo, Dezhou; Zybin, Sergey V.; An, Qi; Goddard, William A.; Huang, Fenglei

    2016-01-01

    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 s...

  7. 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...

  8. 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.

  9. The Influence of Seasonal Changes and Headwaters on Physico-chemical Dynamics of Temengor Reservoir, Malaysia%The Influence of Seasonal Changes and Headwaters on Physico-chemical Dynamics of Temengor Reservoir,Malaysia

    Institute of Scientific and Technical Information of China (English)

    Zarul Hazrin Hashim; Asmah Patiroi; Mashhor Mansor; Shahml Anuar Md. Sah; Donald C. Jackson

    2011-01-01

    A study on physico-chemical dynamics of Temengor Reservoir was conducted to determine whether headwaters and seasonal changes play a major role in regulating physico-chemical dynamics of Temengor Reservoir.Temengor Reservoir receives water from its surrounding water catchments and headwaters.Then,the water flows into a series of hydroelectric dams,namely the Bersia,Kenering and Chenderoh dams.Generally,water quality in Temengot Reservoir can be classified as Class I.Physico-chemical trends showed that water quality in euphoric zone of Temengor Reservoir is stable and consistent.Two-way ANOVA analyses showed that seasonal variations only affected water temperature,Secchi disc's depth and nitrate-nitrogen.Based on Tukey' s post-hoc test,all three headwaters in this study exert no influence to the reservoir's water quality.These insignificant differences were probably due to water temperature and the size of the headwaters and the reservoir itself.In situ parameters profiling showed that the epilirrmion zone in Temengor Reservoir is from the surface to 6 m depth,the metalirrmion zone is from 6 m to 12 m depth and the hypolimnion zone is from 12 m depth onwards to the bottom of the reservoir.Thus,continuous water profiling monitoring that covers high and low water levels need to be conducted to determine characteristics of the physico-chemical dynamics in the water column and also to analyse changes in reservoir layers.Through these studies,discontinuity trends in the Perak River could be determined and suggestions to the respective agencies could be made to conserve and to sustain downstream biodiversity.

  10. 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.

  11. Microbial dynamics during and after in situ chemical oxidation of chlorinated solvents

    NARCIS (Netherlands)

    Sutton, N.B.; Atashgahi, S.; Wal, van der J.; Wijn, G.; Grotenhuis, J.T.C.; Smidt, H.; Rijnaarts, H.

    2015-01-01

    In situ chemical oxidation (ISCO) followed by a bioremediation step is increasingly being considered as an effective biphasic technology. Information on the impact of chemical oxidants on organohalide respiring bacteria (OHRB), however, is largely lacking. Therefore, we used quantitative PCR (qPCR)

  12. Undulator beamline of the Brockhouse sector at the Canadian Light Source

    Energy Technology Data Exchange (ETDEWEB)

    Diaz, B., E-mail: beatriz.moreno@lightsource.ca, E-mail: skycia@uoguelph.ca; Gomez, A.; Duffy, A.; Hallin, E. [Canadian Light Source Inc., 44 Innovation Boulevard, Saskatoon, Saskatchewan S7N 2V3 (Canada); Meyer, B. [Brazilian Synchrotron, 11000 Giuseppe Maximo Scolfaro, Campinas, SP 13085-903 (Brazil); Kycia, S., E-mail: beatriz.moreno@lightsource.ca, E-mail: skycia@uoguelph.ca [Department of Physics, University of Guelph, 50 Stone Road East, Guelph, Ontario N1G 2W1 (Canada)

    2014-08-15

    The Brockhouse project at the Canadian Light Source plans the construction of three beamlines, two wiggler beamlines, and one undulator beamline, that will be dedicated to x-ray diffraction and scattering. In this work, we will describe the undulator beamline main components and performance parameters, obtained from ray tracing using XOP-SHADOW codes. The undulator beamline will operate from 4.95 to 21 keV, using a 20 mm period hybrid undulator placed upstream of the wiggler in the same straight section. The beamline optics design was developed in cooperation with the Brazilian Synchrotron - LNLS. The beamline will have a double crystal monochromator with the options of Si(111) or Si(311) crystal pairs followed by two mirrors in the KB configuration to focus the beam at the sample position. The high brilliance of the undulator source will produce a very high flux of ∼10{sup 13} photons/s and high energy resolution into a small focus of 170 μm horizontal and 20-60 μm vertical, depending on the optical configuration and energy chosen. Two multi-axis goniometer experimental stations with area detectors and analyzers are foreseen to enable diffraction, resonant and inelastic scattering experiments, and SAXS/WAXS experiments with high resolution and time resolving capabilities.

  13. 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.

  14. 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.

  15. 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

  16. 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

  17. 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.

  18. 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

  19. 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

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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...

  6. 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.

  7. 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

  8. 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...

  9. 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.

  10. 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

  11. High-throughput Toroidal Grating Beamline for Photoelectron Spectroscopy at CAMD

    Science.gov (United States)

    Kizilkaya, O; Jiles, R W; Patterson, M C; Thibodeaux, C A; Poliakoff, E D; Sprunger, P T; Kurtz, R L; Morikawa, E

    2016-01-01

    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/100mA) 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. PMID:27134636

  12. 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

  13. 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

  14. 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)

  15. 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...

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

    DEFF Research Database (Denmark)

    Larsson, Hilde Kristina

    , 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...... in chemical and biochemical reactors but that the user must be well aware of the shortcomings with the applied models....... 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...

  17. Development of a dynamic model for estimating the food web transfer of chemicals in small aquatic ecosystems.

    Science.gov (United States)

    Nfon, Erick; Armitage, James M; Cousins, Ian T

    2011-11-15

    A dynamic combined fate and food web model was developed to estimate the food web transfer of chemicals in small aquatic ecosystems (i.e. ponds). A novel feature of the modeling approach is that aquatic macrophytes (submerged aquatic vegetation) were included in the fate model and were also a food item in the food web model. The paper aims to investigate whether macrophytes are effective at mitigating chemical exposure and to compare the modeling approach developed here with previous modeling approaches recommended in the European Union (EU) guideline for risk assessment of pesticides. The model was used to estimate bioaccumulation of three hypothetical chemicals of varying hydrophobicity in a pond food web comprising 11 species. Three different macrophyte biomass densities were simulated in the model experiments to determine the influence of macrophytes on fate and bioaccumulation. Macrophytes were shown to have a significant effect on the fate and food web transfer of highly hydrophobic compounds with log KOW>=5. Modeled peak concentrations in biota were highest for the scenarios with the lowest macrophyte biomass density. The distribution and food web transfer of the hypothetical compound with the lowest hydrophobicity (log KOW=3) was not affected by the inclusion of aquatic macrophytes in the pond environment. For the three different hypothetical chemicals and at all macrophyte biomass densities, the maximum predicted concentrations in the top predator in the food web model were at least one order of magnitude lower than the values estimated using methods suggested in EU guidelines. The EU guideline thus provides a highly conservative estimate of risk. In our opinion, and subject to further model evaluation, a realistic assessment of dynamic food web transfer and risk can be obtained using the model presented here. PMID:21962596

  18. 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

  19. 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.

  20. 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

  1. Chemical Modification: an Effective Way of Avoiding the Collapse of SWNTs on Al Surface Revealed by Molecular Dynamics Simulations

    DEFF Research Database (Denmark)

    Xie, J.; Xue, Q. Z.; Yan, K. Y.;

    2009-01-01

    The rapid collapse of intrinsic single-walled carbon nanotube (SWNT) on the aluminum surface is observed using molecular dynamics simulation. The collapsing threshold is similar to 10 angstrom, and the length has no influence on its collapse. Furthermore, we report that the structural stability...... basically maintain the cylindrical structure in our described systems. The results also show that, to avoid SWNTs collapse by chemical modification, the longer and larger SWNTs are, the more modification coverage SWNTs require. and vice versa. Our method allows potentially used modified SWNTs...

  2. Modelling static and dynamic behaviour of proton exchange membrane fuel cells on the basis of electro-chemical description

    Science.gov (United States)

    Ceraolo, M.; Miulli, C.; Pozio, A.

    A simplified dynamical model of a fuel cell of the proton exchange membrane (PEM) type, based on physical-chemical knowledge of the phenomena occurring inside the cell has been developed by the authors. The model has been implemented in the MATLAB/SIMULINK environment. Lab tests have been carried out at ENEA's laboratories; and a good agreement has been found between tests and simulations, both in static and dynamic conditions. In a previous study [M. Ceraolo, R. Giglioli, C. Miulli, A. Pozio, in: Proceedings of the 18th International Electric Fuel Cell and Hybrid Vehicle Symposium (EVS18), Berlin, 20-24 October 2001, p. 306] the basic ideas of the model, as well as its experimental validation have been published. In the present paper, the full implementation of the model is reported in detail. Moreover, a procedure for evaluating all the needed numerical parameters is presented.

  3. 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.

  4. Electron dynamics upon ionization: Control of the timescale through chemical substitution and effect of nuclear motion

    Energy Technology Data Exchange (ETDEWEB)

    Vacher, Morgane; Bearpark, Michael J.; Robb, Michael A. [Department of Chemistry, Imperial College London, London SW7 2AZ (United Kingdom); Mendive-Tapia, David [Laboratoire CEISAM - UMR CNR 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3 (France)

    2015-03-07

    Photoionization can generate a non-stationary electronic state, which leads to coupled electron-nuclear dynamics in molecules. In this article, we choose benzene cation as a prototype because vertical ionization of the neutral species leads to a Jahn-Teller degeneracy between ground and first excited states of the cation. Starting with equal populations of ground and first excited states, there is no electron dynamics in this case. However, if we add methyl substituents that break symmetry but do not radically alter the electronic structure, we see charge migration: oscillations in the spin density that we can correlate with particular localized electronic structures, with a period depending on the gap between the states initially populated. We have also investigated the effect of nuclear motion on electron dynamics using a complete active space self-consistent field (CASSCF) implementation of the Ehrenfest method, most previous theoretical studies of electron dynamics having been carried out with fixed nuclei. In toluene cation for instance, simulations where the nuclei are allowed to move show significant differences in the electron dynamics after 3 fs, compared to simulations with fixed nuclei.

  5. 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.

  6. 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)

  7. 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

  8. 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.

  9. 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...

  10. 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.

  11. 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.

  12. 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…

  13. In-Situ Chemical Dynamics and Phase Mapping Under Steep Thermal Gradients Using Time-Resolved and Spatially Resolved X-Ray Diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Wong, J.; Larson, E.M.; Holt, J.B.; Ressler, T.; Elmer, J.W.

    1999-09-17

    Time-resolved and spatially-resolved diffraction techniques have been developed recently to perform materials dynamics study in-situ extending into the time and spatial domain in high temperature processes. The applications of these methods to investigate the chemical dynamics of solid combustion reactions and to map phases and their transformation in fusion welds are exemplified in this paper.

  14. MxCuBE: a synchrotron beamline control environment customized for macromolecular crystallography experiments.

    Science.gov (United States)

    Gabadinho, José; Beteva, Antonia; Guijarro, Matias; Rey-Bakaikoa, Vicente; Spruce, Darren; Bowler, Matthew W; Brockhauser, Sandor; Flot, David; Gordon, Elspeth J; Hall, David R; Lavault, Bernard; McCarthy, Andrew A; McCarthy, Joanne; Mitchell, Edward; Monaco, Stéphanie; Mueller-Dieckmann, Christoph; Nurizzo, Didier; Ravelli, Raimond B G; Thibault, Xavier; Walsh, Martin A; Leonard, Gordon A; McSweeney, Sean M

    2010-09-01

    The design and features of a beamline control software system for macromolecular crystallography (MX) experiments developed at the European Synchrotron Radiation Facility (ESRF) are described. This system, MxCuBE, allows users to easily and simply interact with beamline hardware components and provides automated routines for common tasks in the operation of a synchrotron beamline dedicated to experiments in MX. Additional functionality is provided through intuitive interfaces that enable the assessment of the diffraction characteristics of samples, experiment planning, automatic data collection and the on-line collection and analysis of X-ray emission spectra. The software can be run in a tandem client-server mode that allows for remote control and relevant experimental parameters and results are automatically logged in a relational database, ISPyB. MxCuBE is modular, flexible and extensible and is currently deployed on eight macromolecular crystallography beamlines at the ESRF. Additionally, the software is installed at MAX-lab beamline I911-3 and at BESSY beamline BL14.1.

  15. 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)

  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. 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.

  18. Some General Laws of Chemical Elements Composition Dynamics in the Hydrosphere

    Science.gov (United States)

    Korzh, V.

    2012-12-01

    The biophysical oceanic composition is a result of substance migration and transformation on river-sea and ocean- atmosphere boundaries. Chemical composition of oceanic water is a fundamental multi-dimensional constant for our planet. Detailed studies revealed three types of chemical element distribution in the ocean: 1) Conservative: concentration normalized to salinity is constant in space and time; 2) Nutrient-type: element concentration in the surface waters decreases due to the biosphere consumption; and 3) Litho-generative: complex character of distribution of elements, which enter the ocean with the river runoff and interred almost entirely in sediments (Fig. 1). The correlation between the chemical compositions of the river and oceanic water is high (r = 0.94). We conclude that biogeochemical features of each element are determined by the relationship between its average concentration in the ocean and the intensity of its migration through hydrosphere boundary zones. In Fig.1 we show intensities of global migration and average concentrations in the ocean in the coordinates lgC - lg τ, where C is an average element concentration and τ is its residual time in the ocean. Fig. 1 shows a relationship between three main geochemical parameters of the dissolved forms of chemical elements in the hydrosphere: 1) average concentration in the ocean, 2) average concentration in the river runoff and 3) the type of distribution in oceanic water. Using knowledge of two of these parameters, it allows gaining theoretical knowledge of the third. The System covers all chemical elements for the entire range of observed concentrations. It even allows to predict the values of the annual river transport of dissolved Be, C, N, Ge, Tl, Re, to refine such estimates for P, V, Zn, Br, I, and to determine the character of distribution in the ocean for Au and U. Furthermore, the System allowed to estimate natural (unaffected by anthropogenic influence) mean concentrations of elements

  19. 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.)

  20. 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.

  1. Solid nanoarchitecture--Cu(II) solution: dynamics of the chemical communication.

    Science.gov (United States)

    Millesi, Salvatrice; Maccarrone, Giuseppe; Gulino, Antonino

    2015-03-01

    Molecular monolayers and similar nanoarchitectures represent a promising future of the nanotechnology. Many of these systems behave as stimuli responsive materials since they undergo readable changes upon external stimuli. Therefore, chemical communication between these systems and the surrounding environment is a field extremely important. In the present study we explored by optical read-out the chemical communication between a porphyrin monolayer covalently bound to a quartz substrate (hardware) and copper(II) ions (stimulus). Different physical states can be safely distinguished since the intensity of the Soret band (output) associated with a calculated distribution diagram provided the degree of porphyrin complexation and, therefore, of the state of the optically active system as a result of a solution mediated interfacial communication. PMID:25660270

  2. 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...

  3. 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...

  4. 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...

  5. 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 ...

  6. Dynamic 3-D chemical agent cloud mapping using a sensor constellation deployed on mobile platforms

    Science.gov (United States)

    Cosofret, Bogdan R.; Konno, Daisei; Rossi, David; Marinelli, William J.; Seem, Pete

    2014-05-01

    The need for standoff detection technology to provide early Chem-Bio (CB) threat warning is well documented. Much of the information obtained by a single passive sensor is limited to bearing and angular extent of the threat cloud. In order to obtain absolute geo-location, range to threat, 3-D extent and detailed composition of the chemical threat, fusion of information from multiple passive sensors is needed. A capability that provides on-the-move chemical cloud characterization is key to the development of real-time Battlespace Awareness. We have developed, implemented and tested algorithms and hardware to perform the fusion of information obtained from two mobile LWIR passive hyperspectral sensors. The implementation of the capability is driven by current Nuclear, Biological and Chemical Reconnaissance Vehicle operational tactics and represents a mission focused alternative of the already demonstrated 5-sensor static Range Test Validation System (RTVS).1 The new capability consists of hardware for sensor pointing and attitude information which is made available for streaming and aggregation as part of the data fusion process for threat characterization. Cloud information is generated using 2-sensor data ingested into a suite of triangulation and tomographic reconstruction algorithms. The approaches are amenable to using a limited number of viewing projections and unfavorable sensor geometries resulting from mobile operation. In this paper we describe the system architecture and present an analysis of results obtained during the initial testing of the system at Dugway Proving Ground during BioWeek 2013.

  7. 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

  8. 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

  9. 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.

  10. 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.

  11. Free energy of liquid water on the basis of quasi-chemical theory and ab initio molecular dynamics

    CERN Document Server

    Asthagiri, D; Kress, J D; Pratt, Lawrence R.

    2003-01-01

    We use ab initio molecular dynamics as a basis for quasi-chemical theory evaluation of the free energy of water near conventional liquid thermodynamic states. The PW91, PBE, and revised PBE (rPBE) functionals are employed. The oxygen radial density distribution, gOO(r), using the rPBE functional is in reasonable agreement with current experiments, whereas the PW91 and PBE functionals predict a more structured gOO(r). The diffusion coefficient with the rPBE functional is in reasonable accord with experiments. Using a maximum entropy procedure, we obtain x_0 from the coordination number distribution x_n for oxygen atoms having n neighbors. Likewise, we obtain p_0 from p_n, the probability of observing cavities of specified radius containing n water molecules. The probability x_0 is a measure of the local chemical interactions and is central to the quasi-chemical theory of solutions. The probability p_0, central to the theory of liquids, is a measure of the free energy required to open cavities of defined sizes ...

  12. 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.

  13. 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

  14. 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...

  15. 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.

  16. 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.

  17. 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...

  18. 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...

  19. 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.

  20. 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)

  1. 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.

  2. Students on the Beamline: classroom, research, and discovery

    Science.gov (United States)

    Patry, J.; Walker, T.

    2012-12-01

    High level research is mainly the focus of trained scientists who possess a science specific background. The Canadian Light Source outreach service has developed a two stage research immersion approach which brings together students, teachers, and renowned scientists: Students on the Beamline. The first stage offers a training session for teachers to develop their professional competencies in regards to authentic science research and the synchrotron facility. During the second stage, students from classrooms apply a research protocol of their own design with the help of their teacher and synchrotron scientists. During this presentation, we will first explain the professional approach of the training. In the second part, two experiments designed by students will be presented which are geophysically based so to speak: Study of the Meteoritic Melt Sheet of the Manicouagan Basin and Effects of Olivine on the capture of NOx. Results have shown that teachers bring in the classroom a more authentic and new experience in research application. As for the students, their unique research has contributed to the increase of our knowledge and a better understanding of the scientific inquiry process.Scientist and teacher working together on the synchrotron

  3. 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.

  4. 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 ...

  5. 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.

  6. Population dynamics of earthworms in relation to soil physico-chemical parameters in agroforestry systems of Mizoram, India.

    Science.gov (United States)

    Lalthanzara, H; Ramanujam, S N; Jha, L K

    2011-09-01

    Earthworm population dynamics was studied in two agroforestry systems in the tropical hilly terrain of Mizoram, north-east India, over a period of 24 months, from July 2002 to June 2004. Two sites of agroforestry situated at Sakawrtuichhun (SKT) and Pachhunga University College (PUC) campus, Aizawl, having pineapple as the main crop, were selected for detail studies on population dynamics. Five of the total twelve species of earthworm reported from the state were recorded in the study sites. The density of earthworm ranged from 6 to 243 ind.m(-2) and biomass from 3.2 - 677.64 g.m(-2) in SKT. Comparatively the density and biomass in PUC, which is at relatively higher altitude were lowerwith a range of 0 to 176 ind.m(-2) and biomass from 0 - 391.36 g.m(-2) respectively. Population dynamics of earthworm was significantly correlated with rainfall and physical characters of the soil. Earthworm biomass was significantly affected by rainfall and moisture content of the soil. The influence of chemical factors was relatively less.

  7. Investigation of Dynamic Multivariate Chemical Process Monitoring%动态多变量过程监控研究

    Institute of Scientific and Technical Information of China (English)

    谢磊; 张建明; 王树青

    2006-01-01

    Chemical process variables are always driven by random noise and disturbances. The closed-loop control yields process measurements that are auto and cross correlated. The influence of auto and cross correlations on statistical process control (SPC) is investigated in detail by Monte Carlo experiments. It is revealed that in the sense of average performance, the false alarms rates (FAR) of principal component analysis (PCA), dynamic PCA are not affected by the time-series structures of process variables. Nevertheless, non-independent identical distribution will cause the actual FAR to deviate from its theoretic value apparently and result in unexpected consecutive false alarms for normal operating process. Dynamic PCA and ARMA-PCA are demonstrated to be inefficient to remove the influences of auto and cross correlations. Subspace identification-based PCA (SI-PCA) is proposed to improve the monitoring of dynamic processes. Through state space modeling, SI-PCA can remove the auto and cross correlations efficiently and avoid consecutive false alarms. Synthetic Monte Carlo experiments and the application in Tennessee Eastman challenge process illustrate the advantages of the proposed approach.

  8. 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.

  9. 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

  10. 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)

  11. 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.

  12. 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

  13. 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

  14. 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.

  15. 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

  16. Synthesis of Formamide and Related Organic Species in the Interstellar Medium via Chemical Dynamics Simulations

    Science.gov (United States)

    Spezia, Riccardo; Jeanvoine, Yannick; Hase, William L.; Song, Kihyung; Largo, Antonio

    2016-08-01

    We show, by means of direct dynamics simulations, how it is possible to define possible reactants and mechanisms leading to the formation of formamide in the interstellar medium. In particular, different ion-molecule reactions in the gas phase were considered: NH3OH+, NH2OH{}2+, H2COH+, and NH4 + for the ions and NH2OH, H2CO, and NH3 for the partner neutrals. These calculations were combined with high level ab initio calculations to investigate possible further evolution of the products observed. In particular, for formamide, we propose that the NH2OH{}2+ + H2CO reaction can produce an isomer, NH2OCH{}2+, that, after dissociative recombination, can produce neutral formamide, which was observed in space. The direct dynamics do not pre-impose any reaction pathways and in other reactions, we did not observe the formation of formamide or any possible precursor. On the other hand, we obtained other interesting reactions, like the formation of NH2CH{}2+. Finally, some radiative association processes are proposed. All of the results obtained are discussed in light of the species observed in radioastronomy.

  17. 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

  18. 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

  19. 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$^{-3}$.

  20. 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.

  1. 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.

  2. Plasmonic hot carrier dynamics in solid-state and chemical systems for energy conversion

    Science.gov (United States)

    Narang, Prineha; Sundararaman, Ravishankar; Atwater, Harry A.

    2016-06-01

    Surface plasmons provide a pathway to efficiently absorb and confine light in metallic nanostructures, thereby bridging photonics to the nano scale. The decay of surface plasmons generates energetic `hot' carriers, which can drive chemical reactions or be injected into semiconductors for nano-scale photochemical or photovoltaic energy conversion. Novel plasmonic hot carrier devices and architectures continue to be demonstrated, but the complexity of the underlying processes make a complete microscopic understanding of all the mechanisms and design considerations for such devices extremely challenging.Here,we review the theoretical and computational efforts to understand and model plasmonic hot carrier devices.We split the problem into three steps: hot carrier generation, transport and collection, and review theoretical approaches with the appropriate level of detail for each step along with their predictions.We identify the key advances necessary to complete the microscopic mechanistic picture and facilitate the design of the next generation of devices and materials for plasmonic energy conversion.

  3. Towards the use of dynamic growing seasons in a chemical transport model

    Directory of Open Access Journals (Sweden)

    A. Sakalli

    2012-09-01

    Full Text Available Chemical transport models (CTMs, used for the prediction of, for example, nitrogen deposition or air quality changes, require estimates of the growing season of plants for a number of reasons. Typically, the growing seasons are defined in a very simplified way in CTMs, using e.g. fixed dates or simple functions. In order to explore the importance of more realistic growing season estimates, we have developed a new and simple method (the “T5” method for calculating the start of the growing season (SGS of birch (which we use as a surrogate for deciduous trees, suitable for use in CTMs and other modelling systems. We developed the “T5” method from observations, and here we compare with these and other methodologies, and show that with just two parameters “T5” captures well the spatial variation in SGS across Europe.

    We use the EMEP MSC-W chemical transport model to illustrate the importance of improved SGS estimates for ozone and two metrics associated with ozone-damage to vegetation. This study shows that although inclusion of more realistic growing seasons has only small effects on annual average concentrations of pollutants such as ozone, the metrics associated with vegetation-risk from ozone are significantly affected.

    This work demonstrates a strong need to include more realistic treatments of growing seasons in CTMs. The method used here could also be suitable for other types of models which require information on vegetation cover, such as meteorological and regional climate models. In future work, the “T5” and other methods will also be further evaluated for use with agricultural and grassland land-covers, which are important for emissions and deposition of reactive nitrogen compounds.

  4. Towards the use of dynamic growing seasons in a chemical transport model

    Directory of Open Access Journals (Sweden)

    A. Sakalli

    2012-12-01

    Full Text Available Chemical transport models (CTMs, used for the prediction of, for example, nitrogen deposition or air quality changes, require estimates of the growing season of plants for a number of reasons. Typically, the growing seasons are defined in a very simplified way in CTMs, using fixed dates or simple functions. In order to explore the importance of more realistic growing season estimates, we have developed a new and simple method (the T5 method for calculating the start of the growing season (SGS of birch (which we use as a surrogate for deciduous trees, suitable for use in CTMs and other modelling systems. We developed the T5 method from observations, and here we compare with these and other methodologies, and show that with just two parameters T5 captures well the spatial variation in SGS across Europe.

    We use the EMEP MSC-W chemical transport model to illustrate the importance of improved SGS estimates for ozone and two metrics associated with ozone damage to vegetation. This study shows that although inclusion of more realistic growing seasons has only small effects on annual average concentrations of pollutants such as ozone, the metrics associated with vegetation risk from ozone are significantly affected.

    This work demonstrates a strong need to include more realistic treatments of growing seasons in CTMs. The method used here could also be suitable for other types of models that require information on vegetation cover, such as meteorological and regional climate models. In future work, the T5 and other methods will be further evaluated for other forest species, as well as for agricultural and grassland land covers, which are important for emissions and deposition of reactive nitrogen compounds.

  5. Chemical characterization and dynamics of particulate combined amino acids in Pacific surface waters

    Science.gov (United States)

    Tsukasaki, Ayumi; Tanoue, Eiichiro

    2010-01-01

    Particulate organic matter (POM) in surface water plays an essential role in maintaining marine ecosystem and is a complex mixture of living POM (organisms) and non-living POM (detritus). Transformation of organic constituents of organisms to detritus may be the most active part in the decomposition processes of organic matter in marine biogeochemistry. Distribution and chemical fractionation of particulate combined amino acids (PCAAs) in surface waters from Southern Ocean to tropical waters along a transect of 170°W were examined to clarify the transfer processes of organic constituents of organisms to detritus. The observational facts may be summarized as follows. 1) Degradation Index (DI) based on principal component analysis of amino acid composition of bulk PCAAs agreed with the traditional degradation indicators of bulk POM, i.e., PCAAs-carbon (C)/particulate organic carbon (POC), PCAAs-nitrogen (N)/particulate nitrogen (PN) and C/N. 2) PCAAs were distinguished into 3 fractions, i.e., Urea-soluble, Sodium Dodecyl Sulfate (SDS)-soluble and SDS/Urea-insoluble fractions, by means of solubility against reagents frequently used for protein extraction from biological samples. Proportions of PCAAs of the 3 fractions to bulk PCAAs were almost constant, although concentrations of the PCAAs of 3 fractions as well as bulk in seawater varied two orders of magnitude over the transect. 3) There was no significant difference among DI values of the 3 fractions, although molecular mass distributions of the Urea-soluble and SDS-soluble fractions determined by SDS-polyacrylamide gel electrophoresis were different. The results indicated that no one fraction was particularly susceptible to degradation and that there is a common mechanism for transferring and maintaining the similar chemical quality of bulk POM over the transect.

  6. Selective Tuning of a Particular Chemical Reaction on Surfaces through Electrical Resonance: An ab Initio Molecular Dynamics Study.

    Science.gov (United States)

    Yousaf, Masood; Shin, Dongbin; Ruoff, Rodney; Park, Noejung

    2015-12-17

    We used ab initio molecular dynamics (AIMD) to investigate the effect of a monochromatic oscillating electric field in resonance with a particular molecular vibration on surfaces. As a case study, AIMD simulations were carried out for hydroxyl functional groups on graphene. When the frequency of the applied field matches with the C-OH vibration frequency, the amplitude is monotonically amplified, leading to a complete desorption from the surface, overcoming the substantial barrier. This suggests the possibility of activating a particular bond without damaging the remaining surface. We extended this work to the case of the amination of sp(2)-bonded carbon surfaces and discussed the general perspective that, in general, an unfavorable chemical process can be activated by applying an external electric field with an appropriate resonance frequency.

  7. DESIGN OF VISIBLE DIAGNOSTIC BEAMLINE FOR NSLS2 STORAGE RING

    Energy Technology Data Exchange (ETDEWEB)

    Cheng, W.; Fernandes, H.; Hseuh, H.; Kosciuk, B.; Krinsky, S.; Singh, O.

    2011-03-28

    A visible synchrotron light monitor (SLM) beam line has been designed at the NSLS2 storage ring, using the bending magnet radiation. A retractable thin absorber will be placed in front of the first mirror to block the central x-rays. The first mirror will reflect the visible light through a vacuum window. The light is guided by three 6-inch diameter mirrors into the experiment hutch. In this paper, we will describe design work on various optical components in the beamline. The ultra high brightness NSLS-II storage ring is under construction at Brookhaven National Laboratory. It will have 3GeV, 500mA electron beam circulating in the 792m ring, with very low emittance (0.9nm.rad horizontal and 8pm.rad vertical). The ring is composed of 30 DBA cells with 15 fold symmetry. Three damping wigglers will be installed in long straight sections 8, 18 and 28 to lower the emittance. While electrons pass through the bending magnet, synchrotron radiation will be generated covering a wide spectrum. There are other insertion devices in the storage ring which will generate shorter wavelength radiation as well. Synchrotron radiation has been widely used as diagnostic tool to measure the transverse and longitudinal profile. Three synchrotron light beam lines dedicated for diagnostics are under design and construction for the NSLS-II storage ring: two x-ray beam lines (pinhole and CRL) with the source points from Cell 22 BM{_}A (first bending in the DBA cell) and Cell22 three-pole wiggler; the third beam line is using visible part of radiation from Cell 30 BM{_}B (second bending magnet from the cell). Our paper focuses on the design of the visible beam line - SLM.

  8. 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.

  9. CAT Guide and Beamline Directory. A key to APS Collaborative Access Teams

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1999-07-08

    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.

  10. Upgraded ESRF BM29 beamline for SAXS on macromolecules in solution

    Energy Technology Data Exchange (ETDEWEB)

    Pernot, Petra, E-mail: rejma@esrf.fr [ESRF, 6 Jules Horowitz, F-38043 Grenoble (France); Round, Adam [EMBL, 6 Jules Horowitz, F-38042 Grenoble (France); Barrett, Ray; De Maria Antolinos, Alejandro [ESRF, 6 Jules Horowitz, F-38043 Grenoble (France); Gobbo, Alexandre [EMBL, 6 Jules Horowitz, F-38042 Grenoble (France); Gordon, Elspeth [ESRF, 6 Jules Horowitz, F-38043 Grenoble (France); Huet, Julien [EMBL, 6 Jules Horowitz, F-38042 Grenoble (France); Kieffer, Jerôme; Lentini, Mario; Mattenet, Muriel; Morawe, Christian; Mueller-Dieckmann, Christoph; Ohlsson, Staffan; Schmid, Werner; Surr, John; Theveneau, Pascal; Zerrad, Louiza; McSweeney, Sean [ESRF, 6 Jules Horowitz, F-38043 Grenoble (France)

    2013-07-01

    A description of the new ESRF BioSAXS beamline is given. The beamline presented is dedicated to small-angle X-ray scattering of macromolecules in solution operating with a high-throughput sample-changer robot and automated data analysis for quality control and feedback. Small-angle X-ray scattering (SAXS) measurements of proteins in solution are becoming increasingly popular with biochemists and structural biologists owing to the presence of dedicated high-throughput beamlines at synchrotron sources. As part of the ESRF Upgrade program a dedicated instrument for performing SAXS from biological macromolecules in solution (BioSAXS) has been installed at the renovated BM29 location. The optics hutch has been equipped with new optical components of which the two principal elements are a fixed-exit double multilayer monochromator and a 1.1 m-long toroidal mirror. These new dedicated optics give improved beam characteristics (compared with the previous set-up on ID14-3) regarding the energy tunability, flux and focusing at the detector plane leading to reduced parasitic scattering and an extended s-range. User experiments on the beamline have been successfully carried out since June 2012. A description of the new BioSAXS beamline and the set-up characteristics are presented together with examples of obtained data.

  11. New beamline dedicated to solution scattering from biological macromolecules at the ESRF

    Energy Technology Data Exchange (ETDEWEB)

    Pernot, P; Theveneau, P; Giraud, T; Fernandes, R Nogueira; Nurizzo, D; Spruce, D; Surr, J; McSweeney, S [ESRF, BP 220, Grenoble (France); Round, A; Felisaz, F; Foedinger, L; Gobbo, A; Huet, J; Villard, C; Cipriani, F, E-mail: rejma@esrf.f, E-mail: around@embl.f [EMBL Grenoble, BP 181, Grenoble (France)

    2010-10-01

    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.

  12. Application of partially coherent wavefront propagation calculations for design of coherence-preserving synchrotron radiation beamlines

    Science.gov (United States)

    Chubar, Oleg; Chu, Yong S.; Kaznatcheev, Konstantine; Yan, Hanfei

    2011-09-01

    Ultra-low emittance third-generation synchrotron radiation (SR) sources, such as NSLS-II and MAX-IV, will offer excellent opportunities for further development of experimental techniques exploiting X-ray coherence. However, even in these new SR sources, the radiation produced by relativistic electrons (in undulators, wigglers and bending magnets) will remain only partially coherent in the X-ray spectral range. "Extraction" of "coherent portion" of the radiation flux and its transport to sample without loss of coherence must be performed by dedicated SR beamlines, optimized for particular types of experiments. Detailed quantitative prediction of partially coherent X-ray beam properties at propagation through optical elements, which is required for the optimization of such beamlines, can only be obtained from accurate and efficient physical-optics based numerical simulations. Examples of such simulations, made for NSLS-II beamlines, using "Synchrotron Radiation Workshop" (SRW) computer code, are presented. Special attention is paid to the numerical analysis of the basic properties of partially coherent undulator radiation beam and its distinctions from the Gaussian beam. Performance characteristics of importance for particular beamlines, such as radiation spot size and flux at sample vs size of secondary source aperture for high-resolution microscopy beamlines, are predicted by the simulations.

  13. 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

  14. 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.

  15. 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

  16. Numerical analysis of partially coherent radiation at soft x-ray beamline.

    Science.gov (United States)

    Meng, Xiangyu; Xue, Chaofan; Yu, Huaina; Wang, Yong; Wu, Yanqing; Tai, Renzhong

    2015-11-16

    A new model for numerical analysis of partially coherent x-ray at synchrotron beamlines is presented. The model is based on statistical optics. Four-dimensional coherence function, Mutual Optical Intensity (MOI), is applied to describe the wavefront of the partially coherent light. The propagation of MOI through optical elements in the beamline is deduced with numerical calculation. The coherence of x-ray through beamlines can be acquired. We applied the model to analyze the coherence in the STXM beamline at SSRF, and got the coherence length of the beam at the endstation. To verify the theoretical results, the diffraction experiment of a single slit was performed and the diffraction pattern was simulated to get the coherence length, (31 ± 3.0) µm × (25 ± 2.1) µm (H × V), which had a good agreement with the theoretical results, (30.7 ± 0.6) µm × (31 ± 5.3) µm (H × V). The model is applicable to analyze the coherence in synchrotron beamlines.

  17. Chemical imaging of molecular changes in a hydrated single cell by dynamic secondary ion mass spectrometry and super-resolution microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Hua, Xin; Szymanski, Craig J.; Wang, Zhaoying; Zhou, Yufan; Ma, Xiang; Yu, Jiachao; Evans, James E.; Orr, Galya; Liu, Songqin; Zhu, Zihua; Yu, Xiao-Ying

    2016-05-15

    Chemical imaging of single cells is important in capturing biological dynamics. Single cell correlative imaging is realized between structured illumination microscopy (SIM) and time-of-flight secondary ion mass spectrometry (ToF-SIMS) using System for Analysis at the Liquid Vacuum Interface (SALVI), a multimodal microreactor. SIM characterized cells and guided subsequent ToF-SIMS analysis. Dynamic ToF-SIMS provided time- and space-resolved cell molecular mapping. Lipid fragments were identified in the hydrated cell membrane. Principal component analysis was used to elucidate chemical component differences among mouse lung cells that uptake zinc oxide nanoparticles. Our results provided submicron chemical spatial mapping for investigations of cell dynamics at the molecular level.

  18. Dynamics of phytoplankton in relation to physico-chemical factors of Almatti reservoir of Bijapur District, Karnataka State.

    Science.gov (United States)

    Hulyal, S B; Kaliwal, B B

    2009-06-01

    The present investigation deals with limnobiotic status of the Almatti reservoir from February, 2003 to January, 2005. The study revealed that there exists a fluctuations of the physical factors viz., rainfall, humidity, air and water temperature, pH and electrical conductivity (EC), and chemical factors viz., dissolved oxygen (DO), free carbon dioxide, total alkalinity, total hardness, calcium, magnesium, chloride, nitrate, phosphate, sulphate, bicarbonate and total dissolved solids (TDS). From the data it was also apparent that correlations between the physico-chemical factors and dynamics of phytoplankton could be seen. The simple correlation coefficient test revealed that the cyanophytes number was positively correlated with DO, nitrate, phosphate and negatively significant with total hardness, total alkalinity, EC, calcium, magnesium, sulphate, bicarbonate and TDS. They are inversely correlated with pH, chloride, rainfall and humidity. Bacillariphyceae are correlated with total alkalinity, bicarbonates, magnesium and TDS, whereas inverse correlation was found with rainfall, humidity, pH and phosphate. Desmids showed positive correlation with nitrates, while it was inversely correlated with chloride, rainfall and humidity. Dinophytes density was positively correlated with total alkalinity, EC, total hardness, calcium, bicarbonate, while it showed inverse correlation with rainfall, humidity and phosphate. However, it is obvious that the absence of significant difference between sampling stations for all these parameters in the Almatti reservoir indicated fairly homogeneous conditions and the water quality is also found to be homogeneous.

  19. Chemically specific multiscale modeling of clay-polymer nanocomposites reveals intercalation dynamics, tactoid self-assembly and emergent materials properties.

    Science.gov (United States)

    Suter, James L; Groen, Derek; Coveney, Peter V

    2015-02-01

    A quantitative description is presented of the dynamical process of polymer intercalation into clay tactoids and the ensuing aggregation of polymer-entangled tactoids into larger structures, obtaining various characteristics of these nanocomposites, including clay-layer spacings, out-of-plane clay-sheet bending energies, X-ray diffractograms, and materials properties. This model of clay-polymer interactions is based on a three-level approach, which uses quantum mechanical and atomistic descriptions to derive a coarse-grained yet chemically specific representation that can resolve processes on hitherto inaccessible length and time scales. The approach is applied to study collections of clay mineral tactoids interacting with two synthetic polymers, poly(ethylene glycol) and poly(vinyl alcohol). The controlled behavior of layered materials in a polymer matrix is centrally important for many engineering and manufacturing applications. This approach opens up a route to computing the properties of complex soft materials based on knowledge of their chemical composition, molecular structure, and processing conditions. PMID:25488829

  20. 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

  1. Plasmonic hot carrier dynamics in solid-state and chemical systems for energy conversion

    Directory of Open Access Journals (Sweden)

    Narang Prineha

    2016-06-01

    Full Text Available Surface plasmons provide a pathway to efficiently absorb and confine light in metallic nanostructures, thereby bridging photonics to the nano scale. The decay of surface plasmons generates energetic ‘hot’ carriers, which can drive chemical reactions or be injected into semiconductors for nano-scale photochemical or photovoltaic energy conversion. Novel plasmonic hot carrier devices and architectures continue to be demonstrated, but the complexity of the underlying processes make a complete microscopic understanding of all the mechanisms and design considerations for such devices extremely challenging.Here,we review the theoretical and computational efforts to understand and model plasmonic hot carrier devices.We split the problem into three steps: hot carrier generation, transport and collection, and review theoretical approaches with the appropriate level of detail for each step along with their predictions.We identify the key advances necessary to complete the microscopic mechanistic picture and facilitate the design of the next generation of devices and materials for plasmonic energy conversion.

  2. 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...

  3. 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

  4. 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.

  5. 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

  6. 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.

  7. Chemical Reactivity Dynamics and Quantum Chaos in Highly Excited Hydrogen Atoms in an External Field: A Quantum Potential Approach

    Directory of Open Access Journals (Sweden)

    B. Maiti

    2002-04-01

    Full Text Available Abstract: Dynamical behavior of chemical reactivity indices like electronegativity, hardness, polarizability, electrophilicity and nucleophilicity indices is studied within a quantum fluid density functional framework for the interactions of a hydrogen atom in its ground electronic state (n = 1 and an excited electronic state (n = 20 with monochromatic and bichromatic laser pulses. Time dependent analogues of various electronic structure principles like the principles of electronegativity equalization, maximum hardness, minimum polarizability and maximum entropy have been found to be operative. Insights into the variation of intensities of the generated higher order harmonics on the color of the external laser field are obtained. The quantum signature of chaos in hydrogen atom has been studied using a quantum theory of motion and quantum fluid dynamics. A hydrogen atom in the electronic ground state (n = 1 and in an excited electronic state ( n = 20 behaves differently when placed in external oscillating monochromatic and bichromatic electric fields. Temporal evolutions of Shannon entropy, quantum Lyapunov exponent and Kolmogorov – Sinai entropy defined in terms of the distance between two initially close Bohmian trajectories for these two cases show marked differences. It appears that a larger uncertainty product and a smaller hardness value signal a chaotic behavior.

  8. 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

  9. Dynamics of pruning waste and spent horse litter co-composting as determined by chemical parameters.

    Science.gov (United States)

    Benito, Marta; Masaguer, Alberto; Moliner, Ana; Hontoria, Chiquinquirá; Almorox, Javier

    2009-01-01

    Co-composting of pruning waste and horse manure was monitored by different parameters. A windrow composting pile, having the dimensions 2.5m (height) x 30m (length) was established. The maturation of pruning waste and horse manure compost was accompanied by a decline in NH(4)(+)-N concentration, water soluble C and an increase in NO(3)(-)-N content. Organic matter (OM) content during composting followed a first-order kinetic equation. This result was in agreement with the microbiological activity measured by the CO(2) respiration during the process. The correlation at a high level of probability found between the OM loss and CO(2) evolution showed that both parameters could be used to indicate the degree of OM degradation that is the maturity and stability phases of the compost studied. Humification parameters data from the organic matter fractionation did not show a clear tendency during the composting time, suggesting that these parameters are not suitable for evaluating the dynamics of the process.

  10. The structure, dynamics, and chemical composition of noneruptive plumes from Mount St. Helens, 1980-1988

    Science.gov (United States)

    McGee, K.A.

    1992-01-01

    From May 1980 to September 1988, more than 1000 fixed-wing aircraft flights were made with a correlation spectrometer to measure the sulfur dioxide flux from Mount St. Helens volcano. These flights also provided valuable data on the structure and dynamics of noneruptive plumes emanating from Mount St. Helens. During 1980 and part of 1981, an infrared spectrometer was also used to measure carbon dioxide emission rates. At distances up to 25 km from Mount St. Helens, plume widths can range up to 20 km or more, with width/thickness ratios from 3 to about 30. Maximum sulfur dioxide concentrations in these plumes depend on wind speed and are typically under 5 ppm and usually 1 ppm or less. Close examination of the plume data reveals that the characteristics of quiescent plumes from Mount St. Helens are strongly affected by certain meteorological conditions such as thermal and wind stratification in the troposphere, as well as by the topography of the volcano. ?? 1992.

  11. 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.

  12. 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.

  13. On the chemical dynamics of extracellular polysaccharides in the high Arctic surface microlayer

    Directory of Open Access Journals (Sweden)

    Q. Gao

    2012-01-01

    Full Text Available The surface microlayer (SML represents a unique system of which the physicochemical characteristics may differ from those of the underlying subsurface seawater (SSW. Within the Arctic pack ice area, the SML has been characterized as enriched in small colloids of biological origin, resulting from extracellular polymeric secretions (EPS. During the Arctic Summer Cloud-Ocean Study (ASCOS in August 2008, particulate and dissolved organic matter (POM, DOM samples were collected and chemically characterized from the SML and the corresponding SSW at an open lead centered at 87.5° N and 5° E. Total organic carbon was persistently enriched in the SML with a mean enrichment factor (EF of 1.45 ± 0.41, whereas sporadic depletions of dissolved carbohydrates and amino acids were observed. Monosaccharide compositional analysis reveals that EPS in the Arctic lead was formed mainly of distinctive heteropolysaccharides, enriched in xylose, fucose and glucose. The mean concentrations of total hydrolysable neutral sugars in SSW were 94.9 ± 37.5 nM in high molecular weight (HMW DOM and 64.4 ± 14.5 nM in POM. The enrichment of polysaccharides in the SML appeared to be a common feature, with EFs ranging from 1.7 to 7.0 for particulate polysaccharides and 3.5 to 12.1 for polysaccharides in the HMW DOM fraction. A calculated monosaccharide yield suggests that polymers in the HMW DOM fraction were scavenged, without substantial degradation, into the SML. Bubble scavenging experiments showed that newly aggregated particles could be formed abiotically by coagulation of low molecular weight nanometer-sized gels. Experimentally-generated aerosol particles were enriched in polysaccharides by factors of 22–70, relative to the source seawater. We propose that bubble scavenging of surface-active polysaccharides was one of the possible mechanisms for the enrichment of polysaccharides in the SML.

  14. 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

  15. Effect of horizontal fast electron beam position feedback on the performance of ESRF beamlines

    CERN Document Server

    Pascarelli, S

    2001-01-01

    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. Light flux density threshold at which protein denaturation is induced by synchrotron radiation circular dichroism beamlines.

    Science.gov (United States)

    Miles, A J; Janes, Robert W; Brown, A; Clarke, D T; Sutherland, J C; Tao, Y; Wallace, B A; Hoffmann, S V

    2008-07-01

    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.

  17. 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

  18. 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.

  19. 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.

  20. 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

  1. Investigating industrial processes at the future microSAXS/WAXS beamline at PETRA III

    Energy Technology Data Exchange (ETDEWEB)

    Roth, Stephan V.; Buffet, Adeline; Doehrmann, Ralph; Franz, Hermann; Gehrke, Rainer; Graafsma, Heinz; Groegor, Patrick; Hahn, Ulrich; Lohmann, Michael; Roehlsberger, Ralf; Schulte-Schrepping, Horst; Weckert, Edgar [HASYLAB, DESY, Hamburg (Germany)

    2009-07-01

    Micro- and nanofocused x-ray beams combined with small- and wide-angle x-ray scattering (SAXS/WAXS) are powerful tools to investigate nanocomposite and hierarchical materials on multiple length scales. In 2009, the microfocusSAXS/WAXS beamline P03 will become operational at PETRA III. This beamline combines high resolution in both real and reciprocal space with beam sizes ranging from 40{mu}m to 100nm. The low divergence offered by the high-{beta}-undulator allows for installing ultraSAXS geometries in combination with such small beams. We present the detailed layout of the {mu}SAXS/WAXS beamline. Strong emphasis is put on the future improvements of the various experimental IN-SITU scanning techniques, such as nano- and microbeam GISAXS and micro/nanoSAXS tomography as well as its possible combinations with high-througput and industrial processing methods for thin film technology and fluidics.

  2. 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

  3. 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)

  4. 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

  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. Microbial population dynamics in an anaerobic CSTR treating a chemical synthesis-based pharmaceutical wastewater.

    Science.gov (United States)

    Oz, Nilgun Ayman; Ince, Orhan; Ince, Bahar Kasapgil; Akarsubasi, Alper Tunga; Eyice, Ozge

    2003-01-01

    Effects of a chemical synthesis based pharmaceutical wastewater on performance of an anaerobic completely stirred tank reactor (CSTR), activity of acetoclastic methanogens and microbial composition were evaluated under various influent compositions. Initially, the CSTR was fed with glucose up to an organic loading rate (OLR) of 6 kg COD/m3 x d corresponding to an F/M ratio of 0.43 with a hydraulic retention time (HRT) of 2.5 days. A COD removal efficiency of 92% and a methane yield of 0.32 m3 CH4/kg COD(removed) were achieved whilst specific methanogenic activity (SMA) was found to be 336mL CH4/gTVS x d. After the CSTR was fed with pre-aerated wastewater diluted by glucose in different dilution ratios of 10% (w/v), 30% (w/v), 70% (w/v), and 100% (w/v) pre-aerated wastewater, gradual decreases in COD removal efficiency to 71%, methane yield to 0.28 m3CH4/kg COD(removed) and SMA to 166 mL CH4/gTVS d occurred whilst volatile fatty acid concentration reached to 1474 mg/L. After the raw wastewater diluted with the pre-aerated wastewater was fed into the CSTR in increasing ratios of 10% (w/v), 30% (w/v), and 60% (w/v), there was a proportional deterioration in performance in terms of COD removal efficiency, methane yield and acetoclastic methanogenic activity. Epifluorescence microscopy of the seed sludge revealed that Methanococcus-like species, short, and medium rods were found to be equally dominant. The short and medium rod species remained equally dominant groups in the CSTR throughout the feeding regime whilst Methanococcus-like species and long rods were found to be in insignificant numbers at the end of the study. Changes in archael diversity were determined using molecular analyses such as polymerase chain reaction (PCR), and denaturent gradient gel electrophoresis (DGGE). Results showed that overall archeal diversity did not change much whereas changes in composition of eubacterial population occurred.

  7. On the chemical dynamics of extracellular polysaccharides in the high Arctic surface microlayer

    Directory of Open Access Journals (Sweden)

    Q. Gao

    2012-07-01

    Full Text Available The surface microlayer (SML represents a unique system of which the physicochemical characteristics may differ from those of the underlying subsurface seawater (SSW. Within the Arctic pack ice area, the SML has been characterized as enriched in small colloids of biological origin, resulting from extracellular polymeric secretions (EPS. During the Arctic Summer Cloud Ocean Study (ASCOS in August 2008, particulate organic matter (POM, with size range > 0.22 μm and dissolved organic matter (DOM, < 0.22 μm, obtained after filtration samples were collected and chemically characterized from the SML and the corresponding SSW at an open lead centered at 87.5° N and 5° E. Total organic carbon was persistently enriched in the SML with a mean enrichment factor (EF of 1.45 ± 0.41, whereas sporadic depletions of dissolved carbohydrates and amino acids were observed. Monosaccharide compositional analysis reveals that EPS in the Arctic lead was formed mainly of distinctive heteropolysaccharides, enriched in xylose, fucose and glucose. The mean concentrations of total hydrolysable neutral sugars in SSW were 94.9 ± 37.5 nM in high molecular weight (HMW DOM (> 5 kDa and 64.4 ± 14.5 nM in POM. The enrichment of polysaccharides in the SML appeared to be a common feature, with EFs ranging from 1.7 to 7.0 for particulate polysaccharides and 3.5 to 12.1 for polysaccharides in the HMW DOM fraction. A calculated monosaccharide yield suggests that polymers in the HMW DOM fraction were scavenged, without substantial degradation, into the SML. Bubble scavenging experiments showed that newly aggregated particles could be formed abiotically by coagulation of low molecular weight nanometer-sized gels. Aerosol particles, artificially generated by bubbling experiments, were enriched in polysaccharides by factors of 22–70, relative to the source seawater. We propose that bubble scavenging of surface-active polysaccharides could be one of the possible mechanisms for the

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. New developments in high pressure x-ray spectroscopy beamline at High Pressure Collaborative Access Team

    International Nuclear Information System (INIS)

    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

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. Plant-symbiotic fungi as chemical engineers: multi-genome analysis of the clavicipitaceae reveals dynamics of alkaloid loci.

    Directory of Open Access Journals (Sweden)

    Christopher L Schardl

    Full Text Available The fungal family Clavicipitaceae includes plant symbionts and parasites that produce several psychoactive and bioprotective alkaloids. The family includes grass symbionts in the epichloae clade (Epichloë and Neotyphodium species, which are extraordinarily diverse both in their host interactions and in their alkaloid profiles. Epichloae produce alkaloids of four distinct classes, all of which deter insects, and some-including the infamous ergot alkaloids-have potent effects on mammals. The exceptional chemotypic diversity of the epichloae may relate to their broad range of host interactions, whereby some are pathogenic and contagious, others are mutualistic and vertically transmitted (seed-borne, and still others vary in pathogenic or mutualistic behavior. We profiled the alkaloids and sequenced the genomes of 10 epichloae, three ergot fungi (Claviceps species, a morning-glory symbiont (Periglandula ipomoeae, and a bamboo pathogen (Aciculosporium take, and compared the gene clusters for four classes of alkaloids. Results indicated a strong tendency for alkaloid loci to have conserved cores that specify the skeleton structures and peripheral genes that determine chemical variations that are known to affect their pharmacological specificities. Generally, gene locations in cluster peripheries positioned them near to transposon-derived, AT-rich repeat blocks, which were probably involved in gene losses, duplications, and neofunctionalizations. The alkaloid loci in the epichloae had unusual structures riddled with large, complex, and dynamic repeat blocks. This feature was not reflective of overall differences in repeat contents in the genomes, nor was it characteristic of most other specialized metabolism loci. The organization and dynamics of alkaloid loci and abundant repeat blocks in the epichloae suggested that these fungi are under selection for alkaloid diversification. We suggest that such selection is related to the variable life histories

  19. A combined quantum chemical/molecular dynamics study of X-ray photoelectron spectra of polyvinyl alcohol using oligomer models

    Energy Technology Data Exchange (ETDEWEB)

    Ehlert, Christopher [Bundesanstalt für Materialforschung und -prüfung, Unter den Eichen 87, D-12203 Berlin (Germany); Universität Potsdam, Institut für Chemie, Karl-Liebknecht-Straße 24-25, D-14476 Potsdam (Germany); Kröner, Dominik [Universität Potsdam, Institut für Chemie, Karl-Liebknecht-Straße 24-25, D-14476 Potsdam (Germany); Saalfrank, Peter, E-mail: Peter.Saalfrank@uni-potsdam.de [Universität Potsdam, Institut für Chemie, Karl-Liebknecht-Straße 24-25, D-14476 Potsdam (Germany)

    2015-02-15

    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.

  20. Application of computational fluid dynamics to regional dosimetry of inhaled chemicals in the upper respiratory tract of the rat.

    Science.gov (United States)

    Kimbell, J S; Gross, E A; Joyner, D R; Godo, M N; Morgan, K T

    1993-08-01

    For certain inhaled air pollutants, such as reactive, water soluble gases, the distribution of nasal lesions observed in F344 rats may be closely related to regional gas uptake patterns in the nose. These uptake patterns can be influenced by the currents of air flowing through the upper respiratory tract during the breathing cycle. Since data on respiratory tract lesions in F344 rats are extrapolated to humans to make predictions of risk to human health, a better understanding of the factors affecting these responses is needed. To assess potential effects of nasal airflow on lesion location and severity, a methodology was developed for creation of computer simulations of steady-state airflow and gas transport using a three-dimensional finite element grid reconstructed from serial step-sections of the nasal passages of a male F344 rat. Simulations on a supercomputer used the computational fluid dynamics package FIDAP (FDI, Evanston, IL). Distinct streams of bulk flow evident in the simulations matched inspiratory streams reported for the F344 rat. Moreover, simulated regional flow velocities matched measured velocities in concurrent laboratory experiments with a hollow nasal mold. Computer-predicted flows were used in simulations of gas transport to nasal passage walls, with formaldehyde as a test case. Results from the uptake simulations were compared with the reported distribution of formaldehyde-induced nasal lesions observed in the F344 rat, and indicated that airflow-driven uptake patterns probably play an important role in determining the location of certain nasal lesions induced by formaldehyde. This work demonstrated the feasibility of applying computational fluid dynamics to airflow-driven dosimetry of inhaled chemicals in the upper respiratory tract.

  1. A Molecular Dynamics Investigation of the Physical-Chemical Properties of Calicivirus Capsid Protein Adsorption to Fomites

    Science.gov (United States)

    Peeler, David; Matysiak, Silvina

    2013-03-01

    Any inanimate object with an exposed surface bears the possibility of hosting a virus and may therefore be labeled a fomite. This research hopes to distinguish which chemical-physical differences in fomite surface and virus capsid protein characteristics cause variations in virus adsorption through an alignment of in silico molecular dynamics simulations with in vitro measurements. The impact of surface chemistry on the adsorption of the human norovirus (HNV)-surrogate calicivirus capsid protein 2MS2 has been simulated for monomer and trimer structures and is reported in terms of protein-self assembled monolayer (SAM) binding free energy. The coarse-grained MARTINI forcefield was used to maximize spatial and temporal resolution while minimizing computational load. Future work will investigate the FCVF5 and SMSVS4 calicivirus trimers and will extend beyond hydrophobic and hydrophilic SAM surface chemistry to charged SAM surfaces in varying ionic concentrations. These results will be confirmed by quartz crystal microbalance experiments conducted by Dr. Wigginton at the University of Michigan. This should provide a novel method for predicting the transferability of viruses that cannot be studied in vitro such as dangerous foodborne and nosocomially-acquired viruses like HNV.

  2. 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.

  3. CERN’s 2016 Beamline for Schools competition starts on 17 November

    CERN Multimedia

    2015-01-01

    Spread the word: CERN is offering high-school students from around the world the chance to create and perform a scientific experiment on a CERN accelerator beamline. What better way to learn about physics?    (Video: Noemi Caraban​/CERN ) Now in its third year, the Beamline for Schools competition is open to teams of at least five students aged 16 and with at least one adult supervisor or “coach”. Students can find out about the beamline and facilities via http://cern.ch/bl4s, then think of a simple, creative experiment. They can register their team from 17 November to start receiving e-mail updates. They then submit a written proposal and a short video by 31 March 2016. The winners will be announced in June and will come to CERN, preferably in September 2016. Previous winners have tested webcams and classroom-grown crystals at the beamline, others have studied how particles decay and investigated high-energy gamma rays. All participants will receive...

  4. Protein crystallography beamline (PX-BL21) at Indus-2 synchrotron.

    Science.gov (United States)

    Kumar, Ashwani; Ghosh, Biplab; Poswal, H K; Pandey, K K; Hosur, M V; Dwivedi, Abhilash; Makde, Ravindra D; Sharma, Surinder M

    2016-03-01

    The protein crystallography beamline (PX-BL21), installed at the 1.5 T bending-magnet port at the Indian synchrotron (Indus-2), is now available to users. The beamline can be used for X-ray diffraction measurements on a single crystal of macromolecules such as proteins, nucleic acids and their complexes. PX-BL21 has a working energy range of 5-20 keV for accessing the absorption edges of heavy elements commonly used for phasing. A double-crystal monochromator [Si(111) and Si(220)] and a pair of rhodium-coated X-ray mirrors are used for beam monochromatization and manipulation, respectively. This beamline is equipped with a single-axis goniometer, Rayonix MX225 CCD detector, fluorescence detector, cryogenic sample cooler and automated sample changer. Additional user facilities include a workstation for on-site data processing and a biochemistry laboratory for sample preparation. In this article the beamline, other facilities and some recent scientific results are briefly described. PMID:26917153

  5. The multi-purpose hard X-ray beamline BL10 at the DELTA storage ring.

    Science.gov (United States)

    Lützenkirchen-Hecht, D; Wagner, R; Szillat, S; Hüsecken, A K; Istomin, K; Pietsch, U; Frahm, Ronald

    2014-07-01

    The layout and the characteristics of the hard X-ray beamline BL10 at the superconducting asymmetric wiggler at the 1.5 GeV Dortmund Electron Accelerator DELTA are described. This beamline is equipped with a Si(111) channel-cut monochromator and is dedicated to X-ray studies in the spectral range from ∼4 keV to ∼16 keV photon energy. There are two different endstations available. While X-ray absorption studies in different detection modes (transmission, fluorescence, reflectivity) can be performed on a designated table, a six-axis kappa diffractometer is installed for X-ray scattering and reflectivity experiments. Different detector set-ups are integrated into the beamline control software, i.e. gas-filled ionization chambers, different photodiodes, as well as a Pilatus 2D-detector are permanently available. The performance of the beamline is illustrated by high-quality X-ray absorption spectra from several reference compounds. First applications include temperature-dependent EXAFS experiments from liquid-nitrogen temperature in a bath cryostat up to ∼660 K by using a dedicated furnace. Besides transmission measurements, fluorescence detection for dilute sample systems as well as surface-sensitive reflection-mode experiments are presented.

  6. Hard X-ray photoelectron spectroscopy on the GALAXIES beamline at the SOLEIL synchrotron

    Energy Technology Data Exchange (ETDEWEB)

    Céolin, D.; Ablett, J.M.; Prieur, D.; Moreno, T. [Synchrotron SOLEIL, l’Orme des Merisiers, Saint-Aubin, FR-91192 Gif-sur-Yvette Cedex (France); Rueff, J.-P. [Synchrotron SOLEIL, l’Orme des Merisiers, Saint-Aubin, FR-91192 Gif-sur-Yvette Cedex (France); Laboratoire de Chimie Physique-Matière et Rayonnement, Université Pierre et Marie Curie and CNRS UMR7614, FR-75231 Paris Cedex 05 (France); Marchenko, T.; Journel, L.; Guillemin, R.; Pilette, B.; Marin, T. [Laboratoire de Chimie Physique-Matière et Rayonnement, Université Pierre et Marie Curie and CNRS UMR7614, FR-75231 Paris Cedex 05 (France); Simon, M., E-mail: marc.simon@upmc.fr [Synchrotron SOLEIL, l’Orme des Merisiers, Saint-Aubin, FR-91192 Gif-sur-Yvette Cedex (France); Laboratoire de Chimie Physique-Matière et Rayonnement, Université Pierre et Marie Curie and CNRS UMR7614, FR-75231 Paris Cedex 05 (France)

    2013-10-15

    Highlights: ► We developed a new HAXPES endstation at the French synchrotron facility SOLEIL. ► The setup is operational for both solid state and gas phase experiments. ► Beamline performances allow working in the Auger Raman conditions. ► Beamline flux compensates for ionization cross section decrease at high photon energy. ► Spectrometer compensates for ionization cross section decrease at high photon energy. -- Abstract: We report on the newly operational HAXPES endstation located on the GALAXIES beamline of the SOLEIL French synchrotron facility. The photon energy provided by the beamline covers the 2.4–12 keV range, and electrons of kinetic energy up to 12 keV can be analyzed. The HAXPES station is comprised of a UHV analysis chamber designed for investigating both solid samples and gases for the first time at high kinetic energy, and a fully equipped preparation chamber. We present the first results of X-ray photoemission and photoabsorption collected with this setup.

  7. EPR spectrometer installed in a soft X-ray beamline at SPring-8 for biophysical studies

    Energy Technology Data Exchange (ETDEWEB)

    Yokoya, Akinari E-mail: yokoya@spring8.or.jp; Akamatsu, Ken

    2001-07-21

    We have developed an Electron paramagnetic resonance (EPR) system combined with a synchrotron beamline (Synchrotron Light Excited Electron Paramagnetic Resonance Spectrometer (SLEEPRS)) to detect radicals in biomolecules caused by irradiating with soft X-rays below 2 keV. SLEEPRS was installed in a soft X-ray undulator beamline equipped with a grazing incidence grating monochromator (BL23SU, SPring-8). The cavity of the X-band microwave was set in a high vacuum chamber connected with the beamline transport channel. The sample temperature was controlled from 10 to 300 K by a closed-cycle cryogenic system during the soft X-ray irradiation and the EPR measurements. Typical EPR signals of a deaminated alanine radical from L-{alpha}-alanine were observed by irradiating 1.5 keV soft X-rays. The calculated absorbed dose shows that a dose of the same order or less gives the same EPR signal intensity as that generated by a conventional 100 kVp X-ray source. Thus the combination of an EPR spectrometer and synchrotron soft X-ray beamline may open a way for investigating the radical processes involved in biomolecular damages induced by a selective K-photoabsorption of a specific atom.

  8. EPR spectrometer installed in a soft X-ray beamline at SPring-8 for biophysical studies

    International Nuclear Information System (INIS)

    We have developed an Electron paramagnetic resonance (EPR) system combined with a synchrotron beamline (Synchrotron Light Excited Electron Paramagnetic Resonance Spectrometer (SLEEPRS)) to detect radicals in biomolecules caused by irradiating with soft X-rays below 2 keV. SLEEPRS was installed in a soft X-ray undulator beamline equipped with a grazing incidence grating monochromator (BL23SU, SPring-8). The cavity of the X-band microwave was set in a high vacuum chamber connected with the beamline transport channel. The sample temperature was controlled from 10 to 300 K by a closed-cycle cryogenic system during the soft X-ray irradiation and the EPR measurements. Typical EPR signals of a deaminated alanine radical from L-α-alanine were observed by irradiating 1.5 keV soft X-rays. The calculated absorbed dose shows that a dose of the same order or less gives the same EPR signal intensity as that generated by a conventional 100 kVp X-ray source. Thus the combination of an EPR spectrometer and synchrotron soft X-ray beamline may open a way for investigating the radical processes involved in biomolecular damages induced by a selective K-photoabsorption of a specific atom

  9. Characterization of the high-energy neutron beam of the PRISMA beamline using a diamond detector

    Science.gov (United States)

    Cazzaniga, C.; Frost, C. D.; Minniti, T.; Schooneveld, E.; Perelli Cippo, E.; Tardocchi, M.; Rebai, M.; Gorini, G.

    2016-07-01

    The high-energy neutron component (En > 10 MeV) of the neutron spectrum of PRISMA, a beam-line at the ISIS spallation source, has been characterized for the first time. Neutron measurements using a Single-crystal Diamond Detector at a short-pulse source are obtained by a combination of pulse height and time of flight analysis. An XY scan provides a 2D map of the high-energy neutron beam which has a diameter of about 40 mm. The high neutron flux, that has been found to be (3.8 ± 0.7) · 105 cm-2s-1 for En > 10 MeV in the centre, opens up for a possible application of the beam-line as a high-energy neutron irradiation position. Results are of interest for the development of the ChipIR beam-line, which will feature an atmospheric-like neutron spectrum for chip irradiation experiment. Furthermore, these results demonstrate that diamond detectors can be used at spallation sources to investigate the transport of high-energy neutrons down instruments which is of interest in general to designers as high-energy neutrons are a source of background in thermal beamlines.

  10. X-ray absorption spectroscopy investigations on radioactive matter using MARS beamline at SOLEIL synchrotron

    Energy Technology Data Exchange (ETDEWEB)

    Llorens, Isabelle; Solari, Pier Lorenzo; Sitaud, Bruno [Synchrotron SOLEIL - l' Orme des Merisiers Saint Aubin, Gif-sur-Yvette (France); and others

    2014-07-01

    The MARS beamline at the SOLEIL synchrotron is dedicated to the characterization of radioactive material samples. One great advantage of the beamline is the possibility to characterize about 380 radionuclides by different X-ray techniques in the same place. This facility is unique in Europe. A wide energy range from around 3.5 keV to 36 keV K-edges from K to Cs, and L3 edges from Cd to Am and beyond can be used. The MARS beamline is optimized for X-ray absorption spectroscopy techniques (XANES/EXAFS), powder diffraction (XRD) but X-ray fluorescence (XRF) analysis, High Energy Resolution Fluorescence Detected-XAS (HERFD-XAS), X-ray Emission (XES) and μ-XAS/XRD are also possible. A description of the beamline as well as its performances are given in a first part. Then some scientific examples of XAS studies from users are presented which cover a wide variety of topics in radiochemistry and nuclear materials.

  11. Rossendorf Beamline at ESRF (ROBL-CRG). Bi-annual report 2009/2010

    Energy Technology Data Exchange (ETDEWEB)

    Scheinost, Andreas C.; Baehtz, Carsten (eds.)

    2011-07-01

    The Rossendorf Beamline (ROBL) - located at BM20 of the European Synchrotron Radiation Facility (ESRF) in Grenoble, France - is in operation since 1998. This 7th report covers the period from January 2009 to December 2010. In these two years, 67 peer- reviewed papers have been published based on experiments done at the beamline, more than in any biannual period before. Six highlight reports have been selected for this report to demonstrate the scientific strength and diversity of the experiments performed on the two end-stations of the beamline, dedicated to Radiochemistry (RCH) and Materials Research (MRH). The beamtime was more heavily overbooked than ever before, with an acceptance rate of only 25% experiments. We would like to thank our external proposal review members, Prof. Andre Maes (KU Leuven, Belgium), Prof. Laurent Charlet (UJF Grenoble, France), Dr. Andreas Leinweber (MPI Metallforschung, Stuttgart, Germany), Prof. David Rafaja (TU Bergakademie Freiberg, Germany), Prof. Dirk Meyer (TU Dresden, Germany), who evaluated the inhouse proposals in a thorough manner, thereby ensuring that beamtime was distributed according to scientific merit. The period was not only characterized by very successful science, but also by intense work on the optics upgrade. In spring 2009, a workshop was held at ROBL, assembling beamline experts from German, Spanish and Swiss synchrotrons, to evaluate the best setup for the new optics. These suggestions was used to prepare the call for tender published in July 2009. From the tender acceptance in November 2009 on, a series of design review meetings and factory acceptance tests followed. Already in July 2010, the first piece of equipment was delivered, the new double-crystal, double-multilayer monochromator. The disassembly of the old optics components started end of July, 2011, followed by the installation of the new components. As of December 2011, the new optics have seen the first test beam and thorough hot commissioning will

  12. Rossendorf Beamline at ESRF (ROBL-CRG). Bi-annual report 2009/2010

    International Nuclear Information System (INIS)

    The Rossendorf Beamline (ROBL) - located at BM20 of the European Synchrotron Radiation Facility (ESRF) in Grenoble, France - is in operation since 1998. This 7th report covers the period from January 2009 to December 2010. In these two years, 67 peer- reviewed papers have been published based on experiments done at the beamline, more than in any biannual period before. Six highlight reports have been selected for this report to demonstrate the scientific strength and diversity of the experiments performed on the two end-stations of the beamline, dedicated to Radiochemistry (RCH) and Materials Research (MRH). The beamtime was more heavily overbooked than ever before, with an acceptance rate of only 25% experiments. We would like to thank our external proposal review members, Prof. Andre Maes (KU Leuven, Belgium), Prof. Laurent Charlet (UJF Grenoble, France), Dr. Andreas Leinweber (MPI Metallforschung, Stuttgart, Germany), Prof. David Rafaja (TU Bergakademie Freiberg, Germany), Prof. Dirk Meyer (TU Dresden, Germany), who evaluated the inhouse proposals in a thorough manner, thereby ensuring that beamtime was distributed according to scientific merit. The period was not only characterized by very successful science, but also by intense work on the optics upgrade. In spring 2009, a workshop was held at ROBL, assembling beamline experts from German, Spanish and Swiss synchrotrons, to evaluate the best setup for the new optics. These suggestions was used to prepare the call for tender published in July 2009. From the tender acceptance in November 2009 on, a series of design review meetings and factory acceptance tests followed. Already in July 2010, the first piece of equipment was delivered, the new double-crystal, double-multilayer monochromator. The disassembly of the old optics components started end of July, 2011, followed by the installation of the new components. As of December 2011, the new optics have seen the first test beam and thorough hot commissioning will

  13. Development of a soft x-ray ptychography beamline at SSRL and its application in the study of energy storage materials

    Science.gov (United States)

    Wise, Anna M.; Ohldag, Hendrik; Chueh, William; Turner, Joshua; Toney, Michael F.; Nelson Weker, Johanna

    2015-09-01

    Ptychography is an emerging high resolution coherent imaging technique which can improve the resolution of current scanning transmission X-ray microscopy systems by over ten-fold. Development of this capability is underway at Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, to establish sub-5 nm resolution ptychographic imaging with spatially resolved near-edge X-ray absorption fine structure spectroscopy. This is being achieved via an upgrade of the current soft X-ray scanning transmission X-ray microscope at beamline 13-1, involving the installation of an area detector and an interferometer system for high precision sample motor control. The undulator source on beamline 13-1 provides the spatially and temporally coherent X-ray beam required for ptychographic imaging in the energy range 500 - 1200 eV. This energy range allows access to the oxygen chemistry and the valence states of 3d transition metals found in energy storage materials, making soft x-ray ptychography a particularly powerful tool to study the chemical states and structure of battery materials at relevant length scales. The implementation of ptychographic imaging can therefore provide a wealth of additional information on battery operation and failure. Here we describe the development of this ptychography capability, along with its application to the study of energy storage materials.

  14. Construction Status of the Beamline for Radio-Isotope Production in the Korea Multi-purpose Accelerator Complex

    Energy Technology Data Exchange (ETDEWEB)

    Chung, B. H.; Yoon, S. P.; Seol, K. T.; Kim, H. S.; Kwon, H. J.; Cho, Y. S. [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2015-10-15

    The 100-MeV beamline consist of 5 target room, a TR 103 as one of these is operating beamline, and a TR 101 as the other beamline is under construction as shown in Fig. 1. The TR 101 as beamline target room will be used for the high value-added medical isotope production and increased utilization of the proton accelerator. The optical system of the beamline consisted of dipole and quadrupole, and it included beam position monitor (BPM) and current transformer (CT) for beam diagnostics. The beamline was inserted into the carbon block and the aluminum collimator, the end of pipe as beam window was used for the aluminum to reduce the radioactive of materials. The target transfer equipment is being installed for RI production. The RI Beamline was aligned using the laser tracker, and vacuum leak was not detected by the helium leak detector. This facility is expected to the high value-added medical isotope production and increased utilization of the proton accelerator.

  15. 7-GeV advanced photon source beamline initiative: Conceptual design report

    International Nuclear Information System (INIS)

    The DOE is building a new generation 6-7 GeV Synchrotron Radiation Source known as the Advanced Photon Source (APS) at Argonne National Laboratory. This facility, to be completed in FY 1996, can provide 70 x-ray sources of unprecedented brightness to meet the research needs of virtually all scientific disciplines and numerous technologies. The technological research capability of the APS in the areas of energy, communications and health will enable a new partnership between the DOE and US industry. Current funding for the APS will complete the current phase of construction so that scientists can begin their applications in FY 1996. Comprehensive utilization of the unique properties of APS beams will enable cutting-edge research not currently possible. It is now appropriate to plan to construct additional radiation sources and beamline standard components to meet the excess demands of the APS users. In this APS Beamline Initiative, 2.5-m-long insertion-device x-ray sources will be built on four straight sections of the APS storage ring, and an additional four bending-magnet sources will also be put in use. The front ends for these eight x-ray sources will be built to contain and safeguard access to these bright x-ray beams. In addition, funds will be provided to build standard beamline components to meet scientific and technological research demands of the Collaborative Access Teams. The Conceptual Design Report (CDR) for the APS Beamline Initiative describes the scope of all the above technical and conventional construction and provides a detailed cost and schedule for these activities. The document also describes the preconstruction R ampersand D plans for the Beamline Initiative activities and provides the cost estimates for the required R ampersand D

  16. 7-GeV advanced photon source beamline initiative: Conceptual design report

    Energy Technology Data Exchange (ETDEWEB)

    1993-05-01

    The DOE is building a new generation 6-7 GeV Synchrotron Radiation Source known as the Advanced Photon Source (APS) at Argonne National Laboratory. This facility, to be completed in FY 1996, can provide 70 x-ray sources of unprecedented brightness to meet the research needs of virtually all scientific disciplines and numerous technologies. The technological research capability of the APS in the areas of energy, communications and health will enable a new partnership between the DOE and US industry. Current funding for the APS will complete the current phase of construction so that scientists can begin their applications in FY 1996. Comprehensive utilization of the unique properties of APS beams will enable cutting-edge research not currently possible. It is now appropriate to plan to construct additional radiation sources and beamline standard components to meet the excess demands of the APS users. In this APS Beamline Initiative, 2.5-m-long insertion-device x-ray sources will be built on four straight sections of the APS storage ring, and an additional four bending-magnet sources will also be put in use. The front ends for these eight x-ray sources will be built to contain and safeguard access to these bright x-ray beams. In addition, funds will be provided to build standard beamline components to meet scientific and technological research demands of the Collaborative Access Teams. The Conceptual Design Report (CDR) for the APS Beamline Initiative describes the scope of all the above technical and conventional construction and provides a detailed cost and schedule for these activities. The document also describes the preconstruction R&D plans for the Beamline Initiative activities and provides the cost estimates for the required R&D.

  17. Workshop on cooling of x-ray monochromators on high power beamlines

    International Nuclear Information System (INIS)

    This report is a Workshop on Cooling of X-ray Monochromators on High Power Beamlines held on August 31, 1988 at the Photon Factory during the Third International Conference on Synchrotron Radiation Instrumentation (SRI88). On high power beamlines, especially on insertion device beamlines, heating of crystal monochromators is becoming a serious problem: Researchers observe that the intensity of the X-ray beam on the sample is not proportional to the source intensity because of thermal distortion of the monochromator crystal. This problem will be even more serious on beamlines for the next generation X-ray rings. In the very tight program of the SRI88 conference, only 2 speakers were able to give invited talks closely related to this problem in the session of OPTICAL COMPONENTS FOR HIGH POWER BEAMLINES on Wednesday morning of August 31, 1988. We held this workshop in the afternoon of the same day with the intention of offering further opportunities to exchange information on efforts underway at various laboratories and to discuss ideas how to solve this problem. We also intended that the workshop would be a 'follow-up' to the X-ray optics workshop held at ESRF, Grenoble in September 1987, where the importance of crystal cooling was strongly pointed out. There were 32 participants from 7 countries. 12 people represented their experiences and ideas for reducing thermal distortion of crystal monochromators. Following those presentations, there were discussions on collaborations for solving this important problem. The attendees agreed that exchange of information should be continued by holding such meetings at reasonable intervals. (J.P.N.)

  18. Photostimulated phosphor based image plate detection system for HRVUV beamline at Indus-1 synchrotron radiation source

    Energy Technology Data Exchange (ETDEWEB)

    Haris, K. [Department of Physics, Aligarh Muslim University, Aligarh 202002 (India); Singh, Param Jeet [Atomic and Molecular Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Shastri, Aparna, E-mail: ashastri@barc.gov.in [Atomic and Molecular Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Sunanda, K.; Babita, K.; Rao, S.V.N. Bhaskara [Atomic and Molecular Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Ahmad, Shabbir; Tauheed, A. [Department of Physics, Aligarh Muslim University, Aligarh 202002 (India)

    2014-12-11

    A high resolution vacuum ultraviolet (HRVUV) beamline based on a 6.65 m off-plane Eagle spectrometer is in operation at the Indus-1 synchrotron radiation source, RRCAT, Indore, India. To facilitate position sensitive detection and fast spectral recording, a new BaFBr:Eu{sup 2+} phosphor based image plate (IP) detection system interchangeable with the existing photomultiplier (PMT) scanning system has been installed on this beamline. VUV photoabsorption studies on Xe, O{sub 2}, N{sub 2}O and SO{sub 2} are carried out to evaluate the performance of the IP detection system. An FWHM of ∼0.5 Å is achieved for the Xe atomic line at 1469.6 Å. Reproducibility of spectra is found to be within the experimental resolution. Compared to the PMT scanning system, the IP shows several advantages in terms of sensitivity, recording time and S/N ratio, which are highlighted in the paper. This is the first report of incorporation of an IP detection system in a VUV beamline using synchrotron radiation. Commissioning of the new detection system is expected to greatly enhance the utilization of the HRVUV beamline as a number of spectroscopic experiments which require fast recording times combined with a good signal to noise ratio are now feasible. - Highlights: • Incorporation of an image plate detection system on HRVUV beamline at Indus-1. • Design and fabrication of mounting mechanisms, performance evaluation of new system. • Photoabsorption spectra of Xe, O{sub 2}, SO{sub 2} and N{sub 2}O recorded in the region 1150–2300 Å. • Sensitivity, wavelength coverage, reproducibility and resolution of IP demonstrated. • First report of IP detector for VUV photoabsorption using synchrotron radiation.

  19. A Beamline for High-Pressure Studies at the Advanced Light Source with a Superconducting Bending Magnet as the Source

    OpenAIRE

    Kunz, Martin; MacDowell, Alastair A.; Caldwell, Wendel A.; Cambie, Daniella; Celestre, Richard S.; Domning, Edward E; Duarte, Robert M.; Gleason, Arianna E.; Glossinger, James M.; Kelez, Nicholas; Plate, David W.; Yu, Tony; Zaug, Joeseph M.; Padmore, Howard A.; Jeanloz, Raymond

    2005-01-01

    A new facility for high-pressure diffraction and spectroscopy using diamond anvil high-pressure cells has been built at the Advanced Light Source on Beamline 12.2.2. This beamline benefits from the hard X-radiation generated by a 6 Tesla superconducting bending magnet (superbend). Useful x-ray flux is available between 5 keV and 35 keV. The radiation is transferred from the superbend to the experimental enclosure by the brightness preserving optics of the beamline. These optics are compr...

  20. MASSIF-1: a beamline dedicated to the fully automatic characterization and data collection from crystals of biological macromolecules

    Science.gov (United States)

    Bowler, Matthew W.; Nurizzo, Didier; Barrett, Ray; Beteva, Antonia; Bodin, Marjolaine; Caserotto, Hugo; Delagenière, Solange; Dobias, Fabian; Flot, David; Giraud, Thierry; Guichard, Nicolas; Guijarro, Mattias; Lentini, Mario; Leonard, Gordon A.; McSweeney, Sean; Oskarsson, Marcus; Schmidt, Werner; Snigirev, Anatoli; von Stetten, David; Surr, John; Svensson, Olof; Theveneau, Pascal; Mueller-Dieckmann, Christoph

    2015-01-01

    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. PMID:26524320

  1. Gas delivery system and beamline studies for the test beam facility of the Collider Detector at Fermilab

    International Nuclear Information System (INIS)

    A fixed-target test beam facility has been designed and constructed at the Meson Test (MT) site to support studies of components of the Collider Detector at Fermi National Accelerator Laboratory (CDF). I assisted in the design and constuction of the test beam facility gas delivery system, and I conducted the initial studies to document the ability of the MT beamline to meet the needs of CDF. Analysis of the preliminary performance data on MT beamline components and beam tunes at required particle energies is presented. Preliminary studies show that the MT beamline has the necessary flexibility to satisfy most CDF requirements now

  2. Characterization of thermal distortion effects on beamline optics for EUV interferometry and soft x-ray microscopy

    International Nuclear Information System (INIS)

    This study analyzes synchrotron radiation heat loading effects on optical components of beamline BL12.0 for EUV interferometry and soft x-ray microscopy at the Advanced Light Source (ALS). Newly developed indirect side-cooled beamline optics were considered, and the resulting surface distortion of mirrors and grating indicates that there is no significant degradation of beamline performance in spectral resolution or throughput. Also analyzed are the effects of heat loading on end-station components, such as Fresnel zone plates, transmission gratings, masks and membranes. Experimental results of heat loaded membranes are presented as well in this writing. copyright 1996 American Institute of Physics

  3. Measurement of the polarization for soft x-ray magnetic circular dichroism at the BSRF beamline 4B7B

    CERN Document Server

    Zhi-Ying, Guo; Jing-Tao, Zhu; YI-Dong, Zhao; Lei, Zheng; Cai-Hao, Hong; Kun, Tang; Dong-Liang, Yang; Ming-Qi, Cui

    2012-01-01

    Three ultra-short-period W/B4C multilayers (1.244nm, 1.235nm and 1.034nm) have been fabricated and used for polarization measurement at the 4B7B Beamline of Beijing Synchrotron Radiation Facility (BSRF). By rotating analyzer ellipsometry method, the linear polarization degree of light emerging from this beamline has been measured and the circular polarization evaluated for 700eV-860eV. The first soft x-ray magnetic circular dichroism measurements are carried out at BSRF by positioning the beamline aperture out of the plane of the electron storage ring.

  4. MASSIF-1: a beamline dedicated to the fully automatic characterization and data collection from crystals of biological macromolecules.

    Science.gov (United States)

    Bowler, Matthew W; Nurizzo, Didier; Barrett, Ray; Beteva, Antonia; Bodin, Marjolaine; Caserotto, Hugo; Delagenière, Solange; Dobias, Fabian; Flot, David; Giraud, Thierry; Guichard, Nicolas; Guijarro, Mattias; Lentini, Mario; Leonard, Gordon A; McSweeney, Sean; Oskarsson, Marcus; Schmidt, Werner; Snigirev, Anatoli; von Stetten, David; Surr, John; Svensson, Olof; Theveneau, Pascal; Mueller-Dieckmann, Christoph

    2015-11-01

    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.

  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.

  6. Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20.

    Science.gov (United States)

    Isayev, Olexandr; Gorb, Leonid; Qasim, Mo; Leszczynski, Jerzy

    2008-09-01

    CL-20 (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane or HNIW) is a high-energy nitramine explosive. To improve atomistic understanding of the thermal decomposition of CL-20 gas and solid phases, we performed a series of ab initio molecular dynamics simulations. We found that during unimolecular decomposition, unlike other nitramines (e.g., RDX, HMX), CL-20 has only one distinct initial reaction channelhomolysis of the N-NO2 bond. We did not observe any HONO elimination reaction during unimolecular decomposition, whereas the ring-breaking reaction was followed by NO 2 fission. Therefore, in spite of limited sampling, that provides a mostly qualitative picture, we proposed here a scheme of unimolecular decomposition of CL-20. The averaged product population over all trajectories was estimated at four HCN, two to four NO2, two to four NO, one CO, and one OH molecule per one CL-20 molecule. Our simulations provide a detailed description of the chemical processes in the initial stages of thermal decomposition of condensed CL-20, allowing elucidation of key features of such processes as composition of primary reaction products, reaction timing, and Arrhenius behavior of the system. The primary reactions leading to NO2, NO, N 2O, and N2 occur at very early stages. We also estimated potential activation barriers for the formation of NO2, which essentially determines overall decomposition kinetics and effective rate constants for NO2 and N2. The calculated solid-phase decomposition pathways correlate with available condensed-phase experimental data. PMID:18686996

  7. 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

  8. 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 endash 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 endash 5 keV photon energy range along with the flux, resolution, spot size and stability of the beamline will be discussed. Prospects for future XAMS measurements will also be presented. copyright 1996 American Institute of Physics

  9. The Extreme Conditions Beamline P02.2 and the Extreme Conditions Science Infrastructure at PETRA III.

    Science.gov (United States)

    Liermann, H P; Konôpková, Z; Morgenroth, W; Glazyrin, K; Bednarčik, J; McBride, E E; Petitgirard, S; Delitz, J T; Wendt, M; Bican, Y; Ehnes, A; Schwark, I; Rothkirch, A; Tischer, M; Heuer, J; Schulte-Schrepping, H; Kracht, T; Franz, H

    2015-07-01

    A detailed description is presented of the Extreme Conditions Beamline P02.2 for micro X-ray diffraction studies of matter at simultaneous high pressure and high/low temperatures at PETRA III, in Hamburg, Germany. This includes performance of the X-ray optics and instrumental resolution as well as an overview of the different sample environments available for high-pressure studies in the diamond anvil cell. Particularly emphasized are the high-brilliance and high-energy X-ray diffraction capabilities of the beamline in conjunction with the use of fast area detectors to conduct time-resolved compression studies in the millisecond time regime. Finally, the current capability of the Extreme Conditions Science Infrastructure to support high-pressure research at the Extreme Conditions Beamline and other PETRA III beamlines is described. PMID:26134794

  10. 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

  11. Time-resolved soft X-ray microscopy of magnetic nanostructures at the P04 beamline at PETRA III

    Science.gov (United States)

    Wessels, P.; Ewald, J.; Wieland, M.; Nisius, T.; Abbati, G.; Baumbach, S.; Overbuschmann, J.; Vogel, A.; Neumann, A.; Viefhaus, J.; Oepen, H. P.; Meier, G.; Wilhein, T.; Drescher, M.

    2014-04-01

    We present first time-resolved measurements of a new mobile full-field transmission microscope [1] obtained at the soft X-ray beamline P04 at the high brilliance synchrotron radiation source PETRA III. A nanostructured magnetic permalloy (Ni80Fe20) sample can be excited by the magnetic field of a 400 ps full width at half maximum (FWHM) long electric current pulse in a coplanar waveguide. The full-field soft X-ray microscope successively probes the time evolution of the sample magnetization via X-ray magnetic circular dichroism (XMCD) [2] spectromicroscopy in a pump-probe scheme by varying the delay between pump and probe pulses electronically. Static and transient magnetic fields of a permanent magnet and a coil are available in the sample plane to reset the system and to provide external offset fields. The microscope generates a flat-top illumination field of 20 μm diameter by using a grating condenser [3] and the sample plane is directly imaged by a micro zone plate with 60 nm resolution onto a 2D gateable X-ray detector to select the particular bunch in the storage ring that contains the dynamic information. The setup is built into a mobile endstation vacuum system with in-house developed three-axis piezo motorized stages for high accuracy positioning of all microscopy-components inside the chambers.

  12. Jefferson Lab Hall A Beamline Instrumentation and Calibration for GMP experiment

    Science.gov (United States)

    Gautam, Thir Narayan

    2015-10-01

    The nucleon electromagnetic form factors characterize the distributions of electric charge and magnetization current inside the nucleon and thus reflect the internal structure determined by Quantum Chromodynamics. The GMp experiment is a first experiment run in Hall A at Jefferson Lab after the upgrade to double the beam energy with the goal to precisely measure electron-proton elastic cross section in the Q2 range of 7 to 17 GeV2 with an accuracy of better than 2%; several time better than existing data at the highest Q2. In order to achieve this accuracy, a determination of the accumulated beam charge of better than 0.5% is required. The new 12 GeV beamline was commissioned during the spring of 2015, with the main instrumentation consisting of beam charge and position monitors. In this talk, the procedures and the results of the calibrations of these beamline components will be presented.

  13. Recent developments on techniques for differential phase imaging at the medical beamline of ELETTRA

    Science.gov (United States)

    Arfelli, F.; Pelliccia, D.; Cedola, A.; Astolfo, A.; Bukreeva, I.; Cardarelli, P.; Dreossi, D.; Lagomarsino, S.; Longo, R.; Rigon, L.; Sodini, N.; Menk, R. H.

    2013-06-01

    Over the last decade different phase contrast approaches have been exploited at the medical beamline SYRMEP of the synchrotron radiation facility Elettra in Trieste, Italy. In particular special focus has been drawn to analyzer based imaging and the associated imaging theory and processing. Analyzer based Imaging (ABI) and Diffraction Enhanced Imaging (DEI) techniques have been successfully applied in several biomedical applications. Recently it has been suggested to translate the acquired knowledge in this field towards a Thomson Backscattering Source (TBS), which is presently under development at the Frascati National Laboratories of INFN (Istituto Nazionale di Fisica Nucleare) in Rome, Italy. Such source is capable of producing intense and quasi-monochromatic hard X-ray beams. For the technical implementation of biomedical phase imaging at the TBS a grating interferometer for differential phase contrast imaging has been designed and successfully tested at SYRMEP beamline.

  14. A low energy ion beamline for highly charged ions at SpecTrap

    International Nuclear Information System (INIS)

    One of the precision experiments of the HITRAP facility at GSI Darmstadt is SpecTrap, which aims to trap heavy Highly Charged Ions (HCI) in a Penning trap and cool them to cryogenic temperatures. Using laser spectroscopy it is possible to measure their hyperfine structure with an envisaged relative accuracy of the order of 10-7 which will serve as a test of strong-field quantum electrodynamics. This poster presents the current status of the SpecTrap experiment and give an overview of the associated beamline from the Electron Beam Ion Source (EBIS) to the Penning trap. The EBIS can produce HCI up to Xe44+ and the beamline is able to transport these ions with small kinetic energy with a few keV to SpecTrap or other experimental setups. Additionally the methods and first experimental results for detecting, cooling and manipulating the ions inside the trap are shown.

  15. Vertical synchrotron radiation beamline for proximity X-ray lithography: Theoretical analysis

    Science.gov (United States)

    Bukreeva, Inna N.; Kozhevnikov, Igor V.

    1997-02-01

    The general physical principles of operation of the vertical beamline of synchrotron radiation (SR) intended for proximity X-ray lithography are considered. An optical system provides a deflection of the SR beam to the vertical plane, a cutoff of the hard X-rays, a uniform illumination of a wafer, a normal incidence of X-ray beam onto a mask, and a small enough divergency of the radiation. A vertical SR beamline makes it possible to circumvent the expensive development of vertical-plane displacement steppers and to use the conventional horizontal ones, to exclude the scanning of the SR beam across the mask and to reduce the requirements imposed on the accuracy of alignment of a gap between the mask and the wafer.

  16. Flux, irradiance, and transmission calculations for the ALS wiggler beamline 5.0

    International Nuclear Information System (INIS)

    A protein crystallography facility is being constructed for the Advanced Light Source (ALS) wiggler beamline 5.0. The radiation source is a 38 pole, 2.0 T wiggler. Calculations have been performed to determine the source phase space characteristics and the power loading on and transmission of various beamline elements. A set of computer codes have been developed for this purpose. The wiggler horizontal and vertical phase space flux density is calculated by phasex and phasey, respectively. WrFlux calculates the spectral flux density along the principal ray of the optical system. WrPwr calculates the power impinging on a target. If a filter function is specified, the transmitted, or reflected, power is calculated. The theory and operation of the codes will be presented as well as several results of calculations. copyright 1996 American Institute of Physics

  17. Surveying and optical tooling technologies combined to align a skewed beamline at the LAMPF accelerator

    International Nuclear Information System (INIS)

    Optical Tooling evolved from traditional surveying, and both technologies are sometimes used interchangeably in large industrial installations, since the instruments and their specialized adapters and supports complement each other well. A unique marriage of both technologies was accomplished in a novel application at LAMPF, the Los Alamos Meson Physics Facility. LAMPF consists of a linear accelerator with multiple target systems, one of which had to be altered to accommodate a new beamline for a neutrino experiment. The new line was to be installed into a crowded beam tunnel and had to be skewed and tilted in compound angles to avoid existing equipment. In this paper we describe how Optical Tooling was used in conjunction with simple alignment and reference fixtures to set fiducials on the magnets and other mechanical components of the beamline, and how theodolites and sight levels were then adapted to align these components along the calculated skew planes. Design tolerances are compared with measured alignment results

  18. A Superbend X-Ray Microdiffraction Beamline at the Advanced Light Source

    Energy Technology Data Exchange (ETDEWEB)

    Tamura, N.; Kunz, M.; Chen, K.; Celestre, R.S.; MacDowell, A.A.; Warwick, T.

    2009-03-10

    Beamline 12.3.2 at the Advanced Light Source is a newly commissioned beamline dedicated to x-ray microdiffraction. It operates in both monochromatic and polychromatic radiation mode. The facility uses a superconducting bending magnet source to deliver an X-ray spectrum ranging from 5 to 22 keV. The beam is focused down to {approx} 1 um size at the sample position using a pair of elliptically bent Kirkpatrick-Baez mirrors enclosed in a vacuum box. The sample placed on high precision stages can be raster-scanned under the microbeam while a diffraction pattern is taken at each step. The arrays of diffraction patterns are then analyzed to derive distribution maps of phases, strain/stress and/or plastic deformation inside the sample.

  19. SR{mu}CT in materials science at the beamline HARWI II

    Energy Technology Data Exchange (ETDEWEB)

    Herzen, Julia; Beckmann, Felix; Haibel, Astrid; Donath, Tilman; Bayraktar, Funda S.; Riekehr, Stefan; Kocak, Mustafa; Schreyer, Andreas [GKSS Research Centre, Geesthacht (Germany)

    2008-07-01

    The synchrotron radiation based micro tomography is a powerful imaging tool in the wide range of materials science. Compared to laboratory X-ray sources the micro tomography at a synchrotron allows to visualize non-destructively high and low absorbing materials without any beam hardening effect and with a very high density resolution. The beamline HARWI II operated by the GKSS Research Centre in cooperation with Deutsches Elektronen-Synchrotron DESY, Hamburg is designed for materials science experiments using hard X-rays. A fixed-exit monochromator provides a highly intense, monochromatic X-ray beam in the energy range between 15 and 200 keV. This large range of photon energies, the spatial resolution down to 3 {mu}m and the high density resolution are important for microtomographic applications. The advantages of the beamline are demonstrated for absorption contrast tomography study of crack propagation within laser welded Al-Alloy T-Joints.

  20. Status of the micro- and nanofocus X-ray scattering beamline at PETRA III

    Energy Technology Data Exchange (ETDEWEB)

    Roth, Stephan V.; Abul Kashem, Mottakin M.; Buffet, Adeline; Doehrmann, Ralph; Gehrke, Rainer; Mueller-Buschbaum, Peter; Stassig, Kai; Weckert, Edgar [HASYLAB, DESY, Hamburg (Germany); Benecke, Gunthard [HASYLAB, DESY, Hamburg (Germany); MPIKG, Potsdam (Germany); Koerstgens, Voelker; Mueller, Martin [IEAP, CAU, Kiel (Germany); Krywka, Christina [GKSS, Geesthacht (Germany); Lehmann, Jannis [Physik-Department E13, TU Muenchen, Garching (Germany)

    2010-07-01

    The micro- and nanofocus SAXS/WAXS beamline P03 (MiNaXS), combines micro- and nano-focused X-ray beams with small- and wide-angle X-ray scattering (SAXS/WAXS). Situated at the third generation high-brilliance source PETRA III of DESY in Hamburg, Germany, MiNaXS allows for high resolution in both real and reciprocal space with beam sizes ranging from 40 {mu}m to 100 nm. The low divergence offered by the high-{beta}-undulator allows for combining ultra-SAXS geometries with such small beams. We present the current status of commissioning of the MiNaXS beamline. Strong emphasis is put on the future improvements of the various experimental in-situ scanning techniques, such as nano- and {mu}GISAXS as well as its possible combinations with high-throughput and industrial processing methods for thin film technology and fluidics.

  1. A soft X-ray beamline for transmission X-ray microscopy at ALBA.

    Science.gov (United States)

    Pereiro, E; Nicolás, J; Ferrer, S; Howells, M R

    2009-07-01

    The MISTRAL beamline is one of the seven phase-I beamlines at the ALBA synchrotron light source (Barcelona, Spain) that will be opened to users at the end of 2010. MISTRAL will be devoted to cryotomography in the water window and multi-keV spectral regions for biological applications. The optics design consists of a plane-grating monochromator that has been implemented using variable-line-spacing gratings to fulfil the requirements of X-ray microscopy using a reflective condenser. For instance, a fixed-focus condition independent of the included angle, constant magnification as well as coma and spherical aberration corrections are achieved with this system. The reported design is of wider use. PMID:19535865

  2. ROBL - a CRG beamline for radiochemistry and materials research at the ESRF

    Energy Technology Data Exchange (ETDEWEB)

    Matz, W.; Schell, N.; Bernhard, G.; Claussner, J.; Oehme, W.; Prokert, F.; Reich, T.; Schlenk, R.; Proehl, D.; Funke, H.; Eichhorn, F.; Betzl, M.; Dienel, S.; Brendler, V.; Denecke, M.A.; Krug, H.; Neumann, W.; Huettig, G.; Reichel, P.; Strauch, U.

    1999-04-01

    The paper describes the Rossendorf Beamline (ROBL) built by the Forschungszentrum Rossendorf at th ESRF. ROBL comprises two different and independently operating experimental stations: a radiochemistry laboratory for X-ray absorption spectroscopy of non-sealed radioactive samples and a general purpose materials research station for X-ray diffraction and reflectometry mainly of thin films and interfaces modified by ion beam techniques. The radiochemistry set-up is worldwide a unique installation at a modern synchrotron radiation source. (orig.) [Deutsch] Der Bericht beschreibt die Rossendorfer Beamline (ROBL), die vom Forschungszentrum Rossendorf an der ESRF errichtet wurde. ROBL besteht aus zwei unabhaengigen Messplaetzen: einem kleinen radiochemischen Labor fuer Roentgen-Adsorptionsspektroskopie an offenen radioaktiven Proben und einem Vielzweckmessplatz fuer Materialuntersuchungen insbesondere mit Roentgendiffraktion und Reflektometrie. Der Radiochemie-Messplatz ist eine weltweit unikale Einrichtung an einer modernen Synchrontronstrahlungsquelle. (orig.)

  3. Calibration and standards beamline 6.3.2 at the ALS

    Energy Technology Data Exchange (ETDEWEB)

    Underwood, J.H.; Gullikson, E.M.; Koike, M. [Ernest Orlando Lawrence Berkeley National Lab., CA (United States)] [and others

    1997-04-01

    More sophisticated optics for the x-ray, soft x-ray and far ultraviolet spectral regions being developed for synchrotron radiation research and many other applications, require accurate calibration and standards facilities for measuring reflectivity of mirrors and multilayer coatings, transmission of thin films, bandpass of multilayers, efficiency of gratings or detectors, etc. For this purpose beamline 6.3.2 was built at the ALS. Its energy coverage, versatility, simplicity and convenience also make it useful for a wide range of other experiments. The paper describes the components of this beamline, consisting of: a four jaw aperture; a horizontal focusing mirror; a monochromator; exit slit; vertical focusing mirror; mechanical and vacuum system; reflectometer; filter wheels; and data acquisition system.

  4. Beam-line considerations for experiments with highly-charged ions

    International Nuclear Information System (INIS)

    The APS offers exciting possibilities for a bright future in x-ray research. For example, measurements on the inner-shell photoionization of ions will be feasible using stored ions in ions traps or ion beams from an electron-cyclotron-resonance ion source, or perhaps even a heavy-ion storage ring. Such experiments with ionic targets are the focus for the discussion given here on the optimization of photon flux on a generic beamline at the APS. The performance of beam lines X26C, X26A, and X17 on the x-ray ring of the National Synchrotron Light Source will be discussed as specific examples of beam-line design considerations

  5. Effect of sucrose on chemically and thermally induced unfolding of domain-I of human serum albumin: Solvation dynamics and fluorescence anisotropy study.

    Science.gov (United States)

    Yadav, Rajeev; Sengupta, Bhaswati; Sen, Pratik

    2016-04-01

    The present study is devoted to understand the effect of sucrose on the hydration dynamics and rotational relaxation dynamics within the domain-I of HSA during chemically as well as thermally induced unfolding. It has been observed that the average solvation time become slower in the presence of sucrose for the lower concentrations of GnHCl, however at higher concentrations of GnHCl the effect of sucrose is almost negligible. From the time resolved fluorescence anisotropy it has been observed that in the lower concentration region of GnHCl the sucrose induced stabilization is small as compared to the higher concentrations of GnHCl. We have concluded that the hydration dynamics plays an important role in the sucrose induced stabilization process at the low concentration region; whereas environmental restriction is responsible at the higher concentration of GnHCl. However, we have observed a negligible stabilizing effect of sucrose towards the temperature induced unfolding.

  6. High precision mirror alignment mechanism for use in synchrotron radiation beamlines

    International Nuclear Information System (INIS)

    The performance of a synchrotron radiation beamline is highly depends on parameters, crucially on the manufacturing accuracies of the optical elements and very good alignment of optical elements in the beam path. To develop a synchrotron beamline the misalignment effects have to be estimated and the mechanical components that hold optical elements have to be designed and developed within the specified tolerance limits. The translational inaccuracies result in shifting the image spot, which affect the flux throughput. The misorientation errors i.e. the rotation of optical elements about their mean position affects the image quality. The horizontal misorientation i.e. the rotation of an optical element about an axis passing through its centre and perpendicular to the plane containing the mirror has the most sever effect on the spectral resolution of the beamline, because of an increase in the dispersive spot size at the image plane. The design development and testing of a high precision mirror alignment mechanism is reported in this abstract. Though this mirror alignment mechanism is developed for the X-ray diffraction beamline on synchrotron radiation source Indus-2, 2.5 GeV, 300 mA, the design is general purpose and can be adapted for any other synchrotron facility or a similar ultra high vacuum environment. The mirror alignment mechanism is based on a constrained kinematic chain which provides the angular motions about three co-ordinate axes in the range of 0 to ±1° with the backlash free resolution of 1 arc second. The linear motions in three orthogonal directions are performed by other kinematic mounts in the range of 0 to ± 10 mm with a fine adjustment of 10 μm. The motions are transferred from air to ultra high vacuum through bellows. The ultra high vacuum chamber has been designed, fabricated and tested as per the ASME code. The rotational motions of the mirror alignment mechanism has been tested using a laser interferometer. (author)

  7. Characterization of a next-generation piezo bimorph X-ray mirror for synchrotron beamlines

    International Nuclear Information System (INIS)

    A next-generation bimorph mirror with piezos bonded to the side faces of a monolithic substrate was created. When replacing a first-generation bimorph mirror suffering from the junction effect, the new type of mirror significantly improved the size and shape of the reflected synchrotron X-ray beam. No evidence of the junction effect was observed even after eight months of continuous beamline usage. Piezo bimorph mirrors are versatile active optics used on many synchrotron beamlines. However, many bimorphs suffer from the ‘junction effect’: a periodic deformation of the optical surface which causes major aberrations to the reflected X-ray beam. This effect is linked to the construction of such mirrors, where piezo ceramics are glued directly below the thin optical substrate. In order to address this problem, a next-generation bimorph with piezos bonded to the side faces of a monolithic substrate was developed at Thales-SESO and optimized at Diamond Light Source. Using metrology feedback from the Diamond-NOM, the optical slope error was reduced to ∼0.5 µrad r.m.s. for a range of ellipses. To maximize usability, a novel holder was built to accommodate the substrate in any orientation. When replacing a first-generation bimorph on a synchrotron beamline, the new mirror significantly improved the size and shape of the reflected X-ray beam. Most importantly, there was no evidence of the junction effect even after eight months of continuous beamline usage. It is hoped that this new design will reinvigorate the use of active bimorph optics at synchrotron and free-electron laser facilities to manipulate and correct X-ray wavefronts

  8. High-throughput beamline for attosecond pulses based on toroidal mirrors with microfocusing capabilities

    Energy Technology Data Exchange (ETDEWEB)

    Frassetto, F.; Poletto, L., E-mail: poletto@dei.unipd.it [National Research Council, Institute of Photonics and Nanotechnologies, via Trasea 7, 35131 Padova (Italy); Trabattoni, A.; Anumula, S.; Sansone, G. [Department of Physics, Politecnico di Milano, Piazza L. Da Vinci 32, 20133 Milano (Italy); Calegari, F. [National Research Council, Institute of Photonics and Nanotechnologies, Piazza L. da Vinci 32, 20133 Milano (Italy); Nisoli, M. [Department of Physics, Politecnico di Milano, Piazza L. Da Vinci 32, 20133 Milano (Italy); National Research Council, Institute of Photonics and Nanotechnologies, Piazza L. da Vinci 32, 20133 Milano (Italy)

    2014-10-15

    We have developed a novel attosecond beamline designed for attosecond-pump/attosecond probe experiments. Microfocusing of the Extreme-ultraviolet (XUV) radiation is obtained by using a coma-compensated optical configuration based on the use of three toroidal mirrors controlled by a genetic algorithm. Trains of attosecond pulses are generated with a measured peak intensity of about 3 × 10{sup 11} W/cm{sup 2}.

  9. D3, the new diffractometer for the macromolecular crystallography beamlines of the Swiss Light Source

    Energy Technology Data Exchange (ETDEWEB)

    Fuchs, Martin R., E-mail: mfuchs@bnl.gov [Paul Scherrer Institute, 5232 Villigen PSI (Switzerland); Brookhaven National Laboratory, Mail Stop 745, Upton, NY 11973 (United States); Pradervand, Claude; Thominet, Vincent; Schneider, Roman; Panepucci, Ezequiel; Grunder, Marcel; Gabadinho, Jose; Dworkowski, Florian S. N.; Tomizaki, Takashi; Schneider, Jörg; Mayer, Aline; Curtin, Adrian; Olieric, Vincent; Frommherz, Uli; Kotrle, Goran; Welte, Jörg; Wang, Xinyu; Maag, Stephan [Paul Scherrer Institute, 5232 Villigen PSI (Switzerland); Schulze-Briese, Clemens [DECTRIS Ltd, Neuenhoferstrasse 107, 5400 Baden (Switzerland); Wang, Meitian [Paul Scherrer Institute, 5232 Villigen PSI (Switzerland)

    2014-02-04

    A new diffractometer for microcrystallography has been developed for the three macromolecular crystallography beamlines of the Swiss Light Source. A new diffractometer for microcrystallography has been developed for the three macromolecular crystallography beamlines of the Swiss Light Source. Building upon and critically extending previous developments realised for the high-resolution endstations of the two undulator beamlines X06SA and X10SA, as well as the super-bend dipole beamline X06DA, the new diffractometer was designed to the following core design goals. (i) Redesign of the goniometer to a sub-micrometer peak-to-peak cylinder of confusion for the horizontal single axis. Crystal sizes down to at least 5 µm and advanced sample-rastering and scanning modes are supported. In addition, it can accommodate the new multi-axis goniometer PRIGo (Parallel Robotics Inspired Goniometer). (ii) A rapid-change beam-shaping element system with aperture sizes down to a minimum of 10 µm for microcrystallography measurements. (iii) Integration of the on-axis microspectrophotometer MS3 for microscopic sample imaging with 1 µm image resolution. Its multi-mode optical spectroscopy module is always online and supports in situ UV/Vis absorption, fluorescence and Raman spectroscopy. (iv) High stability of the sample environment by a mineral cast support construction and by close containment of the cryo-stream. Further features are the support for in situ crystallization plate screening and a minimal achievable detector distance of 120 mm for the Pilatus 6M, 2M and the macromolecular crystallography group’s planned future area detector Eiger 16M.

  10. High-throughput beamline for attosecond pulses based on toroidal mirrors with microfocusing capabilities.

    Science.gov (United States)

    Frassetto, F; Trabattoni, A; Anumula, S; Sansone, G; Calegari, F; Nisoli, M; Poletto, L

    2014-10-01

    We have developed a novel attosecond beamline designed for attosecond-pump/attosecond probe experiments. Microfocusing of the Extreme-ultraviolet (XUV) radiation is obtained by using a coma-compensated optical configuration based on the use of three toroidal mirrors controlled by a genetic algorithm. Trains of attosecond pulses are generated with a measured peak intensity of about 3 × 10(11) W/cm(2).

  11. The beam steering in beamlines and rings using the methods of sequential filtering

    International Nuclear Information System (INIS)

    The method of sequential filtering was used in the field of accelerator monitoring and control. The application of this method in wide field of accelerator identification and control is presented. The identification theory and sequential filtering survey, algorithms based on the methods of sequential filtering for the beam-kick errors and beam-focus errors estimation, for the trajectory and closed orbit correction in the beam-lines and rings are overviewed. (R.P.) 5 refs.; 3 figs

  12. Guide to beamline radiation shielding design at the Advanced Photon Source

    International Nuclear Information System (INIS)

    This document is concerned with the general requirements for radiation shielding common to most Advanced Photon Source (APS) users. These include shielding specifications for hutches, transport, stops, and shutters for both white and monochromatic beams. For brevity, only the results of calculations are given in most cases. So-called open-quotes special situationsclose quotes are not covered. These include beamlines with white beam mirrors for low-pass energy filters (open-quotes pink beamsclose quotes), extremely wide band-pass monochromators (multilayers), or novel insertion devices. These topics are dependent on beamline layout and, as such, are not easily generalized. Also, many examples are given for open-quotes typicalclose quotes hutches or other beamline components. If a user has components that differ greatly from those described, particular care should be taken in following these guidelines. Users with questions on specific special situations should address them to the APS User Technical Interface. Also, this document does not cover specifics on hutch, transport, shutter, and stop designs. Issues such as how to join hutch panels, floor-wall interfaces, cable feed-throughs, and how to integrate shielding into transport are covered in the APS Beamline Standard Components Handbook. It is a open-quotes living documentclose quotes and as such reflects the improvements in component design that are ongoing. This document has the following content. First, the design criteria will be given. This includes descriptions of some of the pertinent DOE regulations and policies, as well as brief discussions of abnormal situations, interlocks, local shielding, and storage ring parameters. Then, the various sources of radiation on the experimental floor are discussed, and the methods used to calculate the shielding are explained (along with some sample calculations). Finally, the shielding recommendations for different situations are given and discussed

  13. 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

  14. Beamlines at synchrotron radiation facilities: The link between the user and the machine

    International Nuclear Information System (INIS)

    At this point in time the literature is full of excellent review articles which describe the operating principles of optical systems for utilizing the unique radiation provided by synchrotron storage rings. In general, the perspective provided by this body of work is that of the end user-experimenter cum optics designer. Nominal design specifications of the accelerator are usually assumed, and the impact of operation in a performance envelope which may represent either degraded or enhanced machine performance is seldom considered. In this article, we have attempted to remove ourselves from this (our own usual) perspective and look instead at the beamline as a transfer function to map from the machine to the users experiment. We open first with an introduction to the perspective of the experimentalist, and some general considerations for the interaction of beamline hardware with the machine. We then discuss phase space representations of some common components of beamlines, and then treat some important classes of crystal and geometric optics in monochromators. We then close with a discussion of some of the common features of these optical systems, and the impact of the machine on user experiments

  15. Time-resolved XAS (Bonn-SUT-SLRI) beamline at SLRI.

    Science.gov (United States)

    Poo-arporn, Yingyot; Chirawatkul, Prae; Saengsui, Worasarit; Chotiwan, Siwarak; Kityakarn, Sutasinee; Klinkhieo, Supat; Hormes, Josef; Songsiriritthigul, Prayoon

    2012-11-01

    An energy-dispersive X-ray absorption spectroscopy beamline has been constructed at the Synchrotron Light Research Institute, Thailand. The beamline was designed to utilize the synchrotron radiation with photon energies between 2400 and 8000 eV. The horizontal focusing of the bent crystal in the energy-dispersive monochromator offers a small polychromatic focal spot of 1 mm at the sample position. By employing an energy-dispersive scheme, the whole X-ray absorption near-edge structure (XANES) can be obtained simultaneously using a position-sensitive detector with a fastest readout speed of 25 ms. The short data collection time opens a new opportunity for time-resolved X-ray absorption spectroscopy (XAS) experiments such as studies of changes of the electronic structures or the local coordination environments of an atom during a change in thermodynamic conditions. For this purpose, an in situ cell was designed and fabricated for the beamline. Thermal oxidation of TiO(2) was chosen as an in situ experiment example. The structural change of TiO(2) as a function of temperatures was monitored from the change in the measured XAS spectra. The obtained Ti K-edge XANES spectra clearly show the formation of an anatase phase when the temperature was raised to 673 K. PMID:23093752

  16. A beamline systems model for Accelerator-Driven Transmutation Technology (ADTT) facilities

    Science.gov (United States)

    Todd, Alan M. M.; Paulson, C. C.; Peacock, M. A.; Reusch, M. F.

    1995-09-01

    A beamline systems code, that is being developed for Accelerator-Driven Transmutation Technology (ADTT) facility trade studies, is described. The overall program is a joint Grumman, G. H. Gillespie Associates (GHGA) and Los Alamos National Laboratory effort. The GHGA Accelerator Systems Model (ASM) has been adopted as the framework on which this effort is based. Relevant accelerator and beam transport models from earlier Grumman systems codes are being adapted to this framework. Preliminary physics and engineering models for each ADTT beamline component have been constructed. Examples noted include a Bridge Coupled Drift Tube Linac (BCDTL) and the accelerator thermal system. A decision has been made to confine the ASM framework principally to beamline modeling, while detailed target/blanket, balance-of-plant and facility costing analysis will be performed externally. An interfacing external balance-of-plant and facility costing model, which will permit the performance of iterative facility trade studies, is under separate development. An ABC (Accelerator Based Conversion) example is used to highlight the present models and capabilities.

  17. Highlights from e-EPS: New milestone for ELI Beamlines facility

    CERN Multimedia

    Jorge Rivero González, e-EPS News

    2013-01-01

    e-EPS News is a monthly addition to the CERN Bulletin line-up, showcasing articles from e-EPS – the European Physical Society newsletter – as part of a collaboration between the two publications.   On 16 September 2013, the Extreme Light Infrastructure (ELI) Beamlines facility awarded a contract worth approximately €34.5m to Lawrence Livermore National Security LLC (LLNS, California, USA) to develop and deliver a state-of-the-art laser system that will be at the heart of the ELI Beamlines user facility. Located in the village of Dolní Břežany, Czech Republic, the ELI Beamlines facility aims to pioneer work in a number of research fields using ultra-high intensity lasers. The facility will host a cutting-edge research laser, around 100 times more powerful than any other laser in operation today. In particular, it will focus on providing users with ultra-short energetic particle beams (10 GeV) and radiation beams (up to a few MeV), produced by...

  18. Suite of three protein crystallography beamlines with single superconducting bend magnet as the source

    Energy Technology Data Exchange (ETDEWEB)

    MacDowell, Alastair A.; Celestre, Richard S.; Howells, Malcolm; McKinney, Wayne; Krupnick, James; Cambie, Daniella; Domning, Edward E; Duarte, Robert M.; Kelez, Nicholas; Plate, David W.; Cork, Carl W.; Earnest, Thomas N.; Dickert, Jeffery; Meigs, George; Ralston, Corie; Holton, James M.; Alber, Thomas; Berger, James M.; Agard, David A.; Padmore, Howard A.

    2004-08-01

    At the Advanced Light Source (ALS), three protein crystallography (PX) beamlines have been built that use as a source one of the three 6 Tesla single pole superconducting bending magnets (superbends) that were recently installed in the ring. The use of such single pole superconducting bend magnets enables the development of a hard x-ray program on a relatively low energy 1.9 GeV ring without taking up insertion device straight sections. The source is of relatively low power, but due to the small electron beam emittance, it has high brightness. X-ray optics are required to preserve the brightness and to match the illumination requirements for protein crystallography. This was achieved by means of a collimating premirror bent to a plane parabola, a double crystal monochromator followed by a toroidal mirror that focuses in the horizontal direction with a 2:1 demagnification. This optical arrangement partially balances aberrations from the collimating and toroidal mirrors such that a tight focused spot size is achieved. The optical properties of the beamline are an excellent match to those required by the small protein crystals that are typically measured. The design and performance of these new beamlines are described.

  19. Design and performance of a new VIS–VUV photoluminescence beamline at UVSOR-III

    Energy Technology Data Exchange (ETDEWEB)

    Fukui, Kazutoshi, E-mail: fukui@fuee.u-fukui.ac.jp; Ikematsu, Ryu-ichi; Imoto, Yoshinori [University of Fukui, 3-9-1 Bunkyo, Fukui 910-8507 (Japan); Kitaura, Mamoru [Yamagata University, 1-4-12 Kojirakawamachi, Yamagata 990-8560 (Japan); Nakagawa, Kazumichi [Kobe University, 3-11 Tsurukabuto, Nada-ku, Kobe, Hyogo 657-8501 (Japan); Ejima, Takao [Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); Nakamura, Eiken; Sakai, Masahiro; Hasumoto, Masami; Kimura, Shin-ichi [Institute for Molecular Science, 38 Nishigo-Naka, Myodaiji, Okazaki, Aichi 444-8585 (Japan)

    2014-01-28

    A new bending-magnet beamline with a 2.5 m normal-incidence monochromator mainly dedicated to photoluminescence measurements of solids has been constructed at the UVSOR-III. A new bending-magnet beamline with a 2.5 m normal-incidence monochromator has been constructed to serve with a light source in the visible–vacuum-ultraviolet region for photoluminescence, transmission and reflection spectroscopies of solids at the UVSOR-III 750 MeV synchrotron radiation light source. The aim is to pave the way to establishing a beamline with high photon flux, high brilliance, high energy-resolution, high linear-polarization and low higher-order light. To obtain high photon flux and brilliance, the acceptance angle of the bending-magnet radiation was designed to be 40 mrad (H) × 14 mrad (V) and the post-mirror system employed Kirkpatrick–Baez optics. The incidence angle of the incoming light to the optical elements, except to the gratings, was set to a grazing angle in order to keep a degree of linear polarization. For achieving high energy-resolution, an off-plane Eagle-type monochromator was adopted. Higher-order unwanted light in the energy range below ∼11 eV was suppressed to be less than 0.1%.

  20. Upgraded ESRF BM29 beamline for SAXS on macromolecules in solution.

    Science.gov (United States)

    Pernot, Petra; Round, Adam; Barrett, Ray; De Maria Antolinos, Alejandro; Gobbo, Alexandre; Gordon, Elspeth; Huet, Julien; Kieffer, Jerôme; Lentini, Mario; Mattenet, Muriel; Morawe, Christian; Mueller-Dieckmann, Christoph; Ohlsson, Staffan; Schmid, Werner; Surr, John; Theveneau, Pascal; Zerrad, Louiza; McSweeney, Sean

    2013-07-01

    Small-angle X-ray scattering (SAXS) measurements of proteins in solution are becoming increasingly popular with biochemists and structural biologists owing to the presence of dedicated high-throughput beamlines at synchrotron sources. As part of the ESRF Upgrade program a dedicated instrument for performing SAXS from biological macromolecules in solution (BioSAXS) has been installed at the renovated BM29 location. The optics hutch has been equipped with new optical components of which the two principal elements are a fixed-exit double multilayer monochromator and a 1.1 m-long toroidal mirror. These new dedicated optics give improved beam characteristics (compared with the previous set-up on ID14-3) regarding the energy tunability, flux and focusing at the detector plane leading to reduced parasitic scattering and an extended s-range. User experiments on the beamline have been successfully carried out since June 2012. A description of the new BioSAXS beamline and the set-up characteristics are presented together with examples of obtained data.