WorldWideScience

Sample records for chemical dynamics beamline

  1. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Cowieson, Nathan Philip; Aragao, David; Clift, Mark; Ericsson, Daniel J.; Gee, Christine; Harrop, Stephen J.; Mudie, Nathan; Panjikar, Santosh; Price, Jason R.; Riboldi-Tunnicliffe, Alan; Williamson, Rachel; Caradoc-Davies, Tom, E-mail: tom.caradoc-davies@synchrotron.org.au [Australian Synchrotron, 800 Blackburn Road, Clayton, Victoria 3168 (Australia)

    2015-01-01

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

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

    Science.gov (United States)

    Cowieson, Nathan Philip; Aragao, David; Clift, Mark; Ericsson, Daniel J; Gee, Christine; Harrop, Stephen J; Mudie, Nathan; Panjikar, Santosh; Price, Jason R; Riboldi-Tunnicliffe, Alan; Williamson, Rachel; Caradoc-Davies, Tom

    2015-01-01

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

  4. Chemical Dynamics at the Advanced Light Source

    Energy Technology Data Exchange (ETDEWEB)

    Baer, T.; Berrah, N.; Fadley, C.; Moore, C.B.; Neumark, D.M.; Ng, C.Y.; Ruscic, B.; Smith, N.V.; Suits, A.G.; Wodtke, A.M.

    1999-02-02

    A day-long retreat was held January 15, 1999 to chart the future directions for chemical dynamics studies at the Advanced Light Source. This represents an important period for the Chemical Dynamics Beamline, as the hardware is well-developed, most of the initial experimental objectives have been realized and the mission is now to identify the future scientific priorities for the beamline and attract users of the highest caliber. To this end, we have developed a detailed scientific program for the near term; identified and prioritized the long range scientific opportunities, identified essential new hardware, and outlined an aggressive outreach program to involve the chemical physics community.

  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. A new dynamic-XPS end-station for beamline P04 at PETRA III/DESY

    Energy Technology Data Exchange (ETDEWEB)

    Babenkov, Sergey V., E-mail: sergey.babenkov@desy.de [Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, 22607 Hamburg (Germany); Aristov, Victor Y. [Institute of Solid State Physics of Russian Academy of Sciences, Chernogolovka 142432 (Russian Federation); Institut für Theoretische Physik, Universität Hamburg, Jungiusstraße 9, D-20355 Hamburg (Germany); Molodtsova, Olga V. [Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, 22607 Hamburg (Germany); Winkler, Konrad [Omicron NanoTechnology GmbH, Limburgerstr. 75, 65232 Taunusstein (Germany); Glaser, Leif; Shevchuk, Ivan; Scholz, Frank; Seltmann, Jörn; Viefhaus, Jens [Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, 22607 Hamburg (Germany)

    2015-03-21

    We report on a new dynamic-XPS end-station for real-time investigations of advanced materials. The end-station is based on a new Argus hemispherical electron spectrometer with high speed detection system. In combination with the high brilliance XUV beamline P04 at PETRA III it provides users at PETRA III a unique tool for fast (down to 0.1 s/spectrum) and detailed investigations compared to existing XPS devices at other beamlines.

  8. 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.

  9. The sapphire backscattering monochromator at the Dynamics beamline P01 of PETRA III

    Science.gov (United States)

    Alexeev, P.; Asadchikov, V.; Bessas, D.; Butashin, A.; Deryabin, A.; Dill, F.-U.; Ehnes, A.; Herlitschke, M.; Hermann, R. P.; Jafari, A.; Prokhorov, I.; Roshchin, B.; Röhlsberger, R.; Schlage, K.; Sergueev, I.; Siemens, A.; Wille, H.-C.

    2016-12-01

    We report on a high resolution sapphire backscattering monochromator installed at the Dynamics beamline P01 of PETRA III. The device enables nuclear resonance scattering experiments on Mössbauer isotopes with transition energies between 20 and 60 keV with sub-meV to meV resolution. In a first performance test with 119Sn nuclear resonance at a X-ray energy of 23.88 keV an energy resolution of 1.34 meV was achieved. The device extends the field of nuclear resonance scattering at the PETRA III synchrotron light source to many further isotopes like 151Eu, 149Sm, 161Dy, 125Te and 121Sb.

  10. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2010-07-01

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

  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. 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. 

  14. Kinematically complete chemical reaction dynamics

    Science.gov (United States)

    Trippel, S.; Stei, M.; Otto, R.; Hlavenka, P.; Mikosch, J.; Eichhorn, C.; Lourderaj, U.; Zhang, J. X.; Hase, W. L.; Weidemüller, M.; Wester, R.

    2009-11-01

    Kinematically complete studies of molecular reactions offer an unprecedented level of insight into the dynamics and the different mechanisms by which chemical reactions occur. We have developed a scheme to study ion-molecule reactions by velocity map imaging at very low collision energies. Results for the elementary nucleophilic substitution (SN2) reaction Cl- + CH3I → ClCH3 + I- are presented and compared to high-level direct dynamics trajectory calculations. Furthermore, an improved design of the crossed-beam imaging spectrometer with full three-dimensional measurement capabilities is discussed and characterization measurements using photoionization of NH3 and photodissociation of CH3I are presented.

  15. Nonlinear Chemical Dynamics and Synchronization

    Science.gov (United States)

    Li, Ning

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

  16. 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. 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.

  18. 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

  19. 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.

  20. EIS: the scattering beamline at FERMI.

    Science.gov (United States)

    Masciovecchio, Claudio; Battistoni, Andrea; Giangrisostomi, Erika; Bencivenga, Filippo; Principi, Emiliano; Mincigrucci, Riccardo; Cucini, Riccardo; Gessini, Alessandro; D'Amico, Francesco; Borghes, Roberto; Prica, Milan; Chenda, Valentina; Scarcia, Martin; Gaio, Giulio; Kurdi, Gabor; Demidovich, Alexander; Danailov, Miltcho B; Di Cicco, Andrea; Filipponi, Adriano; Gunnella, Roberto; Hatada, Keisuke; Mahne, Nicola; Raimondi, Lorenzo; Svetina, Cristian; Godnig, Roberto; Abrami, Alessandro; Zangrando, Marco

    2015-05-01

    The Elastic and Inelastic Scattering (EIS) beamline at the free-electron laser FERMI is presented. It consists of two separate end-stations: EIS-TIMEX, dedicated to ultrafast time-resolved studies of matter under extreme and metastable conditions, and EIS-TIMER, dedicated to time-resolved spectroscopy of mesoscopic dynamics in condensed matter. The scientific objectives are discussed and the instrument layout illustrated, together with the results from first exemplifying experiments.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. Radiation protection of a proton beamline at ELI-Beamlines

    Science.gov (United States)

    Bechet, S.; Versaci, R.; Rollet, S.; Olsovcova, V.; Fajstavr, A.; Zakova, M.; Margarone, D.

    2016-12-01

    ELI-Beamlines (ELI stands for Extreme Light Infrastructure) is a new EU funded laser facility located near Prague, in Czech Republic. It will use laser-driven plasma sources to accelerate particles and host a dedicated proton beamline called ELIMAIA (ELI Multidisciplinary Applications of laser- Ion Acceleration) designed to reach energies up to 250 MeV. This beamline could be exploited to study possible future medical application of laser-driven beams. The first part of this paper introduces the beamline, the corresponding source terms and the complete set-up. The second part of the paper details the evaluation of the ambient dose equivalent and the activation study inside the experimental halls based on Monte-Carlo simulation. These calculations show that the ELIMAIA operation is safe as long as nobody is present in the hall when the beam is on.

  6. DNA-Encoded Dynamic Combinatorial Chemical Libraries.

    Science.gov (United States)

    Reddavide, Francesco V; Lin, Weilin; Lehnert, Sarah; Zhang, Yixin

    2015-06-26

    Dynamic combinatorial chemistry (DCC) explores the thermodynamic equilibrium of reversible reactions. Its application in the discovery of protein binders is largely limited by difficulties in the analysis of complex reaction mixtures. DNA-encoded chemical library (DECL) technology allows the selection of binders from a mixture of up to billions of different compounds; however, experimental results often show low a signal-to-noise ratio and poor correlation between enrichment factor and binding affinity. Herein we describe the design and application of DNA-encoded dynamic combinatorial chemical libraries (EDCCLs). Our experiments have shown that the EDCCL approach can be used not only to convert monovalent binders into high-affinity bivalent binders, but also to cause remarkably enhanced enrichment of potent bivalent binders by driving their in situ synthesis. We also demonstrate the application of EDCCLs in DNA-templated chemical reactions.

  7. 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.

  8. 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.

  9. 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.

  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. 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.

  14. The Chemical Evolution of Dynamically Hot Galaxies

    Directory of Open Access Journals (Sweden)

    Michael G. Richer

    2001-01-01

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

  15. The chemical bond structure and dynamics

    CERN Document Server

    Zewail, Ahmed

    1992-01-01

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

  16. Theoretical studies of chemical reaction dynamics

    Energy Technology Data Exchange (ETDEWEB)

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

    1993-12-01

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

  17. 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.

  18. 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...

  19. 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).

  20. 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.

  1. 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.

  2. 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...

  3. 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.

  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. 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.

  6. 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.

  7. Small angle X-ray scattering beamline at SSRF

    Institute of Scientific and Technical Information of China (English)

    田丰; 李小芸; 缪夏然; 边风刚; 王吉力; 李秀宏; 王玉柱; 杨春明; 周平; 林金友; 曾建荣; 洪春霞; 滑文强

    2015-01-01

    Beamline BL16B1 at Shanghai Synchrotron Radiation Facility (SSRF) is dedicated to studying the mi-crostructure and dynamic processes of polymers, nanomaterials, mesoporous materials, colloids, liquid crystals, metal materials, etc. At present, SAXS, wide angle X-ray scattering (WAXS), simultaneous SAXS/WAXS, grazing incident SAXS, and anomalous SAXS techniques are available for end user to conduct diverse ex-periments at this beamline. The sample-to-detector distance is adjustable from 0.2 m to 5 m. The practicable q-range is 0.03–3.6 nm−1 at incident X-ray of 10 keV for conventional SAXS whilst a continuous q-region of 0.06–33 nm−1 can be achieved in simultaneous SAXS/WAXS mode. Time-resolved SAXS measurements in sub-second level was achieved by the beamline upgrating in 2013. This paper gives detailed descriptions about the status, performance and applications of the SAXS beamline.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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...

  13. 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.

  14. Some aspects of SR beamline alignment

    Energy Technology Data Exchange (ETDEWEB)

    Gaponov, Yu.A., E-mail: Yury.Gaponov@maxlab.lu.se [MAX-lab, Lund University, P.O.B. 118, SE-221 00 Lund (Sweden); Cerenius, Y. [MAX-lab, Lund University, P.O.B. 118, SE-221 00 Lund (Sweden); Nygaard, J. [Faculty of Life Sciences, University of Copenhagen, DK-1871 Frederiksberg C (Denmark); Ursby, T.; Larsson, K. [MAX-lab, Lund University, P.O.B. 118, SE-221 00 Lund (Sweden)

    2011-09-01

    Based on the Synchrotron Radiation (SR) beamline optical element-by-element alignment with analysis of the alignment results an optimized beamline alignment algorithm has been designed and developed. The alignment procedures have been designed and developed for the MAX-lab I911-4 fixed energy beamline. It has been shown that the intermediate information received during the monochromator alignment stage can be used for the correction of both monochromator and mirror without the next stages of alignment of mirror, slits, sample holder, etc. Such an optimization of the beamline alignment procedures decreases the time necessary for the alignment and becomes useful and helpful in the case of any instability of the beamline optical elements, storage ring electron orbit or the wiggler insertion device, which could result in the instability of angular and positional parameters of the SR beam. A general purpose software package for manual, semi-automatic and automatic SR beamline alignment has been designed and developed using the developed algorithm. The TANGO control system is used as the middle-ware between the stand-alone beamline control applications BLTools, BPMonitor and the beamline equipment.

  15. Experiences on dynamic simulation software in chemical engineering education

    DEFF Research Database (Denmark)

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

    2012-01-01

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

  16. 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

  17. Frictional melting dynamics in the upper conduit: A chemical answer to a complex physical question

    Science.gov (United States)

    Henton De Angelis, S.; Lavallee, Y.; Kendrick, J. E.; Hornby, A.; von Aulock, F. W.; Clesham, S.; Hirose, T.; Perugini, D.

    2013-12-01

    During volcanic eruptions the generation of frictional heat along the walls of the shallow conduit leads to melting of the rocks along the slip interface. Frictional melting has previously been described as a process out of thermodynamic equilibrium, but upon slip and mingling of the melt batches, homogeneity can be achieved, and may have an h important rheological control on the dynamics of slip. To test melt homogenization in the frictional melt zones of volcanic conduits we performed constant-rate slip experiments under controlled stress conditions using a high-velocity rotary shear apparatus. Volcanic dome samples from three different volcanoes (Volcán De Colima, Soufrière Hills Volcano and Santiaguito Volcano) were investigated. Each sample was subjected to a stress of 1 MPa and slip rate of 1 m/s. For each sample set 5 experiments were conducted: 1) experiment stopped at the onset of melting; 2) experiment stopped on the formation of a full melt layer; 3) experiment stopped after 5m of slip at steady state conditions; 4) experiment stopped after 10m of slip at steady state conditions; 5) experiment stopped after 15m of slip at steady state conditions. We analyzed the resulting proto-melt zones using micron sized X-ray spectroscopy in the high-brightness synchrotron beamline I18 (at Diamond Light Source UK). Particular focus was given to the concentration variance analysis of Rare Earth Elements as their mobilities can be used to precisely quantify the degree and timescale of homogenisation involved during frictional melting. This study refines our understanding of the chemical process of melting and mixing which carry important consequences for the rheological control on the physical dynamics of slip.

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

    CERN Document Server

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

    2015-01-01

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

  19. 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…

  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. 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.

  2. 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 ...

  3. 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.

  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.

  5. 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...

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-12-28

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

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

    CERN Document Server

    Rao, Riccardo; Esposito, Massimiliano

    2015-01-01

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

  8. ROCK: the new Quick-EXAFS beamline at SOLEIL

    Science.gov (United States)

    Briois, V.; La Fontaine, C.; Belin, S.; Barthe, L.; Moreno, Th; Pinty, V.; Carcy, A.; Girardot, R.; Fonda, E.

    2016-05-01

    ROCK is a new beamline at SOLEIL dedicated to Quick-EXAFS measurements. The optical layout has been optimized to get full advantage of the monochromators, which were designed at SOLEIL and successfully used at SAMBA from 2009 to 2014. ROCK has started user operations since March 2015. It is mainly employed to monitor fast kinetic processes in materials used in catalysis and energy sciences. A review of the ROCK performances and capabilities is presented. The high automation achieved for fast change of monochromators, optimization of mirrors for harmonic rejection and detectors allows the simultaneous operando characterization of different chemical elements present in a material during the same reaction.

  9. Ring beamlines and instrumentation for industrial applications

    Science.gov (United States)

    Pearce, W. Jorge; Trippe, Anthony P.

    1994-08-01

    Many recently constructed storage rings are catering to the needs of industrial applications in addition to providing the traditional services required for synchrotron radiation research. The Center for Advanced Microstructures and Devices (CAMD) was established by Louisiana State University to pioneer development of microfabrication while supporting research in basic science. Maxwell Laboratories designed, built, and successfully commissioned the 1.2 GeV, 400 mA light source for CAMD. Maxwell Laboratories has completed one X-ray lithography beamline at CAMD, and two more are now being manufactured. The completed beamline system, designed for thin resists, delivers photons up to 2 keV. The two beamlines currently under construction deliver photons up to 6 keV for thick (> 50 μm) resists, which play a role in the fabrication of 3-D nanostructures. One of the thick-resist beamlines includes an aspheric mirror that collimates the synchrotron-radiation beam in the horizontal plane while focusing it in the vertical direction - creating a sharp, uniform line image at the workpiece. The other thick-resist beamline has conventional planar optics. Beam position monitors (BPMs) developed for the CAMD beamlines provide a precise vertical profile of the beam by measuring differential photocurrents generated in the BPM probes. Beam power measurements are accomplished with a fixed-aperture calorimeter. Since each calorimeter is precisely calibrated before shipment, its thermal response in the beam is an accurate means to determine beam power for setting lithography exposure times or for computing beamline energy balance.

  10. 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.

  11. Dynamical mean-field theory from a quantum chemical perspective.

    Science.gov (United States)

    Zgid, Dominika; Chan, Garnet Kin-Lic

    2011-03-07

    We investigate the dynamical mean-field theory (DMFT) from a quantum chemical perspective. Dynamical mean-field theory offers a formalism to extend quantum chemical methods for finite systems to infinite periodic problems within a local correlation approximation. In addition, quantum chemical techniques can be used to construct new ab initio Hamiltonians and impurity solvers for DMFT. Here, we explore some ways in which these things may be achieved. First, we present an informal overview of dynamical mean-field theory to connect to quantum chemical language. Next, we describe an implementation of dynamical mean-field theory where we start from an ab initio Hartree-Fock Hamiltonian that avoids double counting issues present in many applications of DMFT. We then explore the use of the configuration interaction hierarchy in DMFT as an approximate solver for the impurity problem. We also investigate some numerical issues of convergence within DMFT. Our studies are carried out in the context of the cubic hydrogen model, a simple but challenging test for correlation methods. Finally, we finish with some conclusions for future directions.

  12. 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.

  13. 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.

  14. 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...

  15. GAS PHASE MOLECULAR DYNAMICS: HIGH-RESOLUTION SPECTROSCOPIC PROBES OF CHEMICAL DYNAMICS.

    Energy Technology Data Exchange (ETDEWEB)

    HALL, G.E.

    2006-05-30

    This research is carried out as part of the Gas Phase Molecular Dynamics group program in the Chemistry Department at Brookhaven National Laboratory. High-resolution spectroscopic tools are developed and applied to problems in chemical dynamics. Recent topics have included the state-resolved studies of collision-induced electronic energy transfer, dynamics of barrierless unimolecular reactions, and the kinetics and spectroscopy of transient species.

  16. 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

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

    Energy Technology Data Exchange (ETDEWEB)

    Gmuer, N.F.; Thomlinson, W.; White-DePace, S.

    1989-01-01

    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.

  18. 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.

  19. 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.

  20. Status of the ELIMED multidisciplinary and medical beam-line at ELI-Beamlines

    Science.gov (United States)

    Romano, F.; Cirrone, G. A. P.; Cuttone, G.; Schillaci, F.; Scuderi, V.; Amico, A.; Candiano, G.; Giordanengo, S.; Guarachi, L. F.; Korn, G.; Larosa, G.; Leanza, R.; Manna, R.; Marchese, V.; Marchetto, F.; Margarone, D.; Milluzzo, G.; Petringa, G.; Pipek, J.; Sacchi, R.; Vignati, A.

    2017-01-01

    Nowadays, one of the biggest challenges consists in using high intensity laser-target interaction to generate high-energy ions for medical purposes, eventually replacing the old paradigm of acceleration characterized by huge and complex machines. In order to investigate the feasibility of using laser-driven ion beams for multidisciplinary application, a dedicated beam transport line will be installed at the ELI-Beamlines facility in Prague (CZ), as a part of the User-oriented ELIMAIA beam-line dedicated to ion acceleration and their potential applications. The beam-line section dedicated to transport and dosimetric endpoints is called ELIMED (ELI-Beamlines MEDical and multidisciplinary applications) and will be developed by the INFN-LNS.

  1. 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.

  2. 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.

  3. Confining continuous manipulations of accelerator beamline optics

    Energy Technology Data Exchange (ETDEWEB)

    Amstutz, P.; Lechner, C.; Plath, T. [Hamburg Univ. (Germany). Dept. of Physics; Ackermann, S.; Boedewadt, J.; Vogt, M. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)

    2016-04-15

    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 quadrupole magnets by means of a homotopy method. Besides a detailed derivation of the method, we present its application to an algebraic example, as well as its implementation at the seeding experiment sFLASH at the free-electron laser FLASH located at DESY in Hamburg.

  4. Operando characterization of batteries using x-ray absorption spectroscopy: advances at the beamline XAFS at synchrotron Elettra

    Science.gov (United States)

    Aquilanti, Giuliana; Giorgetti, Marco; Dominko, Robert; Stievano, Lorenzo; Arčon, Iztok; Novello, Nicola; Olivi, Luca

    2017-02-01

    X-ray absorption spectroscopy is a synchrotron radiation based technique that is able to provide information on both local structure and electronic properties in a chemically selective manner. It can be used to characterize the dynamic processes that govern the electrochemical energy storage in batteries, and to shed light on the redox chemistry and changes in structure during galvanostatic cycling to design cathode materials with improved properties. Operando XAS studies have been performed at beamline XAFS at Elettra on different systems. For Li-ion batteries, a multiedge approach revealed the role of the different cathode components during the charge and discharge of the battery. In addition, Li-S batteries for automotive applications were studied. Operando sulfur K-edge XANES and EXAFS analysis was used to characterize the redox chemistry of sulfur, and to relate the electrochemical mechanism to its local structure.

  5. 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

    2016-05-03

    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.

  6. Chemical memory reactions induced bursting dynamics in gene expression.

    Science.gov (United States)

    Tian, Tianhai

    2013-01-01

    Memory is a ubiquitous phenomenon in biological systems in which the present system state is not entirely determined by the current conditions but also depends on the time evolutionary path of the system. Specifically, many memorial phenomena are characterized by chemical memory reactions that may fire under particular system conditions. These conditional chemical reactions contradict to the extant stochastic approaches for modeling chemical kinetics and have increasingly posed significant challenges to mathematical modeling and computer simulation. To tackle the challenge, I proposed a novel theory consisting of the memory chemical master equations and memory stochastic simulation algorithm. A stochastic model for single-gene expression was proposed to illustrate the key function of memory reactions in inducing bursting dynamics of gene expression that has been observed in experiments recently. The importance of memory reactions has been further validated by the stochastic model of the p53-MDM2 core module. Simulations showed that memory reactions is a major mechanism for realizing both sustained oscillations of p53 protein numbers in single cells and damped oscillations over a population of cells. These successful applications of the memory modeling framework suggested that this innovative theory is an effective and powerful tool to study memory process and conditional chemical reactions in a wide range of complex biological systems.

  7. 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.

  8. Beamline Design and Instrumentation for the Imaging and Coherence Beamline I13L at the Diamond Light Source

    Science.gov (United States)

    Wagner, U. H.; Pešić, Z. D.; De Fanis, A.; Rau, C.

    2013-03-01

    I13L is a 250 m long hard x-ray beamline (6 keV to 35 keV) at the Diamond Light Source. The beamline comprises of two independent experimental endstations: one for imaging in direct space using x-ray microscopy and one for imaging in reciprocal space using coherent diffraction based imaging techniques. In this paper we will discuss the fundamental design concepts of the beamline and explain their implications for the civil engineering of the endstation building and the beamline instrumentation. For the latter this paper will focus on the beamline mirror systems and monochromators.

  9. 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.

  10. The Coupled Chemical and Physical Dynamics Model of MALDI

    Science.gov (United States)

    Knochenmuss, Richard

    2016-06-01

    The coupled physical and chemical dynamics model of ultraviolet matrix-assisted laser desorption/ionization (MALDI) has reproduced and explained a wide variety of MALDI phenomena. The rationale behind and elements of the model are reviewed, including the photophysics, kinetics, and thermodynamics of primary and secondary reaction steps. Experimental results are compared with model predictions to illustrate the foundations of the model, coupling of ablation and ionization, differences between and commonalities of matrices, secondary charge transfer reactions, ionization in both polarities, fluence and concentration dependencies, and suppression and enhancement effects.

  11. 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.

  12. 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.

  13. An Updated AP2 Beamline TURTLE Model

    Energy Technology Data Exchange (ETDEWEB)

    Gormley, M.; O' Day, S.

    1991-08-23

    This note describes a TURTLE model of the AP2 beamline. This model was created by D. Johnson and improved by J. Hangst. The authors of this note have made additional improvements which reflect recent element and magnet setting changes. The magnet characteristics measurements and survey data compiled to update the model will be presented. A printout of the actual TURTLE deck may be found in appendix A.

  14. 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.

  15. SPH code for dynamical and chemical evolution of disk galaxies

    CERN Document Server

    Berczik, P

    1998-01-01

    The problem of chemical and dynamical evolution of galaxies is one of the most attracting and complex problems of modern astrophysics. Within the framework of the given work the standard dynamic Smoothed Particle Hydrodynamics (SPH) code (Monaghan J.J. 1992, ARAA, 30, 543) is noticeably expanded. Our investigation concernes with the changes and incorporation of new ideas into the algorithmic inclusion of Star Formation (SF) and Super Novae (SN) explosions in SPH (Berczik P. & Kravchuk S.G., 1996, ApSpSci, 245, 27). The proposed energy criterion for definition of a place and efficiency of SF results in the successfully explain Star Formation History (SFH) in isolated galaxies of different types. On the base of original ideas we expand a code in a more realistic way of the description of effects of return of a hot, chemical enriched gas in Interstellar Matter (ISM). In addition to the account of SNII, we offer the self-agreed account of SNIa and PN. This allows to describe not only the ISM content of $ O^{1...

  16. 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.

  17. 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.

  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. 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,

  20. 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.

  1. 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.

  2. Consequences of an unstable chemical stratification on mantle dynamics

    Science.gov (United States)

    Plesa, Ana-Catalina; Tosi, Nicola; Breuer, Doris

    2013-04-01

    Early in the history of terrestrial planets, the fractional crystallization of primordial magma oceans may have led to the formation of large scale chemical heterogeneities. These may have been preserved over the entire planetary evolution as suggested for Mars by the isotopic analysis of the so-called SNC meteorites. The fractional crystallization of a magma ocean leads to a chemical stratification characterized by a progressive enrichment in heavy elements from the core-mantle boundary to the surface. This results in an unstable configuration that causes the overturn of the mantle and the subsequent formation of a stable chemical layering. Assuming scaling parameters appropriate for Mars, we first performed simulations of 2D thermo-chemical convection in Cartesian geometry with the numerical code YACC [1]. We investigated systems heated either solely from below or from within by varying systematically the buoyancy ratio B, which measures the relative importance of chemical to thermal buoyancy, and the mantle rheology, by considering systems with constant, strongly temperature-dependent and plastic viscosity. We ran a large set of simulations spanning a wide parameter space in order to understand the basic physics governing the magma ocean cumulate overturn and its consequence on mantle dynamics. Moreover, we derived scaling laws that relate the time over which chemical heterogeneities can be preserved (mixing time) and the critical yield stress (maximal yield stress that allows the lithosphere to undergo brittle failure) to the buoyancy ratio. We have found that the mixing time increases exponentially with B, while the critical yield stress shows a linear dependence. We investigated then Mars' early thermo-chemical evolution using the code GAIA in a 2D cylindrical geometry [2] and assuming a detailed magma ocean crystallization sequence as obtained from geochemical modeling [3]. We used an initial composition profile adapted from [3], accounted for an exothermic

  3. 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.

  4. 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...

  5. A Remote and Virtual Synchrotron Beamline

    Science.gov (United States)

    Jackson, J. M.; Alp, E.; Sturhahn, W.

    2012-12-01

    National facilities offer one-of-a-kind opportunities to apply state-of-the-art experimental techniques to the pressing scientific problems of today. Yet, few students are able to experience research projects at national facilities due to limited accessibility caused in part by limited involvement in the local academic institution, constrained working areas at the experimental stations, and/or travel costs. We present a virtual and remote beam-line for Earth science studies using nuclear resonant and inelastic x-ray scattering methods at Sector 3 of the Advanced Photon Source at Argonne National Laboratory. Off-site students have the capability of controlling their measurements via secure internet connections and webcams. Students can access a 'view only mode' for ease of interaction and safety-control. More experienced users have exclusive control of the experiment and can remotely change variables within the experimental setup. Students may also access the virtual aspects these experiments by simulating certain conditions with our newly developed software. We evaluate such a tool by giving "before" and "after" assignments to students at different levels. These levels include high-school students from the Pasadena and greater Los Angeles area school districts, undergraduate students from Caltech's SURF/MURF program, and graduate students at Caltech. We specifically target underrepresented groups. Our results thus far show that the capabilities offered by our remote and virtual beamline show improved knowledge and understanding of applying experimental-based studies at the synchrotron to solve problems in the Earth sciences.

  6. 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.

  7. G4beamline Particle Tracking in Matter Dominated Beam Lines

    Energy Technology Data Exchange (ETDEWEB)

    T.J. Roberts, K.B. Beard, S. Ahmed, D. Huang, D.M. Kaplan

    2011-03-01

    The G4beamline program is a useful and steadily improving tool to quickly and easily model beam lines and experimental equipment without user programming. It has both graphical and command-line user interfaces. Unlike most accelerator physics codes, it easily handles a wide range of materials and fields, being particularly well suited for the study of muon and neutrino facilities. As it is based on the Geant4 toolkit, G4beamline includes most of what is known about the interactions of particles with matter. We are continuing the development of G4beamline to facilitate its use by a larger set of beam line and accelerator developers. A major new feature is the calculation of space-charge effects. G4beamline is open source and freely available at http://g4beamline.muonsinc.com

  8. 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

  9. 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.

  10. Spatially organized dynamical states in chemical oscillator networks: synchronization, dynamical differentiation, and chimera patterns.

    Directory of Open Access Journals (Sweden)

    Mahesh Wickramasinghe

    Full Text Available Dynamical processes in many engineered and living systems take place on complex networks of discrete dynamical units. We present laboratory experiments with a networked chemical system of nickel electrodissolution in which synchronization patterns are recorded in systems with smooth periodic, relaxation periodic, and chaotic oscillators organized in networks composed of up to twenty dynamical units and 140 connections. The reaction system formed domains of synchronization patterns that are strongly affected by the architecture of the network. Spatially organized partial synchronization could be observed either due to densely connected network nodes or through the 'chimera' symmetry breaking mechanism. Relaxation periodic and chaotic oscillators formed structures by dynamical differentiation. We have identified effects of network structure on pattern selection (through permutation symmetry and coupling directness and on formation of hierarchical and 'fuzzy' clusters. With chaotic oscillators we provide experimental evidence that critical coupling strengths at which transition to identical synchronization occurs can be interpreted by experiments with a pair of oscillators and analysis of the eigenvalues of the Laplacian connectivity matrix. The experiments thus provide an insight into the extent of the impact of the architecture of a network on self-organized synchronization patterns.

  11. Fast X-ray imaging at beamline I13L at Diamond Light Source

    Science.gov (United States)

    De Fanis, A.; Pešić, Z. D.; Wagner, U.; Rau, C.

    2013-03-01

    The imaging branch of the dual-branch beamline I13L at Diamond Light Source has been operational since April 2012. This branch is dedicated to hard X-ray imaging (in-line phase contrast radiography and tomography, and full-field microscopy), with energies in the ranges 6-30keV. At present we aim to achieve spatial resolution of the order of 1 μm over a field of view of l-20mm2. This branch aims to excel at imaging experiment of fast dynamic processes, where it is of interest to have short exposure times and high frame rates. To accommodate for this, we prepared for the beamline to operate with "pink" beam to provide higher flux, an efficient detection system, and rapid data acquisition, transfer, and saving to storage. This contributed paper describes the present situation and illustrate the author's goal for the mid-future.

  12. 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…

  13. LNLS: light source, beamlines, end stations and scientific instrumentation

    Energy Technology Data Exchange (ETDEWEB)

    Vicentin, Flavio Cesar [Laboratorio Nacional de Luz Sincrotron (LNLS), Campinas, SP (Brazil)

    2012-07-01

    Full text: The LNLS is operational since 1997 and has a second-generation light source with a 1,37GeV electron storage ring and 2,08 keV critical energy. Besides the storage ring there are various beamlines installed mainly in magnetic dipoles, however were opened three beamlines based in insertion devices, wiggler and undulator. The LNLS is now operating with 16 beamlines which are open to the external user community: 9 of them are dedicated to structural studies and the other 7 to spectroscopic techniques. The beamlines devoted to structural studies involve X-ray diffraction (XRD1, XRD2, XPD and XDS), small-angle X-ray scattering (SAXS1 and SAXS2), protein crystallography (MX1 and MX2) and X-ray fluorescence (XRF). The beamlines dedicated to spectroscopic studies are X-ray absorption fine structure (XAFS1, XAFS2 and DXAS), soft X-ray spectroscopy (SXS), spherical grating monochromator (SGM), plane grating monochromator (PGM) and toroidal grating monochromator (TGM). Two more beamlines are expected to begin their operation in 2012: X-ray tomography and infrared spectroscopy. Each beamline has its own characteristics in terms of photon energy range, flux, resolution and beam size, but many of the optical elements and instrumentation are common to various beamlines and the main are mirrors, monochromators (crystal and diffraction grating), slits and filters. For X-ray and VUV spectroscopy, several experimental techniques can be explored including XAS, XMCD, XMLD, XPS, AES, UPS, XEOL, reflectivity and PePiCo. For that, these beamlines share different end stations and instrumentation that can be easily installed and commissioned for attend a specific experiment. (author)

  14. 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.

  15. Status of the crystallography beamlines at PETRA III

    Science.gov (United States)

    Burkhardt, Anja; Pakendorf, Tim; Reime, Bernd; Meyer, Jan; Fischer, Pontus; Stübe, Nicolas; Panneerselvam, Saravanan; Lorbeer, Olga; Stachnik, Karolina; Warmer, Martin; Rödig, Philip; Göries, Dennis; Meents, Alke

    2016-03-01

    Since 2013, three beamlines for macromolecular crystallography are available to users at the third-generation synchrotron PETRA III in Hamburg: P11, P13 and P14, the latter two operated by EMBL. Beamline P11 is operated by DESY and is equipped with a Pilatus 6M detector. Together with the photon flux of 2× 10^{13} ph/s provided by the very brilliant X-ray source of PETRA III, a full data set can be typically collected in less than 2min. P11 provides state-of-the-art microfocusing capabilities with beam sizes down to 1× 1 μ m2, which makes the beamline ideally suited for investigation of microcrystals and serial crystallography experiments. An automatic sample changer allows fast sample exchange in less than 20s, which enables high-throughput crystallography and fast crystal screening. For sample preparation, an S2 biosafety laboratory is available in close proximity to the beamline.

  16. 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.

  17. Chemical reaction dynamics of PeCB and TCDD decomposition: A tight-binding quantum chemical molecular dynamics study with first-principles parameterization

    Science.gov (United States)

    Suzuki, Ai; Selvam, Parasuraman; Kusagaya, Tomonori; Takami, Seiichi; Kubo, Momoji; Imamura, Akira; Miyamoto, Akira

    The decomposition reaction dynamics of 2,3,4,4',5-penta-chlorinated biphenyl (2,3,4,4',5-PeCB), 3,3',4,4',5-penta-chlorinated biphenyl (3,3',4,4',5-PeCB), and 2,3,7,8-tetra-chlorinated dibenzo-p-dioxin (2,3,7,8-TCDD) was clarified for the first time at atomic and electronic levels, using our novel tight-binding quantum chemical molecular dynamics method with first-principles parameterization. The calculation speed of our new method is over 5000 times faster than that of the conventional first-principles molecular dynamics method. We confirmed that the structure, energy, and electronic states of the above molecules calculated by our new method are quantitatively consistent with those by first-principles calculations. After the confirmation of our methodology, we investigated the decomposition reaction dynamics of the above molecules and the calculated dynamic behaviors indicate that the oxidation of the 2,3,4,4',5-PeCB, 3,3',4,4',5-PeCB, and 2,3,7,8-TCDD proceeds through an epoxide intermediate, which is in good agreement with the previous experimental reports and consistent with our static density functional theory calculations. These results proved that our new tight-binding quantum chemical molecular dynamics method with first-principles parameterization is an effective tool to clarify the chemical reaction dynamics at reaction temperatures.

  18. Experimental stations at I13 beamline at Diamond Light Source

    Science.gov (United States)

    Pešić, Z. D.; De Fanis, A.; Wagner, U.; Rau, C.

    2013-03-01

    The I13 beamline of Diamond Light Source has been operational since December 2011. The beamline encompass two fully independent branches devoted to coherent imaging experiments (coherent x-ray diffraction, coherent diffraction imaging and ptychography) and x-ray imaging (in-line phase contrast imaging, tomography and full-field microscopy). This paper gives an overview of the current status of experimental stations on both branches and outlines planned developments.

  19. Circular dichroism beamline B23 at the Diamond Light Source.

    Science.gov (United States)

    Hussain, Rohanah; Jávorfi, Tamás; Siligardi, Giuliano

    2012-01-01

    Synchrotron radiation circular dichroism (SRCD) is a well established technique in structural biology. The first UV-VIS beamline, dedicated to circular dichroism, at Diamond Light Source Ltd, a third-generation synchrotron facility in south Oxfordshire, UK, has recently become operational and it is now available for the user community. Herein the main characteristics of the B23 SRCD beamline, the ancillary facilities available for users, and some of the recent advances achieved are summarized.

  20. A new Mtest beamline for the 1999 fixed target run

    Energy Technology Data Exchange (ETDEWEB)

    C. N. Brown and T. R. Kobilarcik

    2000-05-18

    The beamline cryogenic system for the Meson area will not be run for the 1999 fixed target run. The current MTest (MT) beamline relies on cryogenic magnets. A non-cryogenic solution is proposed which can yield up to 1 x 10{sup 6} pions per cycle at 120 GeV/c per 1 x 10{sup 11} incident protons at 800 GeV/c.

  1. Vacuum Ultraviolet Laser Probe of Chemical Dynamics of Aerospace Relevance

    Science.gov (United States)

    2012-09-12

    valuable for modeling aerospace environments using the Direct Simulation Monte Carlo and Particles in Cell methods. Environments of interest to the...School of Chemical Biology and Biotechnology”, Shenzhen , China, Nov. 21, 2010. 29. C. Y. Ng, “The Role of Basic (Chemical) Research in Modern

  2. 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...

  3. From Beamline to Scanner with 225Ac

    Science.gov (United States)

    Robertson, Andrew K. H.; Ramogida, Caterina F.; Kunz, Peter; Rodriguez-Rodriguez, Cristina; Schaffer, Paul; Sossi, Vesna

    2016-09-01

    Due to the high linear energy transfer and short range of alpha-radiation, targeted radiation therapy using alpha-emitting pharmaceuticals that successfully target small disease clusters will kill target cells with limited harm to healthy tissue, potentially treating the most aggressive forms of cancer. As the parent of a decay chain with four alpha- and two beta-decays, 225Ac is a promising candidate for such a treatment. However, this requires retention of the entire decay chain at the target site, preventing the creation of freely circulating alpha-emitters that reduce therapeutic effect and increase toxicity to non-target tissues. Two major challenges to 225Ac pharmaceutical development exist: insufficient global supply, and the difficulty of preventing toxicity by retaining the entire decay chain at the target site. While TRIUMF works towards large-scale (C i amounts) production of 225Ac, we already use our Isotope Separation On-Line facility to provide small (overview of this research program and the journey of 225Ac from the beamline to the scanner. This research is funded by the Natural Sciences and Engineering Research Council of Canada.

  4. Status of the LBNE Neutrino Beamline

    CERN Document Server

    Papadimitriou, Vaia

    2011-01-01

    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 ~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 stat...

  5. 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.

  6. 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.

  7. 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...

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

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Wang; Zhu, Yuan; Cao, Jinzhen, E-mail: caoj@bjfu.edu.cn; Sun, Wenjing

    2015-01-01

    Highlights: • We studied the dynamic wetting behavior of thermally modified wood by wetting models. • We found lower wetting speed of water droplets on thermally modified wood surface. • Dynamic wetting behavior and surface chemical components show a strong correlation. - Abstract: In order to investigate the dynamic wetting behavior of thermally modified wood, Cathay poplar (Populus cathayana Rehd.) and Scots pine (Pinus sylvestris L.) samples were thermally modified in an oven at 160, 180, 200, 220 or 240 °C for 4 h in this study. The dynamic contact angles and droplet volumes of water droplets on modified and unmodified wood surfaces were measured by sessile drop method, and their changing rates (expression index: K value and wetting slope) calculated by wetting models were illustrated for mapping the dynamic wetting process. The surface chemical components were also measured by X-ray photoelectron spectroscopy analysis (XPS), thus the relationship between dynamic wetting behavior and chemical components of thermally modified wood were determined. The results indicated that thermal modification was capable of decreasing the dynamic wettability of wood, expressed in lowing spread and penetration speed of water droplets on wood surfaces. This change was more obvious with the increased heating temperature. The K values varied linearly with the chemical components parameter (mass loss, O/C ratio, and C{sub 1}/C{sub 2} ratio), indicating a strong correlation between dynamic wetting behavior and chemical components of thermally modified wood.

  9. Diamond beamline I07: a beamline for surface and interface diffraction.

    Science.gov (United States)

    Nicklin, Chris; Arnold, Tom; Rawle, Jonathan; Warne, Adam

    2016-09-01

    Beamline I07 at Diamond Light Source is dedicated to the study of the structure of surfaces and interfaces for a wide range of sample types, from soft matter to ultrahigh vacuum. The beamline operates in the energy range 8-30 keV and has two endstations. The first houses a 2+3 diffractometer, which acts as a versatile platform for grazing-incidence techniques including surface X-ray diffraction, grazing-incidence small- (and wide-) angle X-ray scattering, X-ray reflectivity and grazing-incidence X-ray diffraction. A method for deflecting the X-rays (a double-crystal deflector) has been designed and incorporated into this endstation, extending the surfaces that can be studied to include structures formed on liquid surfaces or at liquid-liquid interfaces. The second experimental hutch contains a similar diffractometer with a large environmental chamber mounted on it, dedicated to in situ ultrahigh-vacuum studies. It houses a range of complementary surface science equipment including a scanning tunnelling microscope, low-energy electron diffraction and X-ray photoelectron spectroscopy ensuring that correlations between the different techniques can be performed on the same sample, in the same chamber. This endstation allows accurate determination of well ordered structures, measurement of growth behaviour during molecular beam epitaxy and has also been used to measure coherent X-ray diffraction from nanoparticles during alloying.

  10. 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.

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

    Science.gov (United States)

    Tiwari, M. K.; Singh, A. K.; Das, Gangadhar; Chowdhury, Anupam; Lodha, G. S.

    2014-04-01

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

  12. 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…

  13. Emittance Measurement for Beamline Extension at the PET Cyclotron

    Directory of Open Access Journals (Sweden)

    Sae-Hoon Park

    2016-01-01

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

  14. The SLS Beamlines Data Acquisition and Control System

    CERN Document Server

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

    2001-01-01

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

  15. Agent-Based Chemical Plume Tracing Using Fluid Dynamics

    Science.gov (United States)

    Zarzhitsky, Dimitri; Spears, Diana; Thayer, David; Spears, William

    2004-01-01

    This paper presents a rigorous evaluation of a novel, distributed chemical plume tracing algorithm. The algorithm is a combination of the best aspects of the two most popular predecessors for this task. Furthermore, it is based on solid, formal principles from the field of fluid mechanics. The algorithm is applied by a network of mobile sensing agents (e.g., robots or micro-air vehicles) that sense the ambient fluid velocity and chemical concentration, and calculate derivatives. The algorithm drives the robotic network to the source of the toxic plume, where measures can be taken to disable the source emitter. This work is part of a much larger effort in research and development of a physics-based approach to developing networks of mobile sensing agents for monitoring, tracking, reporting and responding to hazardous conditions.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. Wide Dynamic Range CMOS Potentiostat for Amperometric Chemical Sensor

    OpenAIRE

    Wei-Song Wang; Wei-Ting Kuo; Hong-Yi Huang; Ching-Hsing Luo

    2010-01-01

    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 irreg...

  3. 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.

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

    Directory of Open Access Journals (Sweden)

    K. M. Mullaugh

    2013-03-01

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

  5. Current schemes for National Synchrotron Light Source UV beamlines

    Energy Technology Data Exchange (ETDEWEB)

    Williams, G.P.; Howells, M.R.; McKinney, W.R.

    1979-01-01

    We describe in some detail four beamlines proposed for the National Synchrotron Light Source uv ring at Brookhaven National Laboratory. Three grazing-incidence instruments, one of the plane grating Mijake type and two with toroidal gratings at grazing angles of 2-1/2/sup 0/ and 15/sup 0/ are described. Two normal incidence instruments, one using the source as entrance slit and accepting 75 milliradians horizontally are also discussed. In each case we have estimated the output fluxes expected from such beamlines.

  6. 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.

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

    Science.gov (United States)

    Wang, Wang; Zhu, Yuan; Cao, Jinzhen; Sun, Wenjing

    2015-01-01

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

  8. 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.

  9. 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.

  10. 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)

  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. 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.

  13. 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.

  14. 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.

  15. 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...

  16. 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.

  17. Design of a large acceptance, high efficiency energy selection system for the ELIMAIA beam-line

    Science.gov (United States)

    Schillaci, F.; Maggiore, M.; Andó, L.; Cirrone, G. A. P.; Cuttone, G.; Romano, F.; Scuderi, V.; Allegra, L.; Amato, A.; Gallo, G.; Korn, G.; Leanza, R.; Margarone, D.; Milluzzo, G.; Petringa, G.

    2016-08-01

    A magnetic chicane based on four electromagnetic dipoles is going to be realized by INFN-LNS to be used as an Energy Selection System (ESS) for laser driven proton beams up to 300 MeV and C6+ up to 70 MeV/u. The system will provide, as output, ion beams with a contrallable energy spread varying from 5% up to 20% according to the aperture slit size. Moreover, it has a very wide acceptance in order to ensure a very high transmission efficiency and, in principle, it has been designed to be used also as an active energy modulator. This system is the core element of the ELIMED (ELI-Beamlines MEDical and Multidisciplinary applications) beam transport, dosimetry and irradiation line that will be developed by INFN-LNS (It) and installed at the ELI-Beamlines facility in Prague (Cz). ELIMED will be the first user's open transport beam-line where a controlled laser-driven ion beam will be used for multidisciplinary research. The definition of well specified characteristics, both in terms of performance and field quality, of the magnetic chicane is crucial for the system realization, for the accurate study of the beam dynamics and for the proper matching with the Permanent Magnet Quadrupoles (PMQs) used as a collection system already designed. Here, the design of the magnetic chicane is described in details together with the adopted solutions in order to realize a robust system form the magnetic point of view. Moreover, the first preliminary transport simulations are also described showing the good performance of the whole beam line (PMQs+ESS).

  18. Microbeam MAD Beamline for Challenging Protein Crystallography in TPS

    Science.gov (United States)

    Liu, D. G.; Chao, C. H.; Chang, C. H.; Juang, J. M.; Liu, C. Y.; Chang, S. H.; Chang, C. F.; Chou, C. K.; Tseng, C. C.; Chiang, C. H.; Jean, Y. C.; Tang, M. T.; Chung, S. C.; Chang, S. L.

    2013-03-01

    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 #3 to #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.

  19. 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.

  20. The Diamond Beamline Controls and Data Acquisition Software Architecture

    Science.gov (United States)

    Rees, N.

    2010-06-01

    The software for the Diamond Light Source beamlines[1] is based on two complementary software frameworks: low level control is provided by the Experimental Physics and Industrial Control System (EPICS) framework[2][3] and the high level user interface is provided by the Java based Generic Data Acquisition or GDA[4][5]. EPICS provides a widely used, robust, generic interface across a wide range of hardware where the user interfaces are focused on serving the needs of engineers and beamline scientists to obtain detailed low level views of all aspects of the beamline control systems. The GDA system provides a high-level system that combines an understanding of scientific concepts, such as reciprocal lattice coordinates, a flexible python syntax scripting interface for the scientific user to control their data acquisition, and graphical user interfaces where necessary. This paper describes the beamline software architecture in more detail, highlighting how these complementary frameworks provide a flexible system that can accommodate a wide range of requirements.

  1. Third-Order Apochromatic Drift-Quadrupole Beamline

    CERN Document Server

    Balandin, V; Decking, W; Golubeva, N

    2012-01-01

    In this paper we present the design of a straight drift-quadrupole system which can transport certain beam ellipses (apochromatic beam ellipses) without influence of the second and of the third order chromatic and geometric aberrations of the beamline transfer map.

  2. 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.

  3. 北京同步辐射1W2B生物大分子束线双丝型BPM实时跟踪监测系统%Dynamic monitoring system with double-wire BPM of the macromolecular crystallography beamline 1W2B at BSRF

    Institute of Scientific and Technical Information of China (English)

    常广才; 郭娴; 石泓; 李明; 甘泉; 刘鹏

    2012-01-01

    同步辐射光束位置稳定性对光束强度至关重要,直接会影响到实验数据的质量,因此需要在实验过程中对光束位置进行实时监测.在同步辐射光束线上一般会使用双丝型的光束位置监测器(beam position monitor,BPM)扫描光束,获得光束的截面分布,同时在固定位置的双丝会对光束位置进行静态的实时监测.但是这种监测方式对于入射光束分布有特殊的要求,当光束较大地偏离原有位置时会对双丝BPM造成损伤的危险.北京同步辐射1W2B生物大分子实验站通过采用双丝型BPM实时动态跟踪监测方式,有效地解决了常规监测方式带来的光束分布和光敏丝损伤问题,为实验光束的稳定性研究提供了基础.%The stability of the synchrotron radiation (SR) beam's position is essential to beam flux, and it will also directly affect the quality of the experiment data. It is therefore necessary to monitor the beam position in real-time during the whole experiment. The double-wire type BPM (beam position monitor) is normally used to scan the beam profile and it can also monitor the beam position in a fixed position. But this kind of monitoring demands a special beam distribution because when the beam greatly deviates from the original position, the double-wire BPM might face the threat of damage. By means of the dynamic realtime tracking mode, 1W2B macromolecular beamline of BSRF (Beijing Synchrotron Radiation Facility) has solved the problems of the routine monitoring mode, such as beam distribution and the damage of the photosensitive wires, thus providing a basis for the study of beam stability.

  4. Single-molecule chemical reaction reveals molecular reaction kinetics and dynamics.

    Science.gov (United States)

    Zhang, Yuwei; Song, Ping; Fu, Qiang; Ruan, Mingbo; Xu, Weilin

    2014-06-25

    Understanding the microscopic elementary process of chemical reactions, especially in condensed phase, is highly desirable for improvement of efficiencies in industrial chemical processes. Here we show an approach to gaining new insights into elementary reactions in condensed phase by combining quantum chemical calculations with a single-molecule analysis. Elementary chemical reactions in liquid-phase, revealed from quantum chemical calculations, are studied by tracking the fluorescence of single dye molecules undergoing a reversible redox process. Statistical analyses of single-molecule trajectories reveal molecular reaction kinetics and dynamics of elementary reactions. The reactivity dynamic fluctuations of single molecules are evidenced and probably arise from either or both of the low-frequency approach of the molecule to the internal surface of the SiO2 nanosphere or the molecule diffusion-induced memory effect. This new approach could be applied to other chemical reactions in liquid phase to gain more insight into their molecular reaction kinetics and the dynamics of elementary steps.

  5. 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

  6. 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

  7. Simulating Quantum Chemical Dynamics with Improved Superconducting Qubits

    Science.gov (United States)

    Megrant, Anthony E.

    quantum dynamics resulting from a collision between Na and He atoms by encoding the problem into a time-dependent multi-qubit interaction. We compute a scattering cross section by measuring the probability of exciting the Na atom over a wide range of collision parameters. The scattering cross-section shows that there is a velocity where the excitation probability is maximized, in agreement with scattering experiments.

  8. 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.

  9. Brownian dynamics simulations of an idealized chemical reaction network under spatial confinement and crowding conditions

    CERN Document Server

    Bellesia, Giovanni

    2015-01-01

    We investigate, via Brownian dynamics simulations, the reaction dynamics of a simple, non-linear chemical network (the Willamowski-Rossler network) under spatial confinement and crowding conditions. Our results show that the presence of inert crowders has a non-nontrivial effect on the dynamics of the network and, consequently, that effective modeling efforts aiming at a general understanding of the behavior of biochemical networks in vivo should be stochastic in nature and based on an explicit representation of both spatial confinement and macromolecular crowding.

  10. 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.

  11. 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.

  12. Dynamic optimization of chemical cleaning in dead-end ultra filtration

    NARCIS (Netherlands)

    Zondervan, Edwin; Roffel, Brian

    2008-01-01

    In this paper a control strategy is formulated that minimizes the costs for a single chemical cleaning of a dead-end ultra filtration membrane. From the process model, the performance index and the constraints it can be derived that dynamic optimization will lead to a 'maximum effort control problem

  13. 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.

  14. 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.

  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. Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications.

    Science.gov (United States)

    Suleimanov, Yury V; Aoiz, F Javier; Guo, Hua

    2016-11-03

    This Feature Article presents an overview of the current status of ring polymer molecular dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to quantum transition-state theory. We then focus on its practical applications to prototypical chemical reactions in the gas phase, which demonstrate how accurate and reliable RPMD is for calculating thermal chemical reaction rate coefficients 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 rate coefficients. We also hope it will motivate further applications of RPMD to various chemical reactions.

  17. 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.

  18. Nonequilibrium Chemical Effects in Single-Molecule SERS Revealed by Ab Initio Molecular Dynamics Simulations

    Energy Technology Data Exchange (ETDEWEB)

    Fischer, Sean A.; Aprà, Edoardo; Govind, Niranjan; Hess, Wayne P.; El-Khoury, Patrick Z.

    2017-02-03

    Recent developments in nanophotonics have paved the way for achieving significant advances in the realm of single molecule chemical detection, imaging, and dynamics. In particular, surface-enhanced Raman scattering (SERS) is a powerful analytical technique that is now routinely used to identify the chemical identity of single molecules. Understanding how nanoscale physical and chemical processes affect single molecule SERS spectra and selection rules is a challenging task, and is still actively debated. Herein, we explore underappreciated chemical phenomena in ultrasensitive SERS. We observe a fluctuating excited electronic state manifold, governed by the conformational dynamics of a molecule (4,4’-dimercaptostilbene, DMS) interacting with a metallic cluster (Ag20). This affects our simulated single molecule SERS spectra; the time trajectories of a molecule interacting with its unique local environment dictates the relative intensities of the observable Raman-active vibrational states. Ab initio molecular dynamics of a model Ag20-DMS system are used to illustrate both concepts in light of recent experimental results.

  19. Advances on the Brazilian toroidal grating monochromator (TGM) beamline

    Energy Technology Data Exchange (ETDEWEB)

    Cavasso Filho, R.L. [Laboratorio Nacional de Luz Sincrotron, Box 6192, Campinas, SP 13084-971 (Brazil); Homem, M.G.P. [Laboratorio Nacional de Luz Sincrotron, Box 6192, Campinas, SP 13084-971 (Brazil); Landers, R. [Instituto de Fisica ' Gleb Wataghin' , Universidade Estadual de Campinas, Box 6165, Campinas, SP 13083-970 (Brazil); Naves de Brito, A. [Laboratorio Nacional de Luz Sincrotron, Box 6192, Campinas, SP 13084-971 (Brazil)]. E-mail: arnaldo@lnls.br

    2005-06-15

    We report on an important advance for the vacuum ultraviolet and soft X-ray TGM beamline at Laboratorio Nacional de Luz Sincrotron (LNLS). This beamline provides photons in the energy range 12-330 eV using three gratings. It is well known that TGMs deliver relatively high flux at these energies but harmonic contamination can be a serious problem. Of special interest for the users is the range between 12 and 21 eV covered by one of the gratings for studies of outer and inner valence ionization processes in gases as well as solids. Here, we report a solution to the harmonic contamination problems based on a noble gas phase filter combined with thin metal foil barriers.

  20. 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.

  1. 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.

  2. 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.

  3. Successful test of SPS-to-LHC beamline

    CERN Multimedia

    2004-01-01

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

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

    Science.gov (United States)

    Neumark, Daniel

    2013-03-01

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

  5. 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. Chemical Composition and Dynamics of the Upper Troposphere and the Lower Stratosphere: Overview of the Project

    Science.gov (United States)

    Sofieva, V. F.; Liu, C.; Huang, F.; Kyrola, E.; Liu, Y.; Ialongo, I.; Hakkarainen, J.; Zhang, Y.

    2016-08-01

    The DRAGON-3 cooperation study on the upper troposphere and the lower stratosphere (UTLS) is based on new satellite data and modern atmospheric models. The objectives of the project are: (i) assessment of satellite data on chemical composition in UTLS, (ii) dynamical and chemical structures of the UTLS and its variability, (iii) multi-scale variability of stratospheric ozone, (iv) climatology of the stratospheric aerosol layer and its variability, and (v) updated ozone climatology and its relation to tropopause/multiple tropopauses.In this paper, we present the main results of the project.

  7. State-to-state dynamics of elementary chemical reactions using Rydberg H-atom translational spectroscopy

    Science.gov (United States)

    Yang, Xueming

    In this review, a few examples of state-to-state dynamics studies of both unimolecular and bimolecular reactions using the H-atom Rydberg tagging TOF technique were presented. From the H2O photodissociation at 157 nm, a direction dissociation example is provided, while photodissociation of H2O at 121.6 has provided an excellent dynamical case of complicated, yet direct dissociation process through conical intersections. The studies of the O(1D) + H2 → OH + H reaction has also been reviewed here. A prototype example of state-to-state dynamics of pure insertion chemical reaction is provided. Effect of the reagent rotational excitation and the isotope effect on the dynamics of this reaction have also been investigated. The detailed mechanism for abstraction channel in this reaction has also been closely studied. The experimental investigations of the simplest chemical reaction, the H3 system, have also been described here. Through extensive collaborations between theory and experiment, the mechanism for forward scattering product at high collision energies for the H + HD reaction was clarified, which is attributed to a slow down mechanism on the top of a quantized barrier transition state. Oscillations in the product quantum state resolved different cross sections have also been observed in the H + D2 reaction, and were attributed to the interference of adiabatic transition state pathways from detailed theoretical analysis. The results reviewed here clearly show the significant advances we have made in the studies of the state-to-state molecular reaction dynamics.

  8. 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

  9. A review of dynamical resonances in A  +  BC chemical reactions

    Science.gov (United States)

    Ren, Zefeng; Sun, Zhigang; Zhang, Donghui; Yang, Xueming

    2017-02-01

    The concept of the transition state has played an important role in the field of chemical kinetics and reaction dynamics. Reactive resonances in the transition-state region can dramatically enhance the reaction probability; thus investigation of the reactive resonances has attracted great attention from chemical physicists for many decades. In this review, we mainly focus on the recent progress made in probing the elusive resonance phenomenon in the simple A  +  BC reaction and understanding its nature, especially in the benchmark F/Cl  +  H2 and their isotopic variants. The signatures of reactive resonances in the integral cross section, differential cross section (DCS), forward- and backward-scattered DCS, and anion photodetachment spectroscopy are comprehensively presented in individual prototype reactions. The dynamical origins of reactive resonances are also discussed in this review, based on information on the wave function in the transition-state region obtained by time-dependent quantum wave-packet calculations.

  10. 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.

  11. Effect of dynamic operation on chemical degradation of a polymer electrolyte membrane fuel cell

    Science.gov (United States)

    Jung, Minjae; Williams, Keith A.

    2011-03-01

    Dynamic operation is known as one of the factors for accelerating chemical degradation of the polymer electrolyte membrane in a polymer electrolyte membrane fuel cell (PEMFC). However, little effort has been made dealing with the quantification of the degradation process. In this investigation, cyclic current operation is carried out on a fuel cell system, and the frequency effect of cyclic operation on chemical degradation is investigated. The dynamic behavior of a fuel cell system is analyzed first with the modified Randles model, where the charge double layer is modeled by three components; a charge transfer resistance (Rct), and two RC cells for the Warburg impedance. After calculating each parameter value through exponential curve fitting, the dynamic behaviors of the three components are simulated using MATLAB Simulink®. Fluoride release as a function of the frequency of cyclic operation is evaluated by measuring the concentration of fluoride ion in effluent from a fuel cell exhaust. The frequency effect on chemical degradation is explained by comparing the simulated results and the fluoride release results. Two possible reasons for the accelerated degradation at cyclic operation are also suggested.

  12. Fast Atomic-Scale Chemical Imaging of Crystalline Materials and Dynamic Phase Transformations.

    Science.gov (United States)

    Lu, Ping; Yuan, Ren Liang; Ihlefeld, Jon F; Spoerke, Erik David; Pan, Wei; Zuo, Jian Min

    2016-04-13

    Atomic-scale phenomena fundamentally influence materials form and function that makes the ability to locally probe and study these processes critical to advancing our understanding and development of materials. Atomic-scale chemical imaging by scanning transmission electron microscopy (STEM) using energy-dispersive X-ray spectroscopy (EDS) is a powerful approach to investigate solid crystal structures. Inefficient X-ray emission and collection, however, require long acquisition times (typically hundreds of seconds), making the technique incompatible with electron-beam sensitive materials and study of dynamic material phenomena. Here we describe an atomic-scale STEM-EDS chemical imaging technique that decreases the acquisition time to as little as one second, a reduction of more than 100 times. We demonstrate this new approach using LaAlO3 single crystal and study dynamic phase transformation in beam-sensitive Li[Li0.2Ni0.2Mn0.6]O2 (LNMO) lithium ion battery cathode material. By capturing a series of time-lapsed chemical maps, we show for the first time clear atomic-scale evidence of preferred Ni-mobility in LNMO transformation, revealing new kinetic mechanisms. These examples highlight the potential of this approach toward temporal, atomic-scale mapping of crystal structure and chemistry for investigating dynamic material phenomena.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. Chemical and biological activity in open flows: A dynamical system approach

    Energy Technology Data Exchange (ETDEWEB)

    Tel, Tamas [Institute for Theoretical Physics, Eoetvoes University, P.O. Box 32, H-1518, Budapest (Hungary); Moura, Alessandro de [Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318, 05315-970, Sao Paulo, SP (Brazil); Grebogi, Celso [Instituto de Fisica, Universidade de Sao Paulo, Caixa Postal 66318, 05315-970, Sao Paulo, SP (Brazil) and Max-Plank-Institute for the Physics of Complex Systems, Noethnitzer Str. 38, D-01187 Dresden (Germany)]. E-mail: grebogi@if.usp.br; Karolyi, Gyoergy [Center for Applied Mathematics and Computational Physics, and Department of Structural Mechanics, Budapest University of Technology and Economics, Mueegyetem rkp. 3, H-1521, Budapest (Hungary)

    2005-07-01

    Chemical and biological processes often take place in fluid flows. Many of them, like environmental or microfluidical ones, generate filamentary patterns which have a fractal structure, due to the presence of chaos in the underlying advection dynamics. In such cases, hydrodynamical stirring strongly couples to the reactivity of the advected species: the outcome of the reaction is then typically different from that of the same reaction taking place in a well-mixed environment. Here we review recent progress in this field, which became possible due to the application of methods taken from dynamical system theory. We place special emphasis on the derivation of effective rate equations which contain singular terms expressing the fact that the reaction takes place on a moving fractal catalyst, on the unstable foliation of the reaction free advection dynamics.

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

    Science.gov (United States)

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

    2016-01-01

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

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

    Science.gov (United States)

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

    2016-01-01

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

  20. Wavefront propagation through the beamline designed for seeding the DESY XUV FEL

    CERN Document Server

    Reininger, R; Gürtler, P; Bahrdt, J

    2001-01-01

    A beamline designed to reduce the spectral bandwidth of the DESY XUV FEL is described. The beamline is intended to cover the wavelength range from 6.4 to 50 nm with three variable line spacing gratings. A plane mirror in front of the grating is used to maintain constant magnification in the dispersion direction. The electric field generated by the first undulator at three wavelengths, 6.4, 13, and 25 nm, is propagated through the beamline. The results show that the beamline has the resolution and imaging properties required for seeding the second undulator at these wavelengths.

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

    Science.gov (United States)

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

    2015-07-01

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

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

    Science.gov (United States)

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

    2016-03-21

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

  3. Dynamic Chemically Driven Dewetting, Spreading, and Self-Running of Sessile Droplets on Crystalline Silicon.

    Science.gov (United States)

    Arscott, Steve

    2016-12-06

    A chemically driven dewetting effect is demonstrated using sessile droplets of dilute hydrofluoric acid on chemically oxidized silicon wafers. The dewetting occurs as the thin oxide is slowly etched by the droplet and replaced by a hydrogen-terminated surface; the result of this is a gradual increase in the contact angle of the droplet with time. The time-varying work of adhesion is calculated from the time-varying contact angle; this corresponds to the changing chemical nature of the surface during dewetting and can be modeled by the well-known logistic (sigmoid) function often used for the modeling of restricted growth, in this case, the transition from an oxidized surface to a hydrogen-terminated silicon surface. The observation of the time-varying contact angle allows one to both measure the etch rate of the silicon oxide and estimate the hydrogenation rate as a function of HF concentration and wafer type. In addition to this, at a certain HF concentration, a self-running droplet effect is observed. In contrast, on hydrogen-terminated silicon wafers, a chemically induced spreading effect is observed using sessile droplets of nitric acid. The droplet spreading can also be modeled using a logistical function, where the restricted growth is the transition from hydrogen-terminated to a chemically induced oxidized silicon surface. The chemically driven dewetting and spreading observed here add to the methods available to study dynamic wetting (e.g., the moving three-phase contact line) of sessile droplets on surfaces. By slowing down chemical kinetics of the wetting, one is able to record the changing profile of the sessile droplet with time and gather information concerning the time-varying surface chemistry. The data also indicates a chemical interface hysteresis (CIH) that is compared to contact angle hysteresis (CAH). The approach can also be used to study the chemical etching and deposition behavior of thin films using liquids by monitoring the macroscopic

  4. 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.

  5. 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

  6. The polariser beamline at TRIUMF for nuclear structure physics

    Science.gov (United States)

    Voss, A.; Pearson, M. R.; Levy, C. D. P.; Billowes, J.; Buchinger, F.; Chow, K. H.; Crawford, J. E.; Hossein, M. D.; Kiefl, R. F.; Macfarlane, W. A.; Mané, E.; Morris, G. D.; Parolin, T. J.; Saadaoui, H.; Salman, Z.; Shelbaya, O. T. J.; Smadella, M.; Song, Q.; Wang, D.

    2011-10-01

    Originally built to provide polarised ion beams for condensed matter experiments, the polariser beamline at TRIUMF is coupled to both beta-NMR and beta-NQR spectrometers. In addition, the beam can be passed through a radio-frequency quadrupole cooler and buncher (RFQ) providing bunched beams. Recently, a laser spectroscopy and beta-NQR program was started to investigate the ground state structure of exotic nuclei. Results from recent experiments including zero-field beta-NQR studies to determine the quadrupole moment of the halo nucleus Li-11 and laser spectroscopy to determine the charge radius of Rb-74.

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

    Energy Technology Data Exchange (ETDEWEB)

    Campos, R.A.; Trava-Airoldi, V.J.; Corat, E.J. [Instituto Nacional de Pesquisas Espaciais (INPE), Sao Jose dos Campos, SP (Brazil); Bagnato, O.R. [Laboratorio Nacional de Luz Sincroton (LNLS), Campinas, SP (Brazil); Moro, J.R. [Instituto Federal de Educacao, Ciencia e Tecnologia de Sao Paulo (IFSP), SP (Brazil)

    2011-07-01

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

  8. 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.

  9. 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

  10. Ultrafast chemical reactions in shocked nitromethane probed with dynamic ellipsometry and transient absorption spectroscopy.

    Science.gov (United States)

    Brown, Kathryn E; McGrane, Shawn D; Bolme, Cynthia A; Moore, David S

    2014-04-10

    Initiation of the shock driven chemical reactions and detonation of nitromethane (NM) can be sensitized by the addition of a weak base; however, the chemical mechanism by which sensitization occurs remains unclear. We investigated the shock driven chemical reaction in NM and in NM sensitized with diethylenetriamine (DETA), using a sustained 300 ps shock driven by a chirped Ti:sapphire laser. We measured the solutions' visible transient absorption spectra and measured interface particle and shock velocities of the nitromethane solutions using ultrafast dynamic ellipsometry. We found there to be a volume-increasing reaction that takes place around interface particle velocity up = 2.4 km/s and up = 2.2 km/s for neat NM and NM with 5% DETA, respectively. The rate at which transient absorption increases is similar in all mixtures, but with decreasing induction times for solutions with increasing DETA concentrations. This result supports the hypothesis that the chemical reaction mechanisms for shocked NM and NM with DETA are the same. Data from shocked NM are compared to literature experimental and theoretical data.

  11. 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...

  12. 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.

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

    Science.gov (United States)

    Krishnan, Raishma; Puri, Sanjay

    2015-11-01

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

  14. Shock initiated thermal and chemical responses of HMX crystal from ReaxFF molecular dynamics simulation.

    Science.gov (United States)

    Zhou, Tingting; Song, Huajie; Liu, Yi; Huang, Fenglei

    2014-07-21

    To gain an atomistic-level understanding of the thermal and chemical responses of condensed energetic materials under thermal shock, we developed a thermal shock reactive dynamics (TS-RD) computational protocol using molecular dynamics simulation coupled with ReaxFF force field. β-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) was selected as a a target explosive due to its wide usage in the military and industry. The results show that a thermal shock initiated by a large temperature gradient between the "hot" region and the "cold" region results in thermal expansion of the particles and induces a thermal-mechanical wave propagating back and forth in the system with an averaged velocity of 3.32 km s(-1). Heat propagating along the direction of thermal shock leads to a temperature increment of the system and thus chemical reaction initiation. Applying a continuum reactive heat conduction model combined with the temperature distribution obtained from the RD simulation, a heat conduction coefficient is derived as 0.80 W m(-1) K(-1). The chemical reaction mechanisms during thermal shock were analyzed, showing that the reaction is triggered by N-NO2 bond breaking followed by HONO elimination and ring fission. The propagation rates of the reaction front and reaction center are obtained to be 0.069 and 0.038 km s(-1), based on the time and spatial distribution of NO2. The pressure effect on the thermal shock was also investigated by employing uniaxial compression before the thermal shock. We find that compression significantly accelerates thermal-mechanical wave propagation and heat conduction, resulting in higher temperature and more excited molecules and thus earlier initiation and faster propagation of chemical reactions.

  15. 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 ...

  16. In situ beamline analysis and correction of active optics.

    Science.gov (United States)

    Sutter, John; Alcock, Simon; Sawhney, Kawal

    2012-11-01

    At the Diamond Light Source, pencil-beam measurements have enabled long-wavelength slope errors on X-ray mirror surfaces to be examined under ultra-high vacuum and beamline mounting without the need to remove the mirror from the beamline. For an active mirror an automated procedure has been implemented to calculate the actuator settings that optimize its figure. More recently, this in situ pencil-beam method has been applied to additional uses for which ex situ measurements would be inconvenient or simply impossible. First, it has been used to check the stability of the slope errors of several bimorph mirrors at intervals of several weeks or months. Then, it also proved useful for the adjustment of bender and sag compensation actuators on mechanically bent mirrors. Fits to the bending of ideal beams have been performed on the slope errors of a mechanically bent mirror in order to distinguish curvatures introduced by the bending actuators from gravitational distortion. Application of the optimization procedure to another mechanically bent mirror led to an improvement of its sag compensation mechanism.

  17. 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.

  18. On-line Dynamic Model Correction Based Fault Diagnosis in Chemical Processes

    Institute of Scientific and Technical Information of China (English)

    田文德; 孙素莉

    2007-01-01

    A novel fault detection and diagnosis method was proposed,using dynamic simulation to monitor chemical process and identify faults when large tracking deviations occur.It aims at parameter failures,and the parameters are updated via on-line correction.As it can predict the trend of process and determine the existence of malfunctions simultaneously,this method does not need to design problem-specific observer to estimate unmeasured state variables.Application of the proposed method is presented on one water tank and one aromatization reactor,and the results are compared with those from the traditional method.

  19. 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.

  20. Influence of the work of adhesion on the dynamic wetting of chemically heterogeneous surfaces.

    Science.gov (United States)

    Ray, Santanu; Sedev, Rossen; Priest, Craig; Ralston, John

    2008-11-18

    The velocity dependence of the dynamic contact angle for a glycerol-water mixture wetting two different chemically heterogeneous surfaces (mixed thiols on gold and partially methylated titania, 16 samples in all) was studied. The molecular kinetic theory (MKT) of wetting was used to interpret the dynamic contact angle data. The equilibrium displacement frequency ( K 0) was predominantly determined by the viscous contribution from the bulk liquid, with a minor contribution from the surface. The mean distance between surface sites (lambda) decreased with increasing work of adhesion. The contact line friction coefficient zeta 0 was found to vary exponentially with the work of adhesion, enabling the unit flow volume of the liquid to be obtained.

  1. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Rabitz, H.

    1992-01-01

    The forward aspects of the research were concerned with mapping the relation between input potential surface structure, and laboratory dynamical and kinetic observables. The research on inverse analysis complemented the forward analysis studies; objective was to develop algorithms for inversion of quality laboratory data, back to underlying potential surfaces. 24 items of research in molecular dynamics and chemical kinetics are reported. The following collisions/reactions were studied: H + H[sub 2], He - H[sub 2], He - Xe/C(0001), thermal explosions, CO/H[sub 2]/O[sub 2], H[sub 2] + HD, H[sup +] + F([sup 2]P[sub 1/2]), He[sup +] + Ne(2p[sup 6]), Na + I, F + H[sub 2], CO - H[sub 2] - O[sub 2].

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

    Energy Technology Data Exchange (ETDEWEB)

    Rabitz, H.

    1991-01-01

    This research is concerned with the development and application of advanced analysis tools for studying dynamics, kinetics, and spectroscopic phenomena from a forward and inverse perspective. In particular, the forward problem is concerned with understanding how detailed interatomic potential information maps onto a hierarchy of chemical dynamic and kinetic observables. The inverse aspects of the research are concerned with exactly the reverse of this process, whereby we desire to understand how particular measurements project back to yield information regarding the potential surface. Thus, in the latter domain, our research is concerned with the development of theoretically based tools ultimately aimed at applications to the inversion of quality laboratory data for the extraction of microscopic potential information.

  4. Studying chemical reactions in biological systems with MBN Explorer: implementation of molecular mechanics with dynamical topology

    CERN Document Server

    Sushko, Gennady B; Verkhovtsev, Alexey V; Volkov, Sergey N; Solov'yov, Andrey V

    2015-01-01

    The concept of molecular mechanics force field has nowadays been widely accepted for studying various processes in biomolecular systems. In this paper we suggest a modification for the standard CHARMM force field, that permits simulations of systems with dynamically changing molecular topologies. The implementation of the modified force field was carried out in the popular program MBN Explorer, and, to support the development, in this paper we provide several case studies where dynamical topology is necessary. In particular, it is shown, that the modified molecular mechanics force field can be applied for studying processes where rupture of chemical bonds plays an essential role, e.g., in irradiation or collision induced damage, transformation and fragmentation processes involving biomolecular systems.

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

    Science.gov (United States)

    Svetina, Cristian; Grazioli, Cesare; Mahne, Nicola; Raimondi, Lorenzo; Fava, Claudio; Zangrando, Marco; Gerusina, Simone; Alagia, Michele; Avaldi, Lorenzo; Cautero, Giuseppe; de Simone, Monica; Devetta, Michele; Di Fraia, Michele; Drabbels, Marcel; Feyer, Vitaliy; Finetti, Paola; Katzy, Raphael; Kivimäki, Antti; Lyamayev, Viktor; Mazza, Tommaso; Moise, Angelica; Möller, Thomas; O'Keeffe, Patrick; Ovcharenko, Yevheniy; Piseri, Paolo; Plekan, Oksana; Prince, Kevin C; Sergo, Rudi; Stienkemeier, Frank; Stranges, Stefano; Coreno, Marcello; Callegari, Carlo

    2015-05-01

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

  6. CHEMICALS

    CERN Multimedia

    Medical Service

    2002-01-01

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

  7. 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.

  8. 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.

  9. Dynamics and Kinetics Study of "In-Water" Chemical Reactions by Enhanced Sampling of Reactive Trajectories.

    Science.gov (United States)

    Zhang, Jun; Yang, Y Isaac; Yang, Lijiang; Gao, Yi Qin

    2015-11-12

    High potential energy barriers and engagement of solvent coordinates set challenges for in silico studies of chemical reactions, and one is quite commonly limited to study reactions along predefined reaction coordinate(s). A systematic protocol, QM/MM MD simulations using enhanced sampling of reactive trajectories (ESoRT), is established to quantitatively study chemical transitions in complex systems. A number of trajectories for Claisen rearrangement in water and toluene were collected and analyzed, respectively. Evidence was found that the bond making and breaking during this reaction are concerted processes in solutions, preferentially through a chairlike configuration. Water plays an important dynamic role that helps stabilize the transition sate, and the dipole-dipole interaction between water and the solute also lowers the transition barrier. The calculated rate coefficient is consistent with the experimental measurement. Compared with water, the reaction pathway in toluene is "narrower" and the reaction rate is slower by almost three orders of magnitude due to the absence of proper interactions to stabilize the transition state. This study suggests that the "in-water" nature of the Claisen rearrangement in aqueous solution influences its thermodynamics, kinetics, as well as dynamics.

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

    Science.gov (United States)

    Srinivas, Niranjan

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

  11. Computational Cellular Dynamics Based on the Chemical Master Equation: A Challenge for Understanding Complexity.

    Science.gov (United States)

    Liang, Jie; Qian, Hong

    2010-01-01

    Modern molecular biology has always been a great source of inspiration for computational science. Half a century ago, the challenge from understanding macromolecular dynamics has led the way for computations to be part of the tool set to study molecular biology. Twenty-five years ago, the demand from genome science has inspired an entire generation of computer scientists with an interest in discrete mathematics to join the field that is now called bioinformatics. In this paper, we shall lay out a new mathematical theory for dynamics of biochemical reaction systems in a small volume (i.e., mesoscopic) in terms of a stochastic, discrete-state continuous-time formulation, called the chemical master equation (CME). Similar to the wavefunction in quantum mechanics, the dynamically changing probability landscape associated with the state space provides a fundamental characterization of the biochemical reaction system. The stochastic trajectories of the dynamics are best known through the simulations using the Gillespie algorithm. In contrast to the Metropolis algorithm, this Monte Carlo sampling technique does not follow a process with detailed balance. We shall show several examples how CMEs are used to model cellular biochemical systems. We shall also illustrate the computational challenges involved: multiscale phenomena, the interplay between stochasticity and nonlinearity, and how macroscopic determinism arises from mesoscopic dynamics. We point out recent advances in computing solutions to the CME, including exact solution of the steady state landscape and stochastic differential equations that offer alternatives to the Gilespie algorithm. We argue that the CME is an ideal system from which one can learn to understand "complex behavior" and complexity theory, and from which important biological insight can be gained.

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

    CERN Document Server

    Revaz, Yves

    2011-01-01

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

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

    Science.gov (United States)

    Saito, Nen; Sughiyama, Yuki; Kaneko, Kunihiko

    2016-09-07

    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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. Reaction mechanisms of aqueous monoethanolamine with carbon dioxide: a combined quantum chemical and molecular dynamics study.

    Science.gov (United States)

    Hwang, Gyeong S; Stowe, Haley M; Paek, Eunsu; Manogaran, Dhivya

    2015-01-14

    Aqueous monoethanolamine (MEA) has been extensively studied as a solvent for CO2 capture, yet the underlying reaction mechanisms are still not fully understood. Combined ab initio and classical molecular dynamics simulations were performed to revisit and identify key elementary reactions and intermediates in 25-30 wt% aqueous MEA with CO2, by explicitly taking into account the structural and dynamic effects. Using static quantum chemical calculations, we also analyzed in more detail the fundamental interactions involved in the MEA-CO2 reaction. We find that both the CO2 capture by MEA and solvent regeneration follow a zwitterion-mediated two-step mechanism; from the zwitterionic intermediate, the relative probability between deprotonation (carbamate formation) and CO2 removal (MEA regeneration) tends to be determined largely by the interaction between the zwitterion and neighboring H2O molecules. In addition, our calculations clearly demonstrate that proton transfer in the MEA-CO2-H2O solution primarily occurs through H-bonded water bridges, and thus the availability and arrangement of H2O molecules also directly impacts the protonation and/or deprotonation of MEA and its derivatives. This improved understanding should contribute to developing more comprehensive kinetic models for use in modeling and optimizing the CO2 capture process. Moreover, this work highlights the importance of a detailed atomic-level description of the solution structure and dynamics in order to better understand molecular mechanisms underlying the reaction of CO2 with aqueous amines.

  19. 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.

  20. Beam property studies in the PLS diagnostic beamline

    CERN Document Server

    Ko, I S; Seon, D K; Kim, C B; Lee, T Y

    1999-01-01

    A diagnostic beamline has been operated in the Pohang Light Source (PLS) storage ring for the diagnostics of electron and photon beam properties. It consists of two 1:1 imaging systems: a visible-light imaging system and a soft X-ray imaging system. We have measured the transverse and the longitudinal structures of beams by using a streak camera to obtain a visible image. Accurate transverse beam size have been measured to be 186 mu m horizontally and 43.1 mu m vertically by using soft X-ray images with minimum diffraction errors. The corresponding emittances are 11.7 nm-rad horizontally and 0.59 nm-rad vertically. By comparing the measured data with the design values, we confirmed that the PLS storage ring has reached its designed performance within an error of 3.3 % in the transverse direction.

  1. Lithography beamline design and exposure uniformity controlling and measuring

    Science.gov (United States)

    Qian, Shinan; Jiang, Dikui; Liu, Zewen; Chen, Qianhong; Kan, Ya; Liu, Wanpo

    1989-07-01

    The lithography beamline design of Hefei National Synchrotron Radiation Laboratory is presented. A scanning mirror is used to cut off short wavelength radiation and to expand the vertical exposure dimension to 50 mm. A thin beryllium window is installed before the scanning mirror to prevent the longer wavelength radiation from going through. An exposure chamber with a vacuum of 5×10E-7 Torr is located at 7 m downstream from the source point. Because there is no window at the entrance of the chamber, a differential pumping system is used. The scanning mirror is driven by a stepping motor which oscillates through a 1° angle. The required driving speed curve is determined by a computer in order to obtain a uniform exposure area. An in situ moiré fringe grating system is used to measure the uniformity of the motor speed.

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

    Energy Technology Data Exchange (ETDEWEB)

    Romano, F., E-mail: francesco.romano@lns.infn.it [Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali del Sud, Via Santa Sofia 62, Catania (Italy); Schillaci, F.; Cirrone, G.A.P.; Cuttone, G. [Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali del Sud, Via Santa Sofia 62, Catania (Italy); Scuderi, V. [Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali del Sud, Via Santa Sofia 62, Catania (Italy); ELI-Beamlines Project, Institute of Physics ASCR, v.v.i. (FZU), 182 21 Prague (Czech Republic); Allegra, L.; Amato, A.; Amico, A.; Candiano, G.; De Luca, G.; Gallo, G. [Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali del Sud, Via Santa Sofia 62, Catania (Italy); Giordanengo, S.; Guarachi, L. Fanola [Istituto Nazionale di Fisica Nucleare, Sezione di Torino, Via P. Giuria 1, Torino (Italy); Universita' di Torino, Dipartimento di Fisica, Via P. Giuria 1, Torino (Italy); Korn, G. [ELI-Beamlines Project, Institute of Physics ASCR, v.v.i. (FZU), 182 21 Prague (Czech Republic); Larosa, G. [Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali del Sud, Via Santa Sofia 62, Catania (Italy); Leanza, R. [Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali del Sud, Via Santa Sofia 62, Catania (Italy); Universita' di Catania, Dipartimento di Fisica e Astronomia, Via S. Sofia 64, Catania (Italy); Manna, R.; Marchese, V. [Istituto Nazionale di Fisica Nucleare, Laboratori Nazionali del Sud, Via Santa Sofia 62, Catania (Italy); Marchetto, F. [Istituto Nazionale di Fisica Nucleare, Sezione di Torino, Via P. Giuria 1, Torino (Italy); Margarone, D. [ELI-Beamlines Project, Institute of Physics ASCR, v.v.i. (FZU), 182 21 Prague (Czech Republic); and others

    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.

  3. ThermoData engine (TDE): software implementation of the dynamic data evaluation concept. 4. Chemical reactions.

    Science.gov (United States)

    Diky, Vladimir; Chirico, Robert D; Kazakov, Andrei F; Muzny, Chris D; Frenkel, Michael

    2009-12-01

    ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported recently in this journal. This paper describes the first application of this concept to the evaluation of thermodynamic properties for chemical reactions. Reaction properties evaluated are the enthalpies, entropies, Gibbs energies, and thermodynamic equilibrium constants. Details of key considerations in the critical evaluation of enthalpies of formation and of standard entropies for organic compounds are discussed in relation to their application in the calculation of reaction properties. Extensions to the class structure of the program are described that allow close linkage between the derived reaction properties and the underlying pure-component properties. Derivation of pure-component enthalpies of formation and of standard entropies through the use of directly measured reaction properties (enthalpies of reaction and equilibrium constants) is described. Directions for future enhancements are outlined.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. Chemical and dynamical impacts of stratospheric sudden warmings on Arctic ozone variability

    Science.gov (United States)

    Strahan, S. E.; Douglass, A. R.; Steenrod, S. D.

    2016-10-01

    We use the Global Modeling Initiative (GMI) chemistry and transport model with Modern-Era Retrospective Analysis for Research and Applications (MERRA) meteorological fields to quantify heterogeneous chemical ozone loss in Arctic winters 2005-2015. Comparisons to Aura Microwave Limb Sounder N2O and O3 observations show the GMI simulation credibly represents the transport processes and net heterogeneous chemical loss necessary to simulate Arctic ozone. We find that the maximum seasonal ozone depletion varies linearly with the number of cold days and with wave driving (eddy heat flux) calculated from MERRA fields. We use this relationship and MERRA temperatures to estimate seasonal ozone loss from 1993 to 2004 when inorganic chlorine levels were in the same range as during the Aura period. Using these loss estimates and the observed March mean 63-90°N column O3, we quantify the sensitivity of the ozone dynamical resupply to wave driving, separating it from the sensitivity of ozone depletion to wave driving. The results show that about 2/3 of the deviation of the observed March Arctic O3 from an assumed climatological mean is due to variations in O3 resupply and 1/3 is due to depletion. Winters with a stratospheric sudden warming (SSW) before mid-February have about 1/3 the depletion of winters without one and export less depletion to the midlatitudes. However, a larger effect on the spring midlatitude ozone comes from dynamical differences between warm and cold Arctic winters, which can mask or add to the impact of exported depletion.

  10. Performance tests of an AGIPD 0.4 assembly at the beamline P10 of PETRA III

    Science.gov (United States)

    Becker, J.; Marras, A.; Klyuev, A.; Westermeier, F.; Trunk, U.; Graafsma, H.

    2013-06-01

    The Adaptive Gain Integrating Pixel Detector (AGIPD) is a novel detector system, currently under development by a collaboration of DESY, the Paul Scherrer Institute in Switzerland, the University of Hamburg and the University of Bonn, and is primarily designed for use at the European XFEL. To verify key features of this detector, an AGIPD 0.4 test chip assembly was tested at the P10 beamline of the PETRA III synchrotron at DESY. The test chip successfully imaged both the direct synchrotron beam and single 7.05 keV photons at the same time, demonstrating the large dynamic range required for XFEL experiments. X-ray scattering measurements from a test sample agree with standard measurements and show the chip's capability of observing dynamics at the microsecond time scale.

  11. Recent Major Improvements to the ALS Sector 5 MacromolecularCrystallography Beamlines

    Energy Technology Data Exchange (ETDEWEB)

    Morton, Simon A.; Glossinger, James; Smith-Baumann, Alexis; McKean, John P.; Trame, Christine; Dickert, Jeff; Rozales, Anthony; Dauz,Azer; Taylor, John; Zwart, Petrus; Duarte, Robert; Padmore, Howard; McDermott, Gerry; Adams, Paul

    2007-07-01

    Although the Advanced Light Source (ALS) was initially conceived primarily as a low energy (1.9GeV) 3rd generation source of VUV and soft x-ray radiation it was realized very early in the development of the facility that a multipole wiggler source coupled with high quality, (brightness preserving), optics would result in a beamline whose performance across the optimal energy range (5-15keV) for macromolecular crystallography (MX) would be comparable to, or even exceed, that of many existing crystallography beamlines at higher energy facilities. Hence, starting in 1996, a suite of three beamlines, branching off a single wiggler source, was constructed, which together formed the ALS Macromolecular Crystallography Facility. From the outset this facility was designed to cater equally to the needs of both academic and industrial users with a heavy emphasis placed on the development and introduction of high throughput crystallographic tools, techniques, and facilities--such as large area CCD detectors, robotic sample handling and automounting facilities, a service crystallography program, and a tightly integrated, centralized, and highly automated beamline control environment for users. This facility was immediately successful, with the primary Multiwavelength Anomalous Diffraction beamline (5.0.2) in particular rapidly becoming one of the foremost crystallographic facilities in the US--responsible for structures such as the 70S ribosome. This success in-turn triggered enormous growth of the ALS macromolecular crystallography community and spurred the development of five additional ALS MX beamlines all utilizing the newly developed superconducting bending magnets ('superbends') as sources. However in the years since the original Sector 5.0 beamlines were built the performance demands of macromolecular crystallography users have become ever more exacting; with growing emphasis placed on studying larger complexes, more difficult structures, weakly diffracting or

  12. On the convergence of complex Langevin dynamics: the three-dimensional XY model at finite chemical potential

    CERN Document Server

    Aarts, Gert

    2010-01-01

    The three-dimensional XY model is studied at finite chemical potential using complex Langevin dynamics. The validity of the approach is probed at small chemical potential using imaginary chemical potential and continuity arguments, and at larger chemical potential by comparison with the world line method. While complex Langevin works for larger beta, we find that it fails for smaller beta, in the region of the phase diagram corresponding to the disordered phase. Diagnostic tests are developed to identify symptoms correlated with incorrect convergence. We argue that the erroneous behaviour at smaller beta is not due to the sign problem, but rather resembles dynamics observed in complex Langevin simulations of simple models with complex noise.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. Classical molecular dynamics and ab initio simulations of chemical-mechanical polishing of amorphous silica

    Science.gov (United States)

    Chagarov, Evgueni Anatolievich

    Chemical-mechanical polishing (CMP) is a widely accepted process in the semiconductor industry. Despite intense theoretical and experimental research on CMP, there is a serious lack of fundamental understanding of the physical-chemical processes of polishing. The present work is intended to investigate these fundamental processes on an atomistic level. To model CMP on the atomic scale, a model of the amorphous silica is prepared by applying Design of Experiments (DOE) techniques to systematically investigate molecular dynamics preparation. These simulations yield high-quality models of amorphous silica, which are in excellent agreement with experimental results and are defect-free. Molecular dynamics simulations are performed to investigate the mechanical deformation during CMP of silica for different geometries and relative velocities. The simulations clarify asperity shape evolution during the process of shear and reveal temperature distributions as a function of time. It is found that the ratio of radii of a particle and asperity strongly affects the amount of the material removed whereas the relative velocity has a weaker affect on it. During shear, a significant local temperature increase occurs. This temperature increase lasts for a short time (picoseconds), but it can have a major impact on the amount of material removed. It is found that there could be significant deposition of the material from the particle to the slab, which can fill surface trenches and thereby make the surface smoother. An analytic model is developed for describing the amount of material removed as a function of asperity and particle radii and relative velocity. Density-functional calculations of different surfaces of two silica polymorphs, alpha-quartz and beta-cristobalite, are performed. The surface energies are calculated as a function of oxygen partial pressure for several different surface reconstructions and terminations. The case of hydrogen passivation is investigated to

  18. 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.

  19. Perspective: On the relevance of slower-than-femtosecond time scales in chemical structural-dynamics studies

    Directory of Open Access Journals (Sweden)

    Philip Coppens

    2015-03-01

    Full Text Available A number of examples illustrate structural-dynamics studies of picosecond and slower photo-induced processes. They include molecular rearrangements and excitations. The information that can be obtained from such studies is discussed. The results are complementary to the information obtained from femtosecond studies. The point is made that all pertinent time scales should be covered to obtain comprehensive insight in dynamic processes of chemical and biological importance.

  20. 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

  1. I18--the microfocus spectroscopy beamline at the Diamond Light Source.

    Science.gov (United States)

    Mosselmans, J Frederick W; Quinn, Paul D; Dent, Andrew J; Cavill, Stuart A; Moreno, Sofia Diaz; Peach, Andrew; Leicester, Peter J; Keylock, Stephen J; Gregory, Simon R; Atkinson, Kirk D; Rosell, Josep Roque

    2009-11-01

    The design and performance of the microfocus spectroscopy beamline at the Diamond Light Source are described. The beamline is based on a 27 mm-period undulator to give an operable energy range between 2 and 20.7 keV, enabling it to cover the K-edges of the elements from P to Mo and the L(3)-edges from Sr to Pu. Micro-X-ray fluorescence, micro-EXAFS and micro-X-ray diffraction have all been achieved on the beamline with a spot size of approximately 3 microm. The principal optical elements of the beamline consist of a toroid mirror, a liquid-nitrogen-cooled double-crystal monochromator and a pair of bimorph Kirkpatrick-Baez mirrors. The performance of the optics is compared with theoretical values and a few of the early experimental results are summarized.

  2. I19, the small-molecule single-crystal diffraction beamline at Diamond Light Source.

    Science.gov (United States)

    Nowell, Harriott; Barnett, Sarah A; Christensen, Kirsten E; Teat, Simon J; Allan, David R

    2012-05-01

    The dedicated small-molecule single-crystal X-ray diffraction beamline (I19) at Diamond Light Source has been operational and supporting users for over three years. I19 is a high-flux tunable-wavelength beamline and its key details are described in this article. Much of the work performed on the beamline involves structure determination from small and weakly diffracting crystals. Other experiments that have been supported to date include structural studies at high pressure, studies of metastable species, variable-temperature crystallography, studies involving gas exchange in porous materials and structural characterizations that require analysis of the diffuse scattering between Bragg reflections. A range of sample environments to facilitate crystallographic studies under non-ambient conditions are available as well as a number of options for automation. An indication of the scope of the science carried out on the beamline is provided by the range of highlights selected for this paper.

  3. The EIS-TIMER beamline: transient grating spectroscopy at FERMI (Conference Presentation)

    Science.gov (United States)

    Svetina, Cristian

    2016-09-01

    FERMI, the Italian Free Electron Laser user facility, provides VUV/soft x-ray photons pulses with unprecedented high brilliance and coherence. The unique design of EIS-TIMER is conceived to exploit such kind of non-linear coherent experiments to probe collective vibrational and electronic properties of matter at the nanoscale. After the proof of principle experiment successfully carried out at the DiProI beamline employing a simplified and compact setup (mini-TIMER), the EIS-TIMER beamline has been installed and commissioned. The beamlines employs 24 mirrors and three photon beams in order to create a wide set of transient grating able to reach Q vectors so far impossible to probe. In the presentation the scientific case, the commissioning results as well as the future development of the beamline will be shown. The future project nano-TIMER will be described in detail with particular attention to it's unique optical scheme mainly composed by diffraction gratings.

  4. 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)

  5. 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.

  6. Current status of the CXI beamline at the PAL-XFEL

    Science.gov (United States)

    Park, Jaehyun; Kim, Sangsoo; Nam, Ki-Hyun; Kim, Bongsoo; Ko, In Soo

    2016-09-01

    The Pohang Accelerator Laboratory's X-ray free electron laser (PAL-XFEL) is a research facility currently under construction. It will provide ultra-bright (1 × 1012 photons/pulse at 12.4 keV) and ultra-short (10 - 60 femtosecond) X-ray pulses. The CXI (coherent X-ray imaging) hard X-ray experimental station is designed to deliver brilliant hard X-rays (2 - 20.4 keV) and to measure diffraction signals with a forward scattering geometry. It will not only offer imaging studies of biological, chemical and physical samples with the "diffraction-before-destruction" scheme, but also be helpful in high-field hard X-ray physics and material science. The scientific programs are currently aimed at serial femtosecond crystallography (SFX) and coherent diffraction imaging (CDI) for bio specimens, nano materials, etc. In this paper, we describe the beamline layout, beam diagnostics, X-ray focusing optics, sample environments and detector system at the CXI experimental hutch.

  7. 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...

  8. The Variable Polarization XUV Beamline P04 at PETRA III: Optics, mechanics and their performance

    Energy Technology Data Exchange (ETDEWEB)

    Viefhaus, Jens, E-mail: jens.viefhaus@desy.de [Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, 22607 Hamburg (Germany); Scholz, Frank; Deinert, Sascha; Glaser, Leif; Ilchen, Markus; Seltmann, Jörn; Walter, Peter [Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, 22607 Hamburg (Germany); Siewert, Frank, E-mail: frank.siewert@helmholtz-berlin.de [Helmholtz-Zentrum Berlin (HZB) für Materialien und Energie, Albert-Einstein-Straße 15, 12489 Berlin (Germany)

    2013-05-11

    The layout of the Variable Polarization XUV Beamline P04 at PETRA III is described with emphasis on selected examples of optics, mirrors and gratings. A precise characterization of the optics, their performance inside the holder and of the surrounding mechanics is presented. This also includes a detailed characterization of the different beamline mechanics as a whole (grating unit, exit slit unit, re-focusing unit) including the environment.

  9. 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.

  10. Current Status of the SANAEM RFQ Accelerator Beamline

    CERN Document Server

    Turemen, G; Ogur, S; Yildiz, V; Mete, O; Oz, S; Ozbey, A; Yildiz, H; Yaman, F; Akgun, Y; Alacakir, A; Bolukdemir, S; Bozbey, A; Sahin, A; Unel, G; Erhan, S

    2015-01-01

    The design and production studies of the proton beamline of SPP, which aims to acquire know-how on proton accelerator technology thru development of man power and serves as particle accelerator technologies test bench, continue at TAEK-SANAEM as a multi-phase project. For the first phase, 20 keV protons will be accelerated to 1.3 MeV by a single piece RFQ. Currently, the beam current and stability tests are ongoing for the Inductively Coupled Plasma ion source. The measured magnetic field maps of the Low Energy Beam Transport solenoids are being used for matching various beam configurations of the ion source to the RFQ by computer simulations. The installation of the low energy diagnostics box was completed in Q1 of 2015. The production of the RFQ cavity was started with aluminum 7075-T6 which will be subsequently coated by Copper to reduce the RF (Ohmic) losses. On the RF side, the development of the hybrid power supply based on solid state and tetrode amplifiers continues. All RF transmission components hav...

  11. 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...

  12. Status of the Design of the LBNE Neutrino Beamline

    CERN Document Server

    Andrews, R; Childress, S C; Moore, C D; Papadimitriou, V; Campbell, M R

    2013-01-01

    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 250 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 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 ~700 kW, however some of the parameters were chosen to be able to deal with a...

  13. 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.

  14. Neutrino Flux Prediction for the NuMI Beamline

    Energy Technology Data Exchange (ETDEWEB)

    Soplin, Leonidas Aliaga [Coll. William and Mary

    2016-01-01

    The determination of the neutrino flux in any conventional neutrino beam presents a challenge for the current and future short and long baseline neutrino experiments. The uncertainties associated with the production and attenuation of the hadrons in the beamline materials along with those associated with the beam optics have a big effect in the flux spectrum knowledge. For experiments like MINERvA, understanding the flux is crucial since it enters directly into every neutrino-nucleus cross-sections measurements. The foundation of this work is predicting the neutrino flux at MINERvA using dedicated measurements of hadron production in hadron-nucleus collisions and incorporating in-situ MINERvA data that can provide additional constraints. This work also includes the prospect for predicting the flux at other detectors like the NOvA Near detector. The procedure and conclusions of this thesis will have a big impact on future hadron production experiments and on determining the flux for the upcoming DUNE experiment.

  15. High efficiency diffraction grating for EUV lithography beamline monochromator

    Science.gov (United States)

    Voronov, D. L.; Warwick, T.; Gullikson, E. M.; Salmassi, F.; Naulleau, P.; Artemiev, N. A.; Lum, P.; Padmore, H. A.

    2016-09-01

    A blazed diffraction grating for the EUV lithography Beamline 12.0.1 of the Advanced Light Source has been fabricated using optical direct write lithography and anisotropic wet etching technology. A variable line spacing pattern was recorded on a photoresist layer and transferred to a hard mask layer of the grating substrate by a plasma etch. Then anisotropic wet etching was applied to shape triangular grating grooves with precise control of the ultralow blaze angle. Variation of the groove density along the grating length was measured with a Long Trace Profiler (LTP). Fourier analysis of the LTP data confirmed high groove placement accuracy of the grating. The grating coated with a Ru coating demonstrated diffraction efficiency of 69.6% in the negative first diffraction order which is close to theoretical efficiency at the wavelength of 13.5 nm. This work demonstrates an alternative approach to fabrication of highly efficient and precise x-ray diffraction gratings with ultra-low blaze angles.

  16. 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

  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. 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)

  19. Effect of a high strength chemical industry wastewater on microbial community dynamics and mesophilic methane generation.

    Science.gov (United States)

    Venkatakrishnan, Harish; Tan, Youming; Majid, Maszenan Bin Abdul; Pathak, Santosh; Sendjaja, Antonius Yudi; Li, Dongzhe; Liu, Jerry Jian Lin; Zhou, Yan; Ng, Wun Jern

    2014-04-01

    A high strength chemical industry wastewater was assessed for its impact on anaerobic microbial community dynamics and consequently mesophilic methane generation. Cumulative methane production was 251 mL/g total chemical oxygen demand removed at standard temperature and pressure at the end of 30 days experimental period with a highest recorded methane percentage of 80.6% of total biogas volume. Volatile fatty acids (VFAs) analysis revealed that acetic acid was the major intermediate VFAs produced with propionic acid accumulating over the experimental period. Quantitative analysis of microbial communities in the test and control groups with quantitative real time polymerase chain reaction highlighted that in the test group, Eubacteria (96.3%) was dominant in comparison with methanogens (3.7%). The latter were dominated by Methanomicrobiales and Methanobacteriales while Methanosarcinaceae in test groups increased over the experimental period, reaching a maximum on day 30. Denaturing gradient gel electrophoresis profile was performed, targeting the 16S rRNA gene of Eubacteria and Archaea, with the DNA samples extracted at 3 different time points from the test groups. A phylogenetic tree was constructed for the sequences using the neighborhood joining method. The analysis revealed that the presence of organisms resembling Syntrophomonadaceae could have contributed to increased production of acetic and propionic acid intermediates while decrease of organisms resembling Pelotomaculum sp. could have most likely contributed to accumulation of propionic acid. This study suggested that the degradation of organic components within the high strength industrial wastewater is closely linked with the activity of certain niche microbial communities within eubacteria and methanogens.

  20. Super-resolution chemical imaging with dynamic placement of plasmonic hotspots

    Science.gov (United States)

    Olson, Aeli P.; Ertsgaard, Christopher T.; McKoskey, Rachel M.; Rich, Isabel S.; Lindquist, Nathan C.

    2015-08-01

    We demonstrate dynamic placement of plasmonic "hotspots" for super-resolution chemical imaging via Surface Enhanced Raman Spectroscopy (SERS). A silver nanohole array surface was coated with biological samples and illuminated with a laser. Due to the large plasmonic field enhancements, blinking behavior of the SERS hotspots was observed and processed using a Stochastic Optical Reconstruction Microscopy (STORM) algorithm enabling localization to within 10 nm. However, illumination of the sample with a single static laser beam (i.e., a slightly defocused Gaussian beam) only produced SERS hotspots in fixed locations on the surface, leaving noticeable gaps in any final image. But, by using a spatial light modulator (SLM), the illumination profile of the beam could be altered, shifting any hotspots across the nanohole array surface in sub-wavelength steps. Therefore, by properly structuring an illuminating light field with the SLM, we show the possibility of positioning plasmonic hotspots over a metallic nanohole surface on-the-fly. Using this and our SERS-STORM imaging technique, we show potential for high-resolution chemical imaging without the noticeable gaps that were present with static laser illumination. Interestingly, even illuminating the surface with randomly shifting SLM phase profiles was sufficient to completely fill in a wide field of view for super-resolution SERS imaging of a single strand of 100-nm thick collagen protein fibrils. Images were then compared to those obtained with a scanning electron microscope (SEM). Additionally, we explored alternative methods of phase shifting other than holographic illumination through the SLM to create localization of hotspots necessary for SERS-STORM imaging.

  1. 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.

  2. 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.

  3. 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

  4. 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.

  5. 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.

  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. 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.

  8. Solving chemical dynamic optimization problems with ranking-based differential evolution algorithms

    Institute of Scientific and Technical Information of China (English)

    Xu Chen; Wenli Du; Feng Qian

    2016-01-01

    Dynamic optimization problems (DOPs) described by differential equations are often encountered in chemical engineering. Deterministic techniques based on mathematic programming become invalid when the models are non-differentiable or explicit mathematical descriptions do not exist. Recently, evolutionary algorithms are gaining popularity for DOPs as they can be used as robust alternatives when the deterministic techniques are in-valid. In this article, a technology named ranking-based mutation operator (RMO) is presented to enhance the previous differential evolution (DE) algorithms to solve DOPs using control vector parameterization. In the RMO, better individuals have higher probabilities to produce offspring, which is helpful for the performance enhancement of DE algorithms. Three DE-RMO algorithms are designed by incorporating the RMO. The three DE-RMO algorithms and their three original DE algorithms are applied to solve four constrained DOPs from the literature. Our simulation results indicate that DE-RMO algorithms exhibit better performance than previous non-ranking DE algorithms and other four evolutionary algorithms.

  9. 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...

  10. Chemical and Microbial Dynamics during Composting of Herbal Pharmaceutical Industrial Waste

    Directory of Open Access Journals (Sweden)

    Farhan Zameer

    2010-01-01

    Full Text Available A study was performed to analyze the dynamics of chemical, biochemical and microbial parameters during composting of herbal pharmaceutical waste. All the parameters were analyzed at three different intervals of composting (1st, 15th and 60th days. Temperature of the compost pile was initially high (46.2 °C and on 60th day it dropped to 33.3 °C. The pH of the sample was initially acidic (2.39 and with the progress of decomposition gradually changed to neutrality (7.55. Electrical conductivity (EC value was high (3.8 mS during last day of composting compared to other stages. The activity of degradative enzymes namely amylase, invertase and urease were initially high (4.1, 4.79 mg of glucose/g/h and 0.19 mg of ammonia/g/h respectively while it decreased with composting. The beneficial microbial load was initially low and very high at the last stages of decomposition. The bioassay studies using compost extracts revealed that the 60th day old sample was not phytotoxic in nature.

  11. 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.

  12. AI-BL1.0: a program for automatic on-line beamline optimization using the evolutionary algorithm.

    Science.gov (United States)

    Xi, Shibo; Borgna, Lucas Santiago; Zheng, Lirong; Du, Yonghua; Hu, Tiandou

    2017-01-01

    In this report, AI-BL1.0, an open-source Labview-based program for automatic on-line beamline optimization, is presented. The optimization algorithms used in the program are Genetic Algorithm and Differential Evolution. Efficiency was improved by use of a strategy known as Observer Mode for Evolutionary Algorithm. The program was constructed and validated at the XAFCA beamline of the Singapore Synchrotron Light Source and 1W1B beamline of the Beijing Synchrotron Radiation Facility.

  13. 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.

  14. 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.

  15. 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.

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

    Science.gov (United States)

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

    2016-02-01

    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 made use of the simulated Milky Way mass, fully-cosmological discs from Ramses Disc Environment Study (RaDES). We analysed 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 presented 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 ~1:1 take place (lasting ~3.2 ± 0.4 Gyr on average); ii) a quieter phase, when ~1:10 mergers take place (lasting ~4.4 ± 2.0 Gyr); and iii) a secular phase where the few mergers that take place have mass ratios below 1:100, which do not affect the disc properties (lasting ~5.5 ± 2.0 Gyr). The first two phases are able to kinematically heat the disc and produce a disc that is chemically mixed over its entire radial extension. Phase 2 ends with a final merger event (at time tjump) marking the onset of important radial differences in the AMR, AVR, and SAD. Conclusions: Inverted AMR trends in the outer parts of discs, for stars younger than tjump, are found as the combined effect of radial motions and star formation in satellites temporarily located in these outer parts. U-shaped stellar age profiles change to an old plateau (~10 Gyr) in the outer discs for the entire RaDES sample. This shape is a consequence of inside-out growth of the disc, radial motions of disc stars (inwards and outwards), and the accretion of old stars from satellites. We see comparable age profiles even when ignoring the influence of stellar migration due to the presence of early in

  17. 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.

  18. 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.

  19. High resolution neutron imaging capabilities at BOA beamline at Paul Scherrer Institut

    Energy Technology Data Exchange (ETDEWEB)

    Tremsin, A.S., E-mail: ast@ssl.berkeley.edu [Space Sciences Laboratory, University of California at Berkeley, Berkeley, CA 94720 (United States); Morgano, M.; Panzner, T.; Lehmann, E.; Filgers, U. [Paul Scherrer Institut, 5232 Villigen PSI (Switzerland); Vallerga, J.V.; McPhate, J.B.; Siegmund, O.H.W. [Space Sciences Laboratory, University of California at Berkeley, Berkeley, CA 94720 (United States); Feller, W.B. [NOVA Scientific, Inc., 10 Picker Rd., Sturbridge, MA 01566 (United States)

    2015-06-01

    The cold neutron spectrum of the Beamline for neutron Optics and other Applications (BOA) at Paul Scherrer Institut enables high contrast neutron imaging because neutron cross sections for many materials increase with neutron wavelength. However, for many neutron imaging applications, spatial resolution can be as important as contrast. In this paper the neutron transmission imaging capabilities of an MCP/Timepix detector installed at the BOA beamline are presented, demonstrating the possibilities for studying sub-20 µm features in various samples. In addition to conventional neutron radiography and microtomography, the high degree of neutron polarization at the BOA beamline can be very attractive for imaging of magnetic fields, as demonstrated by our measurements. We also show that a collimated cold neutron beamline combined with a high resolution detector can produce image artifacts, (e.g. edge enhancements) due to neutron refraction and scattering. The results of our experiments indicate that the BOA beamline is a valuable addition to neutron imaging facilities, providing improved and sometimes unique capabilities for non-destructive studies with cold neutrons.

  20. 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.

  1. 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.

  2. 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.

  3. XDS: a flexible beamline for X-ray diffraction and spectroscopy at the Brazilian synchrotron.

    Science.gov (United States)

    Lima, F A; Saleta, M E; Pagliuca, R J S; Eleotério, M A; Reis, R D; Fonseca Júnior, J; Meyer, B; Bittar, E M; Souza-Neto, N M; Granado, E

    2016-11-01

    The majority of the beamlines at the Brazilian Synchrotron Light Source Laboratory (LNLS) use radiation produced in the storage-ring bending magnets and are therefore currently limited in the flux that can be used in the harder part of the X-ray spectrum (above ∼10 keV). A 4 T superconducting multipolar wiggler (SCW) was recently installed at LNLS in order to improve the photon flux above 10 keV and fulfill the demands set by the materials science community. A new multi-purpose beamline was then installed at the LNLS using the SCW as a photon source. The XDS is a flexible beamline operating in the energy range between 5 and 30 keV, designed to perform experiments using absorption, diffraction and scattering techniques. Most of the work performed at the XDS beamline concentrates on X-ray absorption spectroscopy at energies above 18 keV and high-resolution diffraction experiments. More recently, new setups and photon-hungry experiments such as total X-ray scattering, X-ray diffraction under high pressures, resonant X-ray emission spectroscopy, among others, have started to become routine at XDS. Here, the XDS beamline characteristics, performance and a few new experimental possibilities are described.

  4. Investigation of the heat handling capabilities of DIII-D neutral beamline internal components

    Energy Technology Data Exchange (ETDEWEB)

    Phillips, J.C.; Baxi, C.B.; Hong, R.

    1993-10-01

    The current DIII-D neutral beam system is a nominal five second pulse length upgrade of a previous design rated for only 500 msec operation. While the ion sources are rated for 60 sec operation, in practice pulse lengths are limited both by the beamline internal components ability to handle the fraction of the power which is scraped off, and by the power supplies ability to provide pulse lengths of greater than 5 sec. This paper examines the capability of the existing DIII-D neutral beamline heat removing components both in terms of present and desired operating parameters. To date, at 2.5 MW per ion source, pulses are limited to 3.5 sec by beamline internal components, while at lower ratings of 2.0 MW per ion source, up to 5 sec pulses have been achieved. Recent advances and demonstration of the extraction of 3.5 MW per DIII-D ion source give an even wider window of operating conditions. A full series of beamline thermocouple data has been collected to determine the heat loading and implied surface temperatures for the various DIII-D neutral beamline internal components. These data will be presented along with an analysis of the needs for specific component upgrades, given a desire for 10 sec operation.

  5. 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.

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

    KAUST Repository

    Schmid, Marc R.

    2011-09-01

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

  7. 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...

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

    OpenAIRE

    Li, Minghua; Hikihara, Takashi

    2008-01-01

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

  9. Development of an online UV-visible microspectrophotometer for a macromolecular crystallography beamline.

    Science.gov (United States)

    Shimizu, Nobutaka; Shimizu, Tetsuya; Baba, Seiki; Hasegawa, Kazuya; Yamamoto, Masaki; Kumasaka, Takashi

    2013-11-01

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

  10. 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.

  11. 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.

  12. A double multilayer monochromator for the B16 Test beamline at the Diamond Light Source

    Science.gov (United States)

    Sawhney, K. J. S.; Dolbnya, I. P.; Scott, S. M.; Tiwari, M. K.; Preece, G. M.; Alcock, S. G.; Malandain, A. W.

    2011-09-01

    The B16 Test beamline at the Diamond Light Source is in user operation. It has been recently upgraded with the addition of a double multilayer monochromator (DMM), which provides further functionality and versatility to the beamline. The multilayer monochromator is equipped with two pairs of multilayer optics (Ni/B4C and Ru/B4C) to cover the wide photon energy range of 2 - 20 keV, with good efficiency. The DMM provides a broad bandpass / high flux operational mode for the beamline and, when used in tandem with the Si (111) double crystal monochromator, it gives a very high higher-order harmonics suppression. The design details of the DMM and the first commissioning results obtained using the DMM are presented.

  13. 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.

  14. 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.

  15. Laser-driven electron beamlines generated by coupling laser-plasma sources with conventional transport systems

    Energy Technology Data Exchange (ETDEWEB)

    Antici, P. [Istituto Nazionale di Fisica Nucleare (INFN), Laboratori Nazionali di Frascati, Via E. Fermi, 40, 00044 Frascati (Italy); SAPIENZA, University of Rome, Dip. SBAI, Via A. Scarpa 14, 00161 Rome (Italy); INFN - Sezione di Roma, c/o Dipartimento di Fisica - SAPIENZA, University of Rome, P.le Aldo Moro, 2 - 00185 Rome (Italy); Bacci, A.; Chiadroni, E.; Ferrario, M.; Rossi, A. R. [Istituto Nazionale di Fisica Nucleare (INFN), Laboratori Nazionali di Frascati, Via E. Fermi, 40, 00044 Frascati (Italy); Benedetti, C. [University of Bologna and INFN - Bologna (Italy); Lancia, L.; Migliorati, M.; Mostacci, A.; Palumbo, L. [SAPIENZA, University of Rome, Dip. SBAI, Via A. Scarpa 14, 00161 Rome (Italy); INFN - Sezione di Roma, c/o Dipartimento di Fisica - SAPIENZA, University of Rome, P.le Aldo Moro, 2 - 00185 Rome (Italy); Serafini, L. [INFN-Milan and Department of Physics, University of Milan, Via Celoria 16, 20133 Milan (Italy)

    2012-08-15

    Laser-driven electron beamlines are receiving increasing interest from the particle accelerator community. In particular, the high initial energy, low emittance, and high beam current of the plasma based electron source potentially allow generating much more compact and bright particle accelerators than what conventional accelerator technology can achieve. Using laser-generated particles as injectors for generating beamlines could significantly reduce the size and cost of accelerator facilities. Unfortunately, several features of laser-based particle beams need still to be improved before considering them for particle beamlines and thus enable the use of plasma-driven accelerators for the multiple applications of traditional accelerators. Besides working on the plasma source itself, a promising approach to shape the laser-generated beams is coupling them with conventional accelerator elements in order to benefit from both a versatile electron source and a controllable beam. In this paper, we perform start-to-end simulations to generate laser-driven beamlines using conventional accelerator codes and methodologies. Starting with laser-generated electrons that can be obtained with established multi-hundred TW laser systems, we compare different options to capture and transport the beams. This is performed with the aim of providing beamlines suitable for potential applications, such as free electron lasers. In our approach, we have analyzed which parameters are critical at the source and from there evaluated different ways to overcome these issues using conventional accelerator elements and methods. We show that electron driven beamlines are potentially feasible, but exploiting their full potential requires extensive improvement of the source parameters or innovative technological devices for their transport and capture.

  16. Laser-driven electron beamlines generated by coupling laser-plasma sources with conventional transport systems

    Science.gov (United States)

    Antici, P.; Bacci, A.; Benedetti, C.; Chiadroni, E.; Ferrario, M.; Rossi, A. R.; Lancia, L.; Migliorati, M.; Mostacci, A.; Palumbo, L.; Serafini, L.

    2012-08-01

    Laser-driven electron beamlines are receiving increasing interest from the particle accelerator community. In particular, the high initial energy, low emittance, and high beam current of the plasma based electron source potentially allow generating much more compact and bright particle accelerators than what conventional accelerator technology can achieve. Using laser-generated particles as injectors for generating beamlines could significantly reduce the size and cost of accelerator facilities. Unfortunately, several features of laser-based particle beams need still to be improved before considering them for particle beamlines and thus enable the use of plasma-driven accelerators for the multiple applications of traditional accelerators. Besides working on the plasma source itself, a promising approach to shape the laser-generated beams is coupling them with conventional accelerator elements in order to benefit from both a versatile electron source and a controllable beam. In this paper, we perform start-to-end simulations to generate laser-driven beamlines using conventional accelerator codes and methodologies. Starting with laser-generated electrons that can be obtained with established multi-hundred TW laser systems, we compare different options to capture and transport the beams. This is performed with the aim of providing beamlines suitable for potential applications, such as free electron lasers. In our approach, we have analyzed which parameters are critical at the source and from there evaluated different ways to overcome these issues using conventional accelerator elements and methods. We show that electron driven beamlines are potentially feasible, but exploiting their full potential requires extensive improvement of the source parameters or innovative technological devices for their transport and capture.

  17. 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.

  18. 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.

  19. Ultrafast infrared studies of chemical reaction dynamics in room-temperature liquids

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Haw [Univ. of California, Berkeley, CA (United States)

    1999-11-01

    Femtosecond infrared spectroscopy provides sufficient spectral and temporal resolution to support a detailed investigation of the early events of a photochemical reaction. Previously unreported transient species that arise as intermediates during the course of a reaction may have lifetimes that are too short for conventional characterization. For these species, quantum-mechanical (density functional theoretical and ab initio) electronic structure calculations provide invaluable insight into chemical properties including molecular structure and energetic. With the combination of experimental and theoretical results, it is possible to assemble a comprehensive picture of the reaction dynamics of a system that is intricately influenced by the surrounding solvent molecules. The mechanisms of several important organometallic reactions, such as alkane C– H bond activation by η3-Tp*Rh(CO), silane Si–H bond activation by η5-CpMn(CO)2 and η5-CpRe(CO)2, as well as chlorinated methane C–Cl bond cleavage by the Re(CO)5 radical are elucidated. The results demonstrate the importance of molecular morphology change (C–H and Si–H act ivat ion), solvent rearrangement (Si–H activation), intersystem crossing (Si–H activation), and solvent caging (C–Cl cleavage) in understanding the reactivity of the organometallic species, The nature of the apparent free-energy barrier for C–H, Si–H, and C–Cl bond activation reaction is found to be- cleavage of an alkane C–H bond, rearrangement of a silane molecule HSiR3 (R = alkyl group) from a nonreactive alkyl site to the reactive Si–H bond, and Cl atom transfer from a chlorinated methane molecule to Re(CO)5, respectively. These results support previous d initio calculations for C–H and Si–H bond activation reaction profiles which suggest that cleavage of an alkane C–H bond by a transition metal center, unlike that of a silane

  20. 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.

  1. BAMline: the first hard X-ray beamline at BESSY II

    Energy Technology Data Exchange (ETDEWEB)

    Goerner, W.; Hentschel, M.P.; Mueller, B.R. E-mail: bernd.mueller@bam.de; Riesemeier, H.; Krumrey, M.; Ulm, G.; Diete, W.; Klein, U.; Frahm, R

    2001-07-21

    The first hard X-ray beamline at BESSY II will be installed by BAM and PTB at a superconducting 7 T wavelength shifter. The main optical elements of the beamline are a Double-Multilayer-Monochromator and a Double-Crystal-Monochromator. The two devices can be used separately or in-line. Main applications of monochromatic radiation with photon energies up to 50 keV are X-ray fluorescence analysis, micro-computed tomography, X-ray topography, detector calibration and reflectometry. Calculable undispersed radiation up to 200 keV will be available for radiometric applications.

  2. 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.

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

    OpenAIRE

    2014-01-01

    A high resolution vacuum ultraviolet (HRVUV) beamline based on a 6.65 meter 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:Eu2+ 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, O2, N2O and SO2 are carried...

  4. CDApps: integrated software for experimental planning and data processing at beamline B23, Diamond Light Source

    Energy Technology Data Exchange (ETDEWEB)

    Hussain, Rohanah, E-mail: rohanah.hussain@diamond.ac.uk; Benning, Kristian; Javorfi, Tamas; Longo, Edoardo; Rudd, Timothy R.; Pulford, Bill; Siligardi, Giuliano, E-mail: rohanah.hussain@diamond.ac.uk [Diamond Light Source Ltd, Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE (United Kingdom)

    2015-01-31

    CDApps software at Diamond B23 SRCD beamline is presented. The B23 Circular Dichroism beamline at Diamond Light Source has been operational since 2009 and has seen visits from more than 200 user groups, who have generated large amounts of data. Based on the experience of overseeing the users’ progress at B23, four key areas requiring the most assistance are identified: planning of experiments and note-keeping; designing titration experiments; processing and analysis of the collected data; and production of experimental reports. To streamline these processes an integrated software package has been developed and made available for the users. The subsequent article summarizes the main features of the software.

  5. 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)

  6. SRX - a X-ray spectroscopy beamline with sub-100nm spatial resolution at NSLS-II

    Science.gov (United States)

    Thieme, J.

    2011-12-01

    J. Thieme, V. deAndrade, Y. Yao, J. Prietzel* (NSLS-II, Brookhaven National Laboratory, USA; *TU Munich, Germany) The new electron storage ring NSLS-II will be a source of synchrotron radiation with an unmatched low emittance. Such a facility is very well suited for hosting experiments in need of coherent radiation. One of first six beamlines to be constructed at NSLS-II will be a high resolution spectroscopy station, dedicated especially for environmental and geo-sciences. A canted setup of two undulators will serve as independent light sources for two branches of this beamline. One branch line is planned to address the energy range from 4.65 keV to 24 keV focusing the beam down to a small spot size with Kirkpatrick-Baez mirrors. The expected photon flux in the spot is in the range of above 10^13 phot/sec. A horizontally deflecting double crystal monochromator with maximum stability will ensure the possibility of spectroscopy with very high spectral resolution. The second branch is planned for reaching lower X-ray energies, addressing the range of 2 keV up to 15 keV, but with a higher spatial resolution. Using a Fresnel zoneplate, the spatial resolution aimed for is in the range of 30 nm. It can be expected that this branch would be attractive for more biological applications from environmental science due to the many elements of interest within that energy range. The experimental station will be designed to not only host X-ray fluorescence experiments but diffraction imaging experiments as well. The commissioning of this beamline will start in 2014, therefore a detailed design description will be presented here. As an example of what is achievable at this NSLS-II beamline we will present a spatially resolved study on the co-localization of iron and sulfur in a forest soil. The scientific topic to be addressed was to identify unambiguously the relationship between the speciation of iron and sulfur as a function of the chemical state of the surrounding soil when

  7. Coupled molecular dynamics-Monte Carlo model to study the role of chemical processes during laser ablation of polymeric materials.

    Science.gov (United States)

    Prasad, Manish; Conforti, Patrick F; Garrison, Barbara J

    2007-08-28

    The coarse grained chemical reaction model is enhanced to build a molecular dynamics (MD) simulation framework with an embedded Monte Carlo (MC) based reaction scheme. The MC scheme utilizes predetermined reaction chemistry, energetics, and rate kinetics of materials to incorporate chemical reactions occurring in a substrate into the MD simulation. The kinetics information is utilized to set the probabilities for the types of reactions to perform based on radical survival times and reaction rates. Implementing a reaction involves changing the reactants species types which alters their interaction potentials and thus produces the required energy change. We discuss the application of this method to study the initiation of ultraviolet laser ablation in poly(methyl methacrylate). The use of this scheme enables the modeling of all possible photoexcitation pathways in the polymer. It also permits a direct study of the role of thermal, mechanical, and chemical processes that can set off ablation. We demonstrate that the role of laser induced heating, thermomechanical stresses, pressure wave formation and relaxation, and thermochemical decomposition of the polymer substrate can be investigated directly by suitably choosing the potential energy and chemical reaction energy landscape. The results highlight the usefulness of such a modeling approach by showing that various processes in polymer ablation are intricately linked leading to the transformation of the substrate and its ejection. The method, in principle, can be utilized to study systems where chemical reactions are expected to play a dominant role or interact strongly with other physical processes.

  8. 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.

  9. Complex Langevin dynamics for dynamical QCD at nonzero chemical potential: a comparison with multi-parameter reweighting

    CERN Document Server

    Fodor, Z; Sexty, D; Török, C

    2015-01-01

    We study lattice QCD at non-vanishing chemical potential using the complex Langevin equation. We compare the results with multi-parameter reweighting both from $\\mu=0$ and phase quenched ensembles. We find a good agreement for lattice spacings below $\\approx$0.15 fm. On coarser lattices the complex Langevin approach breaks down. Four flavors of staggered fermions are used on $N_t=4, 6$ and 8 lattices. For one ensemble we also use two flavors to investigate the effects of rooting.

  10. 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...

  11. 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

  12. 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.

  13. Investigation of collisional effects within the bending magnet region of a DIII-D neutral beamline

    Energy Technology Data Exchange (ETDEWEB)

    Kessler, D.N.; Hong, R.; Kellman, D.H.

    1993-10-01

    The region between the pole faces of the DIII-D neutral beamline residual ion bending magnets is an area of transient high gas pressure which may cause beam defocusing and increased heating of beamline internal components due to collisional effects. An investigation of these effects helps in understanding residual ion trajectories and in providing information for studying in the beamline capability for operation with increased pulse duration. Examination of collisional effects, and of the possible existence of space charge blow-up, was carried out by injecting deuterium gas into the region between the magnet pole faces with rates varying from 0 to 18 torr-{ell}/sec. Thermocouple and waterflow calorimetry data were taken to measure the beamline component heating and beam powder deposition on the magnet pole shields, magnet louvers, ion dump, beam collimators, and calorimeter. Data was also taken at gas flow rates varying from 0 to 25 torr-{ell}/sec into the neutralizer cell and is compared with the magnet region gas injection data obtained. Results show that both collisional effects and space charge blow-up play a role in magnet region component heating and that neutralizer gas flow sufficiently reduces component heating without incurring unacceptable power losses through collisional effects.

  14. 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.

  15. 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.

  16. One-dimensional numerical simulation of shock wave propagation induced by vacuum accidents in a beamline

    Energy Technology Data Exchange (ETDEWEB)

    Takiya, Toshio; Terada, Yukihiro; Komura, Akio [Hitachi Zosen Corp., Osaka (Japan); Higashino, Fumio; Miyajima, Shinichi; Ando, Masami

    1997-05-01

    A simulation for shock wave propagation in a vacuum tube has been conducted from the viewpoint of protection from vacuum accidents in beamlines of a synchrotron radiation facility. Inserted devices in beamlines such as absorbers, slits, masks and beryllium windows were replaced with orifices installed in a shock tube as a simulation model. One-dimensional Euler`s equations with friction terms were used for estimating the effects on shock wave decay as well as the effects of friction along a tube on shock attenuation. The results indicated that the entrance diameter of the shock tube was an important parameter for determining the strength of shock waves generated by the expansion of gases at the tube entrance and that the friction effects were too large to delay the arrival time of shock waves at the end of a long tube. Moreover, shock wave propagation in a long beamline model based on the MR beamline in the National Laboratory for High Energy Physics was simulated for designing adequate protection from vacuum accidents. The present simulation provides necessary information for the design of a protection system for vacuum accidents in other facilities. (author)

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

    Science.gov (United States)

    Haris, K.; Singh, Param Jeet; Shastri, Aparna; Sunanda, K.; Babita, K.; Rao, S. V. N. Bhaskara; Ahmad, Shabbir; Tauheed, A.

    2014-12-01

    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:Eu2+ 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, O2, N2O and SO2 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.

  18. 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.

  19. Protein crystallography beamline BL2S1 at the Aichi synchrotron

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, Nobuhisa; Nagae, Takayuki; Yamada, Yusuke; Tomita, Ayana; Matsugaki, Naohiro; Tabuchi, Masao (Nagoya); (Photon)

    2017-01-01

    The protein crystallography beamline BL2S1, constructed at one of the 5 T superconducting bending-magnet ports of the Aichi synchrotron, is available to users associated with academic and industrial organizations. The beamline is mainly intended for use in X-ray diffraction measurements of single-crystals of macromolecules such as proteins and nucleic acids. Diffraction measurements for crystals of other materials are also possible, such as inorganic and organic compounds. BL2S1 covers the energy range 7–17 keV (1.8–0.7 Å) with an asymmetric-cut curved single-crystal monochromator [Ge(111) or Ge(220)], and a platinum-coated Si mirror is used for vertical focusing and as a higher-order cutoff filter. The beamline is equipped with a single-axis goniometer, a CCD detector, and an open-flow cryogenic sample cooler. Lastly, high-pressure protein crystallography with a diamond anvil cell can also be performed using this beamline.

  20. 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...

  1. TIME-RESOLVED INFRARED SPECTROSCOPY IN THE U121R BEAMLINE AT THE NSLS

    Energy Technology Data Exchange (ETDEWEB)

    CARR,G.L.; LAVEIGNE,J.D.; LOBO,R.P.S.M.; REITZE,D.H.; TANNER,D.B.

    1999-07-19

    A facility for performing time-resolved infrared spectroscopy has been developed at the NSLS, primarily at beamline U12IR. The pulsed IR light from the synchrotron is used to perform pump-probe spectroscopy. The authors present here a description of the facility and results for the relaxation of photoexcitations in both a semiconductor and superconductor.

  2. Protein crystallography beamline BL2S1 at the Aichi synchrotron

    Science.gov (United States)

    Watanabe, Nobuhisa; Nagae, Takayuki; Yamada, Yusuke; Tomita, Ayana; Matsugaki, Naohiro; Tabuchi, Masao

    2017-01-01

    The protein crystallography beamline BL2S1, constructed at one of the 5 T superconducting bending-magnet ports of the Aichi synchrotron, is available to users associated with academic and industrial organizations. The beamline is mainly intended for use in X-ray diffraction measurements of single-crystals of macromolecules such as proteins and nucleic acids. Diffraction measurements for crystals of other materials are also possible, such as inorganic and organic compounds. BL2S1 covers the energy range 7–17 keV (1.8–0.7 Å) with an asymmetric-cut curved single-crystal monochromator [Ge(111) or Ge(220)], and a platinum-coated Si mirror is used for vertical focusing and as a higher-order cutoff filter. The beamline is equipped with a single-axis goniometer, a CCD detector, and an open-flow cryogenic sample cooler. High-pressure protein crystallography with a diamond anvil cell can also be performed using this beamline. PMID:28009576

  3. 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

  4. 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.

  5. 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.

  6. 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

  7. Chemical Dynamic Thermodynamic Resolution and S/R Interconversion of Unprotected Unnatural Tailor-made α-Amino Acids.

    Science.gov (United States)

    Wang, Shuni; Zhou, Shengbin; Wang, Jiang; Nian, Yong; Kawashima, Aki; Moriwaki, Hiroki; Aceña, José L; Soloshonok, Vadim A; Liu, Hong

    2015-10-16

    Described here is an advanced, general method for purely chemical dynamic thermodynamic resolution and S/R interconversion of unprotected tailor-made α-amino acids (α-AAs) through intermediate formation of the corresponding nickel(II)-chelated Schiff bases. The method features virtually complete stereochemical outcome, broad substrate generality (35 examples), and operationally convenient conditions allowing for large-scale preparation of the target α-AAs in enantiomerically pure form. Furthermore, the new type of nonracemizable axially chiral ligands can be quantitatively recycled and reused, rendering the whole process economically and synthetically attractive.

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

    CERN Document Server

    1986-01-01

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

  9. 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.

  10. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Blank, David Andrew [Univ. of California, Berkeley, CA (United States)

    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.

  12. 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.

  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. 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…

  15. Developing a multimedia model of chemical dynamics in an urban area.

    Science.gov (United States)

    Diamond, M L; Priemer, D A; Law, N L

    2001-09-01

    A multimedia model has been developed to account for the movement of semi-volatile organic compounds (SOCs) in an urban environment. The model, based on a Level III fugacity model of D. Mackay (Multimedia Environmental Models: The Fugacity Approach, Lewis Publishers, Boca Raton, FL, 1991), consists of six compartments: air, surface water, sediment, soil, vegetation, and an organic film that coats impervious surfaces. The latter is a newly identified compartment into which gas-phase SOCs partition and particle-phase SOCs are believed to be efficiently captured (M.L. Diamond, S.E. Gingrich, K. Fertuck, B.E. McCarry, G.A. Stern, B. Billeck, B. Grift, D. Brooker, T.D. Yager, Environ. Sci. Technol., 34 (2000a), 2900-2908). The model, parameterized for downtown Toronto, Ontario, Canada, and run with an illustrative emission rate for selected polycyclic aromatic hydrocarbons and homologues of polychlorinated dibenzodioxins, indicates that the film achieves the highest concentrations among media but that soils are the greatest sink for all but the least hydrophobic chemicals. The film "reflects" the more volatile chemicals into air, facilitates removal to surface waters by wash-off, and provides a surface on which photolytic degradation can occur. As such, the film is a transient sink that increases chemical mobility in urban areas by increasing air concentrations and the cycling of these compounds between air and urban surfaces and increasing water concentrations. Vegetation also accumulates SOCs, a portion of which is transferred to soil that reduces chemical mobility.

  16. Material Cycles and Chemicals: Dynamic Material Flow Analysis of Contaminants in Paper Recycling

    DEFF Research Database (Denmark)

    Pivnenko, Kostyantyn; Laner, David; Astrup, Thomas Fruergaard

    2016-01-01

    This study provides a systematic approach for assessment of contaminants in materials for recycling. Paper recycling is used as an illustrative example. Three selected chemicals, bisphenol A (BPA), diethylhexyl phthalate (DEHP) and mineral oil hydrocarbons (MOHs), are evaluated within the paper...

  17. 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.

  18. 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.

  19. 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

  20. 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.

  1. 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.)

  2. Isotope effects in photodissociation: Chemical reaction dynamics and implications for atmospheres

    DEFF Research Database (Denmark)

    Jørgensen, Solvejg; Grage, Mette Marie-Louise; Nyman, Gunnar

    2008-01-01

    and implicitly involve the short time approximation. in the time-dependent methods the time-dependent Schrodinger equation is solved exactly and the method considers the effect of dynamics away from the Franck-Condon region. We illustrate the presented methods using small molecules (HCl, N2O, OCS and HCHO...

  3. 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.

  4. Molecular Mechanisms by Which Marine Phytoplankton Respond to Their Dynamic Chemical Environment

    Science.gov (United States)

    Palenik, Brian

    2015-01-01

    Marine scientists have long been interested in the interactions of marine phytoplankton with their chemical environments. Nutrient availability clearly controls carbon fixation on a global scale, but the interactions between phytoplankton and nutrients are complex and include both short-term responses (seconds to minutes) and longer-term evolutionary adaptations. This review outlines how genomics and functional genomics approaches are providing a better understanding of these complex interactions, especially for cyanobacteria and diatoms, for which the genome sequences of multiple model organisms are available. Transporters and related genes are emerging as the most likely candidates for biomarkers in stress-specific studies, but other genes are also possible candidates. One surprise has been the important role of horizontal gene transfer in mediating chemical-biological interactions.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-05-01

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

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

    Directory of Open Access Journals (Sweden)

    Daniel F. Miranda

    2014-05-01

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

  7. 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.

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

    Science.gov (United States)

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

    2013-12-01

    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 × 3 factorial scheme (composts × 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.

  9. Probing of Fast Chemical Dynamics at High Pressures and Temperatures using Pulsed Laser Techniques

    Science.gov (United States)

    2014-12-17

    and dissociation of ammonia at high pressure and high temperature, The Journal of Chemical Physics, (08 2012): 0. doi: 10.1063/1.4742340 Ross Howie...Alexander Goncharov, Mohammad F. Mahmood, Synthesis of Energetic Nitrogen and Hydrogen Compounds Using High Pressure and Multiphoton Absorption, Poster...27, 2014. Alexander Goncharov, High-pressure synthesis of novel materials with new bonding patterns and unusual stoichiometries, Invited talk

  10. Infrared Chemical Nano-Imaging: Accessing Structure, Coupling, and Dynamics on Molecular Length Scales

    Energy Technology Data Exchange (ETDEWEB)

    Muller, Eric A.; Pollard, Benjamin; Raschke, Markus Bernd

    2015-04-02

    This Perspective highlights recent advances in infrared vibrational chemical nano-imaging. In its implementations of scattering scanning near-field optical microscopy (s-SNOM) and photothermal-induced resonance (PTIR), IR nanospectroscopy provides few-nanometer spatial resolution for the investigation of polymer, biomaterial, and related soft-matter surfaces and nanostructures. Broad-band IR s-SNOM with coherent laser and synchrotron sources allows for chemical recognition with small-ensemble sensitivity and the potential for sensitivity reaching the single-molecule limit. Probing selected vibrational marker resonances, it gives access to nanoscale chemical imaging of composition, domain morphologies, order/disorder, molecular orientation, or crystallographic phases. Local intra- and intermolecular coupling can be measured through frequency shifts of a vibrational marker in heterogeneous environments and associated inhomogeneities in vibrational dephasing. In combination with ultrafast spectroscopy, the vibrational coherent evolution of homogeneous sub-ensembles coupled to their environment can be observed. Outstanding challenges are discussed in terms of extensions to coherent and multidimensional spectroscopies, implementation in liquid and in situ environments, general sample limitations, and engineering s-SNOM scanning probes to better control the nano-localized optical excitation and to increase sensitivity.

  11. Polynomial-time quantum algorithm for the simulation of chemical dynamics.

    Science.gov (United States)

    Kassal, Ivan; Jordan, Stephen P; Love, Peter J; Mohseni, Masoud; Aspuru-Guzik, Alán

    2008-12-02

    The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can be applied only to small systems. By contrast, we demonstrate that quantum computers could exactly simulate chemical reactions in polynomial time. Our algorithm uses the split-operator approach and explicitly simulates all electron-nuclear and interelectronic interactions in quadratic time. Surprisingly, this treatment is not only more accurate than the Born-Oppenheimer approximation but faster and more efficient as well, for all reactions with more than about four atoms. This is the case even though the entire electronic wave function is propagated on a grid with appropriately short time steps. Although the preparation and measurement of arbitrary states on a quantum computer is inefficient, here we demonstrate how to prepare states of chemical interest efficiently. We also show how to efficiently obtain chemically relevant observables, such as state-to-state transition probabilities and thermal reaction rates. Quantum computers using these techniques could outperform current classical computers with 100 qubits.

  12. 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.

  13. 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.

  14. Fe/C interactions during SWNT growth with C2 feedstock molecules: A quantum chemical molecular dynamics study.

    Science.gov (United States)

    Zheng, Guishan; Irle, Stephan; Morokuma, Keiji

    2006-05-01

    We are presenting the first quantum chemical molecular dynamics (QM/MD) model simulations for iron catalyzed single-walled carbon nanotube (SWNT) growth based on the density functional tight binding (DFTB) quantum chemical potential. As model systems, open-ended (10,10) armchair tube fragments were selected with 0, 10, and 20 Fe atoms attached in 1,4-positions on the open rims, and ensembles of randomly oriented C2 molecules were included to simulate carbon plasma feedstock molecules. Isokinetic trajectories at 1500 K to 3000 K show that divalent Fe increases the number of coordination partners with carbon and/or Fe, depending on the Fe concentration. Fe/C interactions weaken the tube sidewall due to electron transfer from Fe into antibonding carbon orbitals, and C2 addition occurs mainly in an Fe-C2-Fe bridge addition mechanism, while growth of polyyne chains characteristic for high-temperature carbon systems is suppressed in the presence of Fe on the rims of the growing SWNT. Our findings are the first quantum chemical evidence for the importance of intermetallic interactions during SWNT growth.

  15. Dynamic Passive Dosing for Studying the Biotransformation of Hydrophobic Organic Chemicals: Microbial Degradation as an Example

    DEFF Research Database (Denmark)

    Smith, Kilian E. C.; Rein, Arno; Trapp, Stefan

    2012-01-01

    and defined dissolved concentration range, and enables high compound turnover even at low concentrations to simplify end point measurement. As a case study, the biodegradation kinetics of two model HOCs by the bacterium Sphingomonas paucimobilis EPA505 were measured at defined dissolved concentrations ranging...... also similar for both PAHs, but decreased by around 2 orders of magnitude with increasing dissolved concentrations. Dynamic passive dosing is a useful tool for measuring biotransformation kinetics at realistically low and defined dissolved HOC concentrations....

  16. 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.

  17. 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.

  18. 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.

  19. Dynamic and Progressive Control of DNA Origami Conformation by Modulating DNA Helicity with Chemical Adducts.

    Science.gov (United States)

    Chen, Haorong; Zhang, Hanyu; Pan, Jing; Cha, Tae-Gon; Li, Shiming; Andréasson, Joakim; Choi, Jong Hyun

    2016-05-24

    DNA origami has received enormous attention for its ability to program complex nanostructures with a few nanometer precision. Dynamic origami structures that change conformation in response to environmental cues or external signals hold great promises in sensing and actuation at the nanoscale. The reconfiguration mechanism of existing dynamic origami structures is mostly limited to single-stranded hinges and relies almost exclusively on DNA hybridization or strand displacement. Here, we show an alternative approach by demonstrating on-demand conformation changes with DNA-binding molecules, which intercalate between base pairs and unwind DNA double helices. The unwinding effect modulates the helicity mismatch in DNA origami, which significantly influences the internal stress and the global conformation of the origami structure. We demonstrate the switching of a polymerized origami nanoribbon between different twisting states and a well-constrained torsional deformation in a monomeric origami shaft. The structural transformation is shown to be reversible, and binding isotherms confirm the reconfiguration mechanism. This approach provides a rapid and reversible means to change DNA origami conformation, which can be used for dynamic and progressive control at the nanoscale.

  20. 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.

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

    Science.gov (United States)

    Ortega Cisneros, Kelly; Smit, Albertus J; Laudien, Jürgen; Schoeman, David S

    2011-01-01

    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-exposed sandy

  2. REPRESENTING AEROSOL DYNAMICS AND PROPERTIES IN CHEMICAL TRANSPORT MODELS BY THE METHOD OF MOMENTS.

    Energy Technology Data Exchange (ETDEWEB)

    SCHWARTZ, S.E.; MCGRAW, R.; BENKOVITZ, C.M.; WRIGHT, D.L.

    2001-04-01

    Atmospheric aerosols, suspensions of solid or liquid particles, are an important multi-phase system. Aerosols scatter and absorb shortwave (solar) radiation, affecting climate (Charlson et al., 1992; Schwartz, 1996) and visibility; nucleate cloud droplet formation, modifying the reflectivity of clouds (Twomey et al., 1984; Schwartz and Slingo, 1996) as well as contributing to composition of cloudwater and to wet deposition (Seinfeld and Pandis, 1998); and affect human health through inhalation (NRC, 1998). Existing and prospective air quality regulations impose standards on concentrations of atmospheric aerosols to protect human health and welfare (EPA, 1998). Chemical transport and transformation models representing the loading and geographical distribution of aerosols and precursor gases are needed to permit development of effective and efficient strategies for meeting air quality standards, and for examining aerosol effects on climate retrospectively and prospectively for different emissions scenarios. Important aerosol properties and processes depend on their size distribution: light scattering, cloud nucleating properties, dry deposition, and penetration into airways of lungs. The evolution of the mass loading itself depends on particle size because of the size dependence of growth and removal processes. For these reasons it is increasingly recognized that chemical transport and transformation models must represent not just the mass loading of atmospheric particulate matter but also the aerosol microphysical properties and the evolution of these properties if aerosols are to be accurately represented in these models. If the size distribution of the aerosol is known, a given property can be evaluated as the integral of the appropriate kernel function over the size distribution. This has motivated the approach of determining aerosol size distribution, and of explicitly representing this distribution and its evolution in chemical transport models.

  3. Ultra-high performance mirror systems for the imaging and coherence beamline I13 at the Diamond Light Source

    Science.gov (United States)

    Wagner, U. H.; Alcock, S.; Ludbrook, G.; Wiatryzk, J.; Rau, C.

    2012-05-01

    I13L is a 250m long hard x-ray beamline (6 keV to 35 keV) currently under construction at the Diamond Light Source. The beamline comprises of two independent experimental endstations: one for imaging in direct space using x-ray microscopy and one for imaging in reciprocal space using coherent diffraction based imaging techniques. To minimise the impact of thermal fluctuations and vibrations onto the beamline performance, we are developing a new generation of ultra-stable beamline instrumentation with highly repeatable adjustment mechanisms using low thermal expansion materials like granite and large piezo-driven flexure stages. For minimising the beam distortion we use very high quality optical components like large ion-beam polished mirrors. In this paper we present the first metrology results on a newly designed mirror system following this design philosophy.

  4. National Synchrotron Light Source user`s manual: Guide to the VUV and x-ray beamlines. Fifth edition

    Energy Technology Data Exchange (ETDEWEB)

    Gmuer, N.F. [ed.

    1993-04-01

    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.

  5. In-vacuum sensors for the beamline components of the ITER neutral beam test facility

    Science.gov (United States)

    Dalla Palma, M.; Pasqualotto, R.; Sartori, E.; Spagnolo, S.; Spolaore, M.; Veltri, P.

    2016-11-01

    Embedded sensors have been designed for installation on the components of the MITICA beamline, the prototype ITER neutral beam injector (Megavolt ITER Injector and Concept Advancement), to derive characteristics of the particle beam and to monitor the component conditions during operation for protection and thermal control. Along the beamline, the components interacting with the particle beam are the neutralizer, the residual ion dump, and the calorimeter. The design and the positioning of sensors on each component have been developed considering the expected beam-surface interaction including non-ideal and off-normal conditions. The arrangement of the following instrumentation is presented: thermal sensors, strain gages, electrostatic probes including secondary emission detectors, grounding shunt for electrical currents, and accelerometers.

  6. 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.

  7. Small-angle X-ray scattering at the ESRF high-brillance beamline

    Energy Technology Data Exchange (ETDEWEB)

    Boesecke, P.; Diat, O. [European Synchrotron Radiation Facility (ESRF), 38 -Grenoble (France)

    1997-10-01

    The high-brilliance beamline (BL4/ID2) at the European synchrotron radiation facility (ESRF) in Grenoble has been constructed with the emphasis on time-resolved small-angle X-ray scattering and macromolecular crystallography. It has been open to users for two years. The beamline has opened up new areas in small-angle scattering research, facilitating (a) small-angle crystallography on structures with unit cells of several hundredths of nanometres, (b) overlap with the light scattering range for the study of optical systems, (c) high photon flux for time-resolved experiments and (d) a high spatial coherence allowing submicrometre imaging with X-rays. The set-up and the detector system of the small-angle scattering station are presented. A method for obtaining absolute scattering intensities is described. The parasitic background at the station is discussed in terms of absolute scattering intensities. (orig.). 22 refs.

  8. 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.

  9. 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.

  10. Design and analysis of a Be window for the APS diagnostics undulator beamline

    Energy Technology Data Exchange (ETDEWEB)

    Sheng, I.C.; Yang, B.X.; Sharma, S. [Argonne National Lab., IL (United States). Advanced Photon Source

    1997-06-01

    The design of a beryllium (Be) window for use under the extremely high heat load of an undulator beam is one of the challenges for third-generation synchrotron radiation beamlines. A novel design of a Be window is presented for the Advanced Photon Source (APS) diagnostics undulator beamline, whose beam has a peak power density of 150 W/mm{sup 2} (7 GeV/100 mA stored beam). The window has a double concave profile with a thickness of 0.5 mm at the center and is brazed to a water-cooled oxygen-free, high-conductivity (OFHC) copper manifold. Finite-element thermal analysis of the Be window is also presented.

  11. 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.

  12. 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.

  13. 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.)

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

    Science.gov (United States)

    Sliozberg, Yelena R.; Chantawansri, Tanya L.

    2016-05-01

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

  15. Closed Loop Adaptive Refinement of Dynamical Models for Complex Chemical Reactions

    Science.gov (United States)

    2008-06-26

    CH3Br, Ar + H2O are given below. 3.1 Cl− + CH3Br Reaction A global RS-HDMR input/output map for the SN2 reaction Cl− +CH3Br→ ClCH3 +Br − (9) 3 was...2257-2266. [16] Wang H. B., Hase W. L. (1996). Reaction path Hamiltonian analysis of the dynamics for Cl− + CH3Br→ ClCH3 + Br − SN2 nucleophilic... reaction Cl − + CH3Br → ClCH3 + Br −, J. Chem. Phys., 111(24), 10887- 10894. [18] Sun, L., Hase, W. L., Song, K. (2001). Trajectory studies of SN2

  16. Ultrahigh contrast from a frequency-doubled chirped-pulse-amplification beamline.

    Science.gov (United States)

    Hillier, David; Danson, Colin; Duffield, Stuart; Egan, David; Elsmere, Stephen; Girling, Mark; Harvey, Ewan; Hopps, Nicholas; Norman, Michael; Parker, Stefan; Treadwell, Paul; Winter, David; Bett, Thomas

    2013-06-20

    This paper describes frequency-doubled operation of a high-energy chirped-pulse-amplification beamline. Efficient type-I second-harmonic generation was achieved using a 3 mm thick 320 mm aperture KDP crystal. Shots were fired at a range of energies achieving more than 100 J in a subpicosecond, 527 nm laser pulse with a power contrast of 10(14).

  17. 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.

  18. 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).

  19. Radiation field characterization and shielding studies for the ELI Beamlines facility

    Science.gov (United States)

    Ferrari, A.; Amato, E.; Margarone, D.; Cowan, T.; Korn, G.

    2013-05-01

    The ELI (Extreme Light Infrastructure) Beamlines facility in the Czech Republic, which is planned to complete the installation in 2015, is one of the four pillars of the ELI European project. Several laser beamlines with ultrahigh intensities and ultrashort pulses are foreseen, offering versatile radiation sources in an unprecedented energy range: laser-driven particle beams are expected to range between 1 and 50 GeV for electrons and from 100 MeV up to 3 GeV for protons. The number of particles delivered per laser shot is estimated to be 109-1010 for the electron beams and 1010-1012 for the proton beams. The high energy and current values of the produced particles, together with the potentiality to operate at 10 Hz laser repetition rate, require an accurate study of the primary and secondary radiation fields to optimize appropriate shielding solutions: this is a key issue to minimize prompt and residual doses in order to protect the personnel, reduce the radiation damage of electronic devices and avoid strong limitations in the operational time. A general shielding study for the 10 PW (0.016 Hz) and 2 PW (10 Hz) laser beamlines is presented here. Starting from analytical calculations, as well as from dedicated simulations, the main electron and proton fields produced in the laser-matter interaction have been described and used to characterize the "source terms" in full simulations with the Monte Carlo code FLUKA. The secondary radiation fields have been then analyzed to assess a proper shielding. The results of this study and the proposed solutions for the beam dumps of the high energy beamlines, together with a cross-check analysis performed with the Monte Carlo code GEANT4, are presented.

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

    Energy Technology Data Exchange (ETDEWEB)

    Alcock, Simon G., E-mail: simon.alcock@diamond.ac.uk; Nistea, Ioana; Sutter, John P.; Sawhney, Kawal [Diamond Light Source, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE (United Kingdom); Fermé, Jean-Jacques; Thellièr, Christophe; Peverini, Luca [Thales-SESO, 305 rue Louis Armand, Pôle d’Activités d’Aix les Milles, Aix-en-Provence (France)

    2015-01-01

    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.

  1. A microtomography beamline at the Louisiana State University Center for Advanced Microstructures and Devices synchrotron

    Science.gov (United States)

    Ham, Kyungmin; Jin, Hua; Butler, Leslie G.; Kurtz, Richard L.

    2002-03-01

    A microtomography beamline has been recently assembled and is currently operating at the Louisiana State University's Center for Advanced Microstructures and Devices synchrotron (CAMD). It has been installed on a bending magnet white-light beamline at port 7A. With the storage ring operating at 1.5 GeV, this beamline has a maximum usable x-ray energy of ˜15 keV. The instrumentation consists of computer-controlled positioning stages for alignment and rotation, a CsI(Tl) phosphor screen, a reflecting mirror, a microscope objective (1:1, 1:4), and Linux/LabVIEW-controlled charge coupled device. With the 1:4 objective, the maximum spatial resolution is 2.25 μm. The positioning and image acquisition computers communicate via transfer control protocol/internet protocol (TCP/IP). A small G4/Linux cluster has been installed for the purpose of on-site reconstruction. Instrument, alignment and reconstruction programs are written in MATLAB, IDL, and C. The applications to date are many and we present several examples. Several biological samples have been studied as part of an effort on biological visualization and computation. Future improvements to this microtomography station include the addition of a double-multilayer monochromator, allowing one to evaluate the three-dimensional elemental composition of materials. Plans also include eventual installation at the CAMD 7 T wiggler beamline, providing x rays in excess of 50 keV to provide better penetration of higher mass-density materials.

  2. Optimizing the Stark-decelerator beamline for the trapping of cold molecules using evolutionary strategies

    CERN Document Server

    Gilijamse, J J; Hoekstra, S; De van Meerakker, S Y T; Meijer, G; Gilijamse, Joop J.; K\\"upper, Jochen; Hoekstra, Steven; Meerakker, Sebastiaan Y. T. van de; Meijer, Gerard

    2006-01-01

    We demonstrate feedback control optimization for the Stark deceleration and trapping of neutral polar molecules using evolutionary strategies. In a Stark-decelerator beamline pulsed electric fields are used to decelerate OH radicals and subsequently store them in an electrostatic trap. The efficiency of the deceleration and trapping process is determined by the exact timings of the applied electric field pulses. Automated optimization of these timings yields an increase of 40 % of the number of trapped OH radicals.

  3. Pulse generation and preamplification for long pulse beamlines of Orion laser facility.

    Science.gov (United States)

    Hillier, David I; Winter, David N; Hopps, Nicholas W

    2010-06-01

    We describe the pulse generation, shaping, and preamplification system for the nanosecond beamlines of the Orion laser facility. The system generates shaped laser pulses of up to approximately 1 J of 100 ps-5 ns duration with a programmable temporal profile. The laser has a 30th-power supergaussian spatial profile and is diffraction limited. The system is capable of imposing 2D smoothing by spectral dispersion upon the beam, which will produce a nonuniformity of 10% rms at the target.

  4. 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}.

  5. 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

  6. 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.

  7. The status of the macromolecular crystallography beamlines at the European Synchrotron Radiation Facility

    Science.gov (United States)

    Mueller-Dieckmann, Christoph; Bowler, Matthew W.; Carpentier, Philippe; Flot, David; McCarthy, Andrew A.; Nanao, Max H.; Nurizzo, Didier; Pernot, Petra; Popov, Alexander; Round, Adam; Royant, Antoine; de Sanctis, Daniele; von Stetten, David; Leonard, Gordon A.

    2015-04-01

    The European Synchrotron Radiation Facility (ESRF) is the oldest and most powerful 3rd generation synchrotron in Europe, providing X-rays to more than 40 experimental stations welcoming several thousand researchers per year. A major success story has been the ESRF's facilities for macromolecular crystallography (MX). These are grouped around 3 straight sections: On ID23 canted undulators accommodate ID23-1, a mini-focus tuneable energy end station and ID23-2, the world's first micro-focus beamline dedicated to MX; ID29 houses a single, mini-focus, tuneable energy end station; ID30 will provide three end stations for MX due in operation from mid-2014 to early 2015. Here, one branch of a canted X-ray source feeds two fixed-energy end stations (MASSIF-1, MASSIF-3). The second feeds ID30B, a variable focus, tuneable energy beamline. MASSIF-1 is optimised for automatic high-throughput experiments requiring a relatively large beam size at the sample position, MASSIF-3 is a high-intensity, micro-focus facility designed to complement ID23-2. All end stations are highly automated, equipped with sample mounting robots and large area, fast-readout photon-counting detectors. Experiment control and tracking is achieved via a combination of the MXCuBE2 graphical user interface and the ISPyB database, the former allowing user-friendly control of all beamline components, the latter providing data tracking before, after and during experiments.

  8. 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...

  9. Optimization of a general-purpose, actively scanned proton beamline for ocular treatments: Geant4 simulations.

    Science.gov (United States)

    Piersimoni, Pierluigi; Rimoldi, Adele; Riccardi, Cristina; Pirola, Michele; Molinelli, Silvia; Ciocca, Mario

    2015-03-08

    The Italian National Center for Hadrontherapy (CNAO, Centro Nazionale di Adroterapia Oncologica), a synchrotron-based hospital facility, started the treatment of patients within selected clinical trials in late 2011 and 2012 with actively scanned proton and carbon ion beams, respectively. The activation of a new clinical protocol for the irradiation of uveal melanoma using the existing general-purpose proton beamline is foreseen for late 2014. Beam characteristics and patient treatment setup need to be tuned to meet the specific requirements for such a type of treatment technique. The aim of this study is to optimize the CNAO transport beamline by adding passive components and minimizing air gap to achieve the optimal conditions for ocular tumor irradiation. The CNAO setup with the active and passive components along the transport beamline, as well as a human eye-modeled detector also including a realistic target volume, were simulated using the Monte Carlo Geant4 toolkit. The strong reduction of the air gap between the nozzle and patient skin, as well as the insertion of a range shifter plus a patient-specific brass collimator at a short distance from the eye, were found to be effective tools to be implemented. In perspective, this simulation toolkit could also be used as a benchmark for future developments and testing purposes on commercial treatment planning systems.

  10. 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.

  11. 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.

  12. A study on radiation shielding and safety analysis for a synchrotron radiation beamline

    Energy Technology Data Exchange (ETDEWEB)

    Asano, Yoshihiro [Japan Atomic Energy Research Inst., Kansai Research Establishment, Synchrotron Radiation Research Center, Mikazuhi, Hyogo (Japan)

    2001-03-01

    Methods of shielding design and safety analysis are presented for a beam-line of synchrotron radiation. This paper consists of the shielding and safety study of synchrotron radiation with extremely intense and low energy photon below several hundreds keV, and the study for the behavior of remarkable high-energy photons up to 8 GeV, which can creep into beam-lines. A new shielding design code, STAC8 was developed to estimate the leakage dose outside the beam line hutch (an enclosure of the beam, optical elements or experimental instruments) easily and quickly with satisfactory accuracy. The code can calculate consistently from sources of synchrotron radiation to dose equivalent outside hutches with considering the build up effect and polarization effect. Validity of the code was verified by comparing its calculations with those of Monte Carlo simulations and measurement results of the doses inside the hutch of the BL14C of Photon Factory in the High Energy Accelerator Research Organization (KEK), showing good agreements. The shielding design calculations using STAC8 were carried out to apply to the practical beam-lines with the considering polarization effect and clarified the characteristics of the typical beam-line of the third generation synchrotron radiation facility, SPring-8. In addition, the shielding calculations were compared with the measurement outside the shield wall of the bending magnet beam-line of SPring-8, and showed fairly good agreement. The new shielding problems, which have usually been neglected in shielding designs for existing synchrotron radiation facilities, are clarified through the analysis of the beam-line shielding of SPring-8. The synchrotron radiation from the SPring-8 has such extremely high-intensity involving high energy photons that the scattered synchrotron radiation from the concrete floor of the hutch, the ground shine, causes a seriously high dose. The method of effective shielding is presented. For the estimation of the gas

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

    Science.gov (United States)

    Alcock, Simon G; Nistea, Ioana; Sutter, John P; Sawhney, Kawal; Fermé, Jean Jacques; Thellièr, Christophe; Peverini, Luca

    2015-01-01

    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.

  14. Upgrades to the XRD1 beamline optics and endstation at the LNLS

    Science.gov (United States)

    Canova, H.; Fontoura, A.; Neuenschwander, R. T.; Diaz, B.; Rodella, C. B.

    2014-03-01

    XRD1 was the first X-ray diffraction beamline to be built at the LNLS and after approximately 12 years of operation it was substantially updated to improve beam stability, increase the reliability of the monochromator movement as well as provide an experimental hutch that would meet the demands of users. The improvements included the construction of an independent concrete slab below the mirror and monochromator to minimize the vibrations originating from the floor. In addition, the installation of new monochromator mechanisms as well as the replacement of the two Si(111) crystals were performed in order to attain higher precision, stability and reproducibility during operation. Moreover, the diffractometer was replaced by a 3-circle heavy duty diffractometer from Newport to collect XRD patterns primarily in capillary geometry. A robotic arm was installed for fast and automated replacement of samples as well as to secure a cryojet or a hot air blower in front of the sample during measurements. In addition, a housing equipped with 24 Mythen detectors was installed at the beamline allowing for extremely fast data acquisition. Another upgrade was the integration of motors and control systems from PXI National Instruments and Galil controllers with Phytron. These systems are crucial for the next upgrade that is underway at the beamline: enabling remote access for users to collect their measurements without the need to travel to the LNLS.

  15. Validation of Monte-Carlo simulations with measurements at the ICON beam-line at SINQ

    Energy Technology Data Exchange (ETDEWEB)

    Giller, L. [LRS, Physics Department, Ecole Polytechnique Federal de Lausanne, CH-1015 Lausanne (Switzerland); Filges, U. [LDM, NUM Department, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland)], E-mail: uwe.filges@psi.ch; Kuehne, G. [ASQ, NUM Department, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Wohlmuther, M. [ABE, GFA Department, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland); Zanini, L. [ASQ, NUM Department, Paul Scherrer Institut, CH-5232 Villigen PSI (Switzerland)

    2008-02-11

    ICON is the new cold neutron imaging facility at the neutron spallation source SINQ. The ICON facility is placed at beam-line S52 with direct view to the cold liquid D{sub 2} moderator. The beam-line includes a 4.4 m long collimation section followed by a 11 m long flight path to the imaging system. The essential part of the collimation section is composed of six revolving drums and a variable aperture wheel. Depending on the investigated object, different apertures are used. Measurements have shown that each setup has a different spatial neutron flux distribution and specific beam profiles. Measured beam profiles have been used to validate results of simulations coupling the Monte-Carlo program MCNPX with the neutron ray-tracing program McStas. In a first step, MCNPX was used to calculate neutron spectra closed to the SINQ target, at the entrance of the collimation section. These results served as an input for McStas where the beam-line itself was simulated. In the present paper, experimental and theoretical results will be compared and discussed.

  16. Validation of Monte-Carlo simulations with measurements at the ICON beam-line at SINQ

    Science.gov (United States)

    Giller, L.; Filges, U.; Kühne, G.; Wohlmuther, M.; Zanini, L.

    2008-02-01

    ICON is the new cold neutron imaging facility at the neutron spallation source SINQ. The ICON facility is placed at beam-line S52 with direct view to the cold liquid D 2 moderator. The beam-line includes a 4.4 m long collimation section followed by a 11 m long flight path to the imaging system. The essential part of the collimation section is composed of six revolving drums and a variable aperture wheel. Depending on the investigated object, different apertures are used. Measurements have shown that each setup has a different spatial neutron flux distribution and specific beam profiles. Measured beam profiles have been used to validate results of simulations coupling the Monte-Carlo program MCNPX with the neutron ray-tracing program McStas. In a first step, MCNPX was used to calculate neutron spectra closed to the SINQ target, at the entrance of the collimation section. These results served as an input for McStas where the beam-line itself was simulated. In the present paper, experimental and theoretical results will be compared and discussed.

  17. 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%.

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

    CERN Document Server

    Haris, K; Shastri, Aparna; K., Sunanda; K., Babita; Rao, S V N Bhaskara; Ahmad, Shabbir; Tauheed, A

    2014-01-01

    A high resolution vacuum ultraviolet (HRVUV) beamline based on a 6.65 meter 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:Eu2+ 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, O2, N2O and SO2 are carried out to evaluate the performance of the IP detection system. An FWHM of ~ 0.5 {\\AA} is achieved for the Xe atomic line at 1469.6 {\\AA}. 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 sys...

  19. 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.

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

    Science.gov (United States)

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

    2002-01-01

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

  1. Adsorption properties and degradation dynamics of endocrine-disrupting chemical levonorgestrel in soils.

    Science.gov (United States)

    Tang, Tao; Shi, Tianyu; Li, Deguang; Xia, Jinming; Hu, Qiongbo; Cao, Yongsong

    2012-04-25

    Levonorgestrel, a synthetic progesterone used as an oral contraceptive or emergency contraceptive pill, has been shown to be an endocrine-disrupting chemical. To assess the environmental risk of levonorgestrel, batch experiments and laboratory microcosm studies were conducted to investigate the adsorption and degradation of levonorgestrel in five contrasting soils of China. Freundlich and Langmuir models were applied to sorption data to examine the affinity of levonorgestrel for soils with varying physical and chemical properties. The K(f) of levonorgestrel in the tested soils ranged from 10.79 to 60.92 mg(1-n) L(n) kg(-1) with N between 0.69 and 1.23, and the Q(m) ranged from 18.18 to 196.08 mg/kg. The multiple regression analysis was conducted between K(f) and soil properties. Results indicate that total organic carbon plays a dominant role in the adsorption process. Gibbs free energy values less than 40 kJ/mol demonstrate that levonorgestrel sorption on soils could be considered as a physical adsorption. The degradation of levonorgestrel in five soils was fitted by the first-order reaction kinetics model. The half-lives of levonorgestrel were between 4.32 and 11.55 days. The initial concentration and sterilization experiments illustrated that the degradation rate of levonorgestrel in soil was concentration-dependent and microbially mediated. The low mobility potential of levonorgestrel in soils was predicted by the groundwater ubiquity score (GUS) and retardation factor (R(f)).

  2. Novel Control Vector Parameterization Method with Differential Evolution Algorithm and Its Application in Dynamic Optimization of Chemical Processes

    Institute of Scientific and Technical Information of China (English)

    SUN Fan; ZHONG Weimin; CHENG Hui; QIAN Feng

    2013-01-01

    Two general approaches are adopted in solving dynamic optimization problems in chemical processes,namely,the analytical and numerical methods.The numerical method,which is based on heuristic algorithms,has been widely used.An approach that combines differential evolution (DE) algorithm and control vector parameterization (CVP) is proposed in this paper.In the proposed CVP,control variables are approximated with polynomials based on state variables and time in the entire time interval.Region reduction strategy is used in DE to reduce the width of the search region,which improves the computing efficiency.The results of the case studies demonstrate the feasibility and efficiency of the proposed methods.

  3. 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...... of cylindrical SWNTs oil the aluminum surface can be improved through the surface modification method. The stability of SWNTs call be enhanced by increasing the modification coverage. When the modification coverage exceeds 3.3% and 3.8% coverage, respectively, both amidogen- and carboxyl-modified SWNTs can...... 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...

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. 3-D Simulations of the Chemical and Dynamical Evolution of the Galactic Bulge

    CERN Document Server

    Nakasato, N; Nakasato, Naohito; Nomoto, Ken'ichi

    2003-01-01

    A three-dimensional hydrodynamical N-body model for the formation of the Galaxy is presented with special attention to the formation of the bulge component. Starting with cosmologically motivated initial conditions, we obtain a qualitatively similar stellar system to the Galaxy. Then we analyze the chemical and kinematic properties of the bulge stars in our model and find qualitative agreement with observational data. The early evolution of our model has revealed that most bulge stars form during the sub-galactic merger (merger component of the bulge stars). Because of the strong star burst induced by the merger, the metallicity distribution function of such stars becomes as wide as observed. We find that another group of the bulge stars forms later in the inner region of the disk (non-merger component of the bulge stars). Because of the difference in the formation epoch, the main source of iron for this group of stars is different from the merger component. Iron in the merger and non-merger components comes ...

  12. Elucidating collision induced dissociation products and reaction mechanisms of protonated uracil by coupling chemical dynamics simulations with tandem mass spectrometry experiments.

    Science.gov (United States)

    Molina, Estefanía Rossich; Ortiz, Daniel; Salpin, Jean-Yves; Spezia, Riccardo

    2015-12-01

    In this study we have coupled mixed quantum-classical (quantum mechanics/molecular mechanics) direct chemical dynamics simulations with electrospray ionization/tandem mass spectrometry experiments in order to achieve a deeper understanding of the fragmentation mechanisms occurring during the collision induced dissociation of gaseous protonated uracil. Using this approach, we were able to successfully characterize the fragmentation pathways corresponding to ammonia loss (m/z 96), water loss (m/z 95) and cyanic or isocyanic acid loss (m/z 70). Furthermore, we also performed experiments with isotopic labeling completing the fragmentation picture. Remarkably, fragmentation mechanisms obtained from chemical dynamics simulations are consistent with those deduced from isotopic labeling.

  13. 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

  14. 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.

  15. A stochastic chemical dynamic approach to correlate autoimmunity and optimal vitamin-D range.

    Directory of Open Access Journals (Sweden)

    Susmita Roy

    Full Text Available Motivated by several recent experimental observations that vitamin-D could interact with antigen presenting cells (APCs and T-lymphocyte cells (T-cells to promote and to regulate different stages of immune response, we developed a coarse grained but general kinetic model in an attempt to capture the role of vitamin-D in immunomodulatory responses. Our kinetic model, developed using the ideas of chemical network theory, leads to a system of nine coupled equations that we solve both by direct and by stochastic (Gillespie methods. Both the analyses consistently provide detail information on the dependence of immune response to the variation of critical rate parameters. We find that although vitamin-D plays a negligible role in the initial immune response, it exerts a profound influence in the long term, especially in helping the system to achieve a new, stable steady state. The study explores the role of vitamin-D in preserving an observed bistability in the phase diagram (spanned by system parameters of immune regulation, thus allowing the response to tolerate a wide range of pathogenic stimulation which could help in resisting autoimmune diseases. We also study how vitamin-D affects the time dependent population of dendritic cells that connect between innate and adaptive immune responses. Variations in dose dependent response of anti-inflammatory and pro-inflammatory T-cell populations to vitamin-D correlate well with recent experimental results. Our kinetic model allows for an estimation of the range of optimum level of vitamin-D required for smooth functioning of the immune system and for control of both hyper-regulation and inflammation. Most importantly, the present study reveals that an overdose or toxic level of vitamin-D or any steroid analogue could give rise to too large a tolerant response, leading to an inefficacy in adaptive immune function.

  16. The Dart estuary, Devon, UK: a case study of chemical dynamics and pollutant mobility

    Directory of Open Access Journals (Sweden)

    2007-01-01

    Full Text Available 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.

  17. 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

  18. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Liermann, H.-P., E-mail: hanns-peter.liermann@desy.de; Konôpková, Z. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Morgenroth, W. [University of Frankfurt, Frankfurt (Germany); Glazyrin, K.; Bednarčik, J.; McBride, E. E. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); Petitgirard, S. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany); University of Bayreuth, Bayreuth (Germany); Delitz, J. T.; Wendt, M.; Bican, Y.; Ehnes, A.; Schwark, I.; Rothkirch, A.; Tischer, M.; Heuer, J.; Schulte-Schrepping, H.; Kracht, T.; Franz, H. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)

    2015-06-19

    Performance description of the Extreme Conditions Beamline (ECB, P02.2) at PETRA III that is optimized for micro-diffraction at simultaneous high pressure and high and low temperatures created in different diamond anvil cells environments. Additional information of the capabilities of the Extreme Conditions Science Infrastructure for DAC work is provided. 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.

  20. Optical design and multi-length-scale scanning spectro-microscopy possibilities at the Nanoscopium beamline of Synchrotron Soleil.

    Science.gov (United States)

    Somogyi, Andrea; Medjoubi, Kadda; Baranton, Gil; Le Roux, Vincent; Ribbens, Marc; Polack, François; Philippot, Pascal; Samama, Jean Pierre

    2015-07-01

    The Nanoscopium 155 m-long beamline of Synchrotron Soleil is dedicated to scanning hard X-ray nanoprobe techniques. Nanoscopium aims to reach ≤100 nm resolution in the 5-20 keV energy range for routine user experiments. The beamline design tackles the tight stability requirements of such a scanning nanoprobe by creating an overfilled secondary source, implementing all horizontally reflecting main beamline optics, applying high mechanical stability equipment and constructing a dedicated high-stability building envelope. Multi-technique scanning imaging and tomography including X-ray fluorescence spectrometry and spectro-microscopy, absorption, differential phase and dark-field contrasts are implemented at the beamline in order to provide simultaneous information on the elemental distribution, speciation and sample morphology. This paper describes the optical concept and the first measured performance of the Nanoscopium beamline followed by the hierarchical length-scale multi-technique imaging experiments performed with dwell times down to 3 ms per pixel.

  1. 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.

  2. 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

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

    Science.gov (United States)

    Schardl, Christopher L; Young, Carolyn A; Hesse, Uljana; Amyotte, Stefan G; Andreeva, Kalina; Calie, Patrick J; Fleetwood, Damien J; Haws, David C; Moore, Neil; Oeser, Birgitt; Panaccione, Daniel G; Schweri, Kathryn K; Voisey, Christine R; Farman, Mark L; Jaromczyk, Jerzy W; Roe, Bruce A; O'Sullivan, Donal M; Scott, Barry; Tudzynski, Paul; An, Zhiqiang; Arnaoudova, Elissaveta G; Bullock, Charles T; Charlton, Nikki D; Chen, Li; Cox, Murray; Dinkins, Randy D; Florea, Simona; Glenn, Anthony E; Gordon, Anna; Güldener, Ulrich; Harris, Daniel R; Hollin, Walter; Jaromczyk, Jolanta; Johnson, Richard D; Khan, Anar K; Leistner, Eckhard; Leuchtmann, Adrian; Li, Chunjie; Liu, JinGe; Liu, Jinze; Liu, Miao; Mace, Wade; Machado, Caroline; Nagabhyru, Padmaja; Pan, Juan; Schmid, Jan; Sugawara, Koya; Steiner, Ulrike; Takach, Johanna E; Tanaka, Eiji; Webb, Jennifer S; Wilson, Ella V; Wiseman, Jennifer L; Yoshida, Ruriko; Zeng, Zheng

    2013-01-01

    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 of the

  4. SUNY beamline facilities at the National Synchrotron Light Source (Final Report)

    Energy Technology Data Exchange (ETDEWEB)

    Coppens, Philip

    2003-06-22

    The DOE sponsored SUNY synchrotron project has involved close cooperation among faculty at several SUNY campuses. A large number of students and postdoctoral associates have participated in its operation which was centered at the X3 beamline of the National Synchrotron Light Source at Brookhaven National Laboratory. Four stations with capabilities for Small Angle Scattering, Single Crystal and Powder and Surface diffraction and EXAFS were designed and operated with capability to perform experiments at very low as well as elevated temperatures and under high vacuum. A large amount of cutting-edge science was performed at the facility, which in addition provided excellent training for students and postdoctoral scientists in the field.

  5. Target and orbit feedback simulations of a muSR beamline at BNL

    Energy Technology Data Exchange (ETDEWEB)

    MacKay, W. W. [Residence, 25 Rhododendron Circle, Asheville, NC (United States); Fischer, W. [Brookhaven National Lab. (BNL), Upton, NY (United States); Blaskiewicz, M. [Brookhaven National Lab. (BNL), Upton, NY (United States); Pile, P. [Brookhaven National Lab. (BNL), Upton, NY (United States)

    2015-05-03

    Well-polarized positive surface muons are a tool to measure the magnetic properties of materials since the precession rate of the spin can be determined from the observation of the positron directions when the muons decay. The use of the AGS complex at BNL has been explored for a muSR facility previously. Here we report simulations of a beamline with a target inside a solenoidal field, and of an orbit feed-back system with single muon beam positioning monitors based on technology available today

  6. The Rossendorf Beamline at ESRF (ROBL-CRG). Bi-annual report 2003/04

    Energy Technology Data Exchange (ETDEWEB)

    Scheinost, A.C.; Schell, N. (eds.)

    2005-01-01

    In this report the work performed at the Rossendorf beam-line at the ESRF is described. It concerns neptunium (IV) uptake by iron metalloproteins, in-situ speciation of actinides using a newly developed spectro-electrochemical cell, quantitative antimony speciation in Swiss shooting-range soils, in-situ studies of ITO film properties and structure during annealing in vacuum, high-temperature investigations of Si/SiGe based quantum cascade structures using X-ray diffraction and reflectivity, and in-situ characterization of stress states in copper dual inlaid interconnects at high temperatures by synchrotron X-ray diffraction. (HSI)

  7. CDApps: integrated software for experimental planning and data processing at beamline B23, Diamond Light Source.

    Science.gov (United States)

    Hussain, Rohanah; Benning, Kristian; Javorfi, Tamas; Longo, Edoardo; Rudd, Timothy R; Pulford, Bill; Siligardi, Giuliano

    2015-03-01

    The B23 Circular Dichroism beamline at Diamond Light Source has been operational since 2009 and has seen visits from more than 200 user groups, who have generated large amounts of data. Based on the experience of overseeing the users' progress at B23, four key areas requiring the most assistance are identified: planning of experiments and note-keeping; designing titration experiments; processing and analysis of the collected data; and production of experimental reports. To streamline these processes an integrated software package has been developed and made available for the users. The subsequent article summarizes the main features of the software.

  8. Beamline I11 at Diamond: a new instrument for high resolution powder diffraction.

    Science.gov (United States)

    Thompson, S P; Parker, J E; Potter, J; Hill, T P; Birt, A; Cobb, T M; Yuan, F; Tang, C C

    2009-07-01

    The performance characteristics of a new synchrotron x-ray powder diffraction beamline (I11) at the Diamond Light Source are presented. Using an in-vacuum undulator for photon production and deploying simple x-ray optics centered around a double-crystal monochromator and a pair of harmonic rejection mirrors, a high brightness and low bandpass x-ray beam is delivered at the sample. To provide fast data collection, 45 Si(111) analyzing crystals and detectors are installed onto a large and high precision diffractometer. High resolution powder diffraction data from standard reference materials of Si, alpha-quartz, and LaB6 are used to characterize instrumental performance.

  9. Advanced Beamline Design for Fermilab's Advanced Superconducting Test Accelerator

    Energy Technology Data Exchange (ETDEWEB)

    Prokop, Christopher [Northern Illinois Univ., DeKalb, IL (United States)

    2014-01-01

    The Advanced Superconducting Test Accelerator (ASTA) at Fermilab is a new electron accelerator currently in the commissioning stage. In addition to testing superconducting accelerating cavities for future accelerators, it is foreseen to support a variety of Advanced Accelerator R&D (AARD) experiments. Producing the required electron bunches with the expected flexibility is challenging. The goal of this dissertation is to explore via numerical simulations new accelerator beamlines that can enable the advanced manipulation of electron bunches. The work especially includes the design of a low-energy bunch compressor and a study of transverse-to-longitudinal phase space exchangers.

  10. The test beamline of the European Spallation Source - Instrumentation development and wavelength frame multiplication

    DEFF Research Database (Denmark)

    Woracek, R.; Hofmann, T.; Bulat, M.

    2016-01-01

    The European Spallation Source (ESS), scheduled to start operation in 2020, is aiming to deliver the most intense neutron beams for experimental research of any facility worldwide. Its long pulse time structure implies significant differences for instrumentation compared to other spallation sources...... which, in contrast, are all providing short neutron pulses. In order to enable the development of methods and technology adapted to this novel type of source well in advance of the first instruments being constructed at ESS, a test beamline (TBL) was designed and built at the BER II research reactor...

  11. 100-J level amplifier concepts for HiLASE and ELI-Beamlines

    Science.gov (United States)

    Sikocinski, P.; Divoky, M.; Lucianetti, A.; Sawicka, M.; Novak, J.; Rus, B.; Mocek, T.

    2012-07-01

    We present comparison of two alternative layouts of a 100 J cryogenically cooled Yb:YAG multi-slab laser system operating at 10 Hz for HiLASE and ELI Beamlines projects. In the first approach, the 100 J slab amplifier consists of a preamplifier and power amplifier, while in the second approach it uses single power amplifier with two amplifier heads. These two concepts are compared, with respect to output power, B-integral, accumulated B-integral, and peak fluence. Results are obtained by simulating beam propagation in MIRÓ code and calculating stored energy in the amplifier by homemade ray-tracing MATLAB code for amplified spontaneous emission evaluation.

  12. SYNCH: A program for design and analysis of synchrotrons and beamlines -- user`s guide

    Energy Technology Data Exchange (ETDEWEB)

    Garren, A.A.; Kenney, A.S.; Courant, E.D.; Russell, A.D.; Syphers, M.J.

    1993-12-31

    SYNCH is a computer program for use in the design and analysis of synchrotrons, storage rings, and beamlines. It has a large repertoire of commands that can be accessed in a flexible way. The input statements and the results of the calculations they invoke are saved in an internal database so that this information may be shared by other statements. SYNCH is the first accelerator program to organize its input in the form of a language. The statements, which resemble sentences, provide a natural way of describing lattices and invoking relevant calculations. The organization of the program is modular, so that it has been possible to expand its capabilities progressively.

  13. Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H.

    Science.gov (United States)

    Pérez de Tudela, Ricardo; Aoiz, F J; Suleimanov, Yury V; Manolopoulos, David E

    2012-02-16

    A fundamental issue in the field of reaction dynamics is the inclusion of the quantum mechanical (QM) effects such as zero point energy (ZPE) and tunneling in molecular dynamics simulations, and in particular in the calculation of chemical reaction rates. In this work we study the chemical reaction between a muonium atom and a hydrogen molecule. The recently developed ring polymer molecular dynamics (RPMD) technique is used, and the results are compared with those of other methods. For this reaction, the thermal rate coefficients calculated with RPMD are found to be in excellent agreement with the results of an accurate QM calculation. The very minor discrepancies are within the convergence error even at very low temperatures. This exceptionally good agreement can be attributed to the dominant role of ZPE in the reaction, which is accounted for extremely well by RPMD. Tunneling only plays a minor role in the reaction.

  14. Chemical dynamics of acidity and heavy metals in a mine water-polluted soil during decontamination using clean water.

    Science.gov (United States)

    Chen, A; Lin, C; Lu, W; Ma, Y; Bai, Y; Chen, H; Li, J

    2010-03-15

    A column leaching experiment was conducted to investigate the chemical dynamics of the percolating water and washed soil during decontamination of an acidic mine water-polluted soil. The results show that leaching of the contaminated soil with clean water rapidly reduced soluble acidity and ion concentrations in the soils. However, only water over a long period of time. During the column leaching, dissolved Cu and Pb were rapidly leached out, followed by mobilization of colloidal Cu and Pb from the exchangeable and the oxide-bound fractions as a result of reduced ionic strength in the soil solution. The soluble Fe contained in the soil was rare, probably because the soil pH was not sufficiently low; marked mobility of colloidal Fe took place after the ionic strength of the percolating water was weakened and the mobilized Fe was mainly derived from iron oxides. In contrast with Cu, Pb and Fe, the concentration of leachate Zn and Mn showed a continuously decreasing trend during the entire period of the experiment.

  15. DEIMOS: A beamline dedicated to dichroism measurements in the 350–2500 eV energy range

    Energy Technology Data Exchange (ETDEWEB)

    Ohresser, P., E-mail: philippe.ohresser@synchrotron-soleil.fr; Otero, E.; Choueikani, F.; Chen, K.; Stanescu, S.; Deschamps, F.; Moreno, T.; Polack, F.; Lagarde, B.; Daguerre, J.-P.; Marteau, F. [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin - BP 48, 91192 Gif-sur-Yvette (France); Scheurer, F.; Joly, L.; Muller, B. [Institut de Physique et Chimie des Matériaux de Strasbourg, UMR 7504 UdS-CNRS, 67034 Strasbourg Cedex 2 (France); Kappler, J.-P. [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin - BP 48, 91192 Gif-sur-Yvette (France); Institut de Physique et Chimie des Matériaux de Strasbourg, UMR 7504 UdS-CNRS, 67034 Strasbourg Cedex 2 (France); Bunau, O.; Sainctavit, Ph. [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin - BP 48, 91192 Gif-sur-Yvette (France); Institut de Minéralogie et de Physique des Milieux Condensés, CNRS UMR 7590, Université Pierre et Marie Curie, 75252 Paris Cedex 5 (France)

    2014-01-15

    The DEIMOS (Dichroism Experimental Installation for Magneto-Optical Spectroscopy) beamline was part of the second phase of the beamline development at French Synchrotron SOLEIL (Source Optimisée de Lumière à Energie Intermédiaire du LURE) and opened to users in March 2011. It delivers polarized soft x-rays to perform x-ray absorption spectroscopy, x-ray magnetic circular dichroism, and x-ray linear dichroism in the energy range 350–2500 eV. The beamline has been optimized for stability and reproducibility in terms of photon flux and photon energy. The main end-station consists in a cryo-magnet with 2 split coils providing a 7 T magnetic field along the beam or 2 T perpendicular to the beam with a controllable temperature on the sample from 370 K down to 1.5 K.

  16. Photoelectron spectroscopy study on Li substituted NiO using PES beamline installed on Indus-1

    CERN Document Server

    Banerjee, A; Phase, D M; Dasannacharya, B A

    2003-01-01

    Photoelectron spectroscopy beamline based on a toroidal grating monochromator (TGM) is recently commissioned on Indus-1 storage ring. It has been used to carry out valence band photoemission study of Li substituted NiO. In this paper initially a brief description of the beamline components and the experimental station for angle integrated photoemission experiment is presented. The later part of this paper is devoted to studies carried out on Li sub x Ni sub 1 sub - sub x O with x=0.0, 0.35 and 0.5 samples. Thin pellets of polycrystalline samples were used for the measurements reported here. Valence band spectra recorded on polycrystalline Li sub x Ni sub 1 sub - sub x O samples show drastic changes in various features as compared to that of pure NiO. The prominent changes are: (i) change in the relative contributions of Ni-3d and O-2p emissions, (ii) change in the peak position of Ni-3d from the top of the valance band of NiO and (iii) no noticeable change in the Ni satellite peak. These results are evaluated...

  17. First tests of the ion irradiation and implantation beamline at the CMAM

    Science.gov (United States)

    Jiménez-Rey, D.; Benedicto, M.; Muñoz-Martín, A.; Bachiller-Perea, D.; Olivares, J.; Climent-Font, A.; Gómez-Ferrer, B.; Rodríguez, A.; Narros, J.; Maira, A.; Álvarez, J.; Nakbi, A.; Zucchiatti, A.; de Aragón, F.; García, J. M.; Vila, R.

    2014-07-01

    The implantation and irradiation beamline of the Tandem ion accelerator of the Centro de Micro Análisis de Materiales (CMAM), in Madrid, has been recently completed with a beam sweep and monitoring system, and a cryostat/furnace. These new implementations convert the beamline into a versatile tool to implant ions, between H and Au2, in different materials with precise control of the sample temperature, which may be varied between -180 °C and 600 °C. The size of the swept area on target may be as large as 10 × 10 cm2. The implantation chamber also allows carrying out in situ or/and on line analyses during the irradiations by means of advanced optical measurements, as well as ion beam analyses (IBA). These advancements can be employed in novel applications such as the fabrication of optical waveguides and irradiation tests of structural and functional materials for future fusion reactors. The results of beam tests and first experiments are shown.

  18. First tests of the ion irradiation and implantation beamline at the CMAM

    Energy Technology Data Exchange (ETDEWEB)

    Jiménez-Rey, D. [Centro de Micro-Análisis de Materiales, Universidad Autónoma de Madrid, C/Faraday 3, Madrid 28049 (Spain); Laboratorio Nacional de Fusión, EURATOM/CIEMAT, CIEMAT, Avda. Complutense 40, Madrid 28040 (Spain); Benedicto, M.; Muñoz-Martín, A. [Centro de Micro-Análisis de Materiales, Universidad Autónoma de Madrid, C/Faraday 3, Madrid 28049 (Spain); Bachiller-Perea, D. [Centro de Micro-Análisis de Materiales, Universidad Autónoma de Madrid, C/Faraday 3, Madrid 28049 (Spain); Dpto. de Física Aplicada, Universidad Autónoma de Madrid, Ciudad Universitaria de Cantoblanco, Madrid 28049 (Spain); Olivares, J. [Centro de Micro-Análisis de Materiales, Universidad Autónoma de Madrid, C/Faraday 3, Madrid 28049 (Spain); Dpto. de Física Aplicada, Universidad Autónoma de Madrid, Ciudad Universitaria de Cantoblanco, Madrid 28049 (Spain); Laboratorio Nacional de Fusión, EURATOM/CIEMAT, CIEMAT, Avda. Complutense 40, Madrid 28040 (Spain); Instituto de Óptica, CSIC, Calle Serrano 121, Madrid 28006 (Spain); Climent-Font, A. [Centro de Micro-Análisis de Materiales, Universidad Autónoma de Madrid, C/Faraday 3, Madrid 28049 (Spain); Dpto. de Física Aplicada, Universidad Autónoma de Madrid, Ciudad Universitaria de Cantoblanco, Madrid 28049 (Spain); and others

    2014-07-15

    The implantation and irradiation beamline of the Tandem ion accelerator of the Centro de Micro Análisis de Materiales (CMAM), in Madrid, has been recently completed with a beam sweep and monitoring system, and a cryostat/furnace. These new implementations convert the beamline into a versatile tool to implant ions, between H and Au{sub 2}, in different materials with precise control of the sample temperature, which may be varied between −180 °C and 600 °C. The size of the swept area on target may be as large as 10 × 10 cm{sup 2}. The implantation chamber also allows carrying out in situ or/and on line analyses during the irradiations by means of advanced optical measurements, as well as ion beam analyses (IBA). These advancements can be employed in novel applications such as the fabrication of optical waveguides and irradiation tests of structural and functional materials for future fusion reactors. The results of beam tests and first experiments are shown.

  19. XAS at the materials science X-ray beamline BL8 at the DELTA storage ring

    Energy Technology Data Exchange (ETDEWEB)

    Frahm, R; Wagner, R; Luetzenkirchen-Hecht, D [Fachbereich C - Physik, Bergische Universitaet Wuppertal, Gaussstrasse 20, 42097 Wuppertal (Germany); Herdt, A, E-mail: frahm@uni-wuppertal.d [Fachbereich Physik/DELTA, Technische Universitaet Dortmund, Maria-Goeppert-Mayer-Strasse 2, 44221 Dortmund (Germany)

    2009-11-15

    The hard X-ray beamline BL 8 at the 1.5 GeV electron storage ring DELTA is described, and experimental data of different fields of research are presented. Making use of the intense X-ray beam emitted by a superconducting wiggler, the beamline is dedicated to X-ray absorption experiments. Three different monochromator crystal pairs are permanently available for experiments in the spectral range from about 1 keV to ca. 25 keV photon energy. Results of reference materials show that high quality EXAFS data can be obtained using Si(111) and Si(311) monochromators. First measurements in the energy range between 1.2 and 5 keV have been accomplished using YB{sub 66}(400) monochromator crystals. The experimental hutch accommodates a unique 6-axis diffractometer which is well suited for all kinds of diffraction and absorption experiments, including the grazing incidence geometry. The diffractometer can carry heavy loads related to non-ambient sample environments such as e.g. ultrahigh vacuum sample stages or cryostats. Here we present typical results obtained at BL8 in different areas of materials science including investigations of dilute alloys by fluorescence mode EXAFS and the study of the structural changes associated with temperature induced spin transitions of metallo-supramolecular polyelectrolyte-amphiphile-complexes.

  20. New ambient pressure photoemission endstation at Advanced Light Source beamline 9.3.2

    KAUST Repository

    Grass, Michael E.

    2010-01-01

    During the past decade, the application of ambient pressure photoemission spectroscopy (APPES) has been recognized as an important in situ tool to study environmental and materials science, energy related science, and many other fields. Several APPES endstations are currently under planning or development at the USA and international light sources, which will lead to a rapid expansion of this technique. The present work describes the design and performance of a new APPES instrument at the Advanced Light Source beamline 9.3.2 at Lawrence Berkeley National Laboratory. This new instrument, Scienta R4000 HiPP, is a result of collaboration between Advanced Light Source and its industrial partner VG-Scienta. The R4000 HiPP provides superior electron transmission as well as spectromicroscopy modes with 16 μm spatial resolution in one dimension and angle-resolved modes with simulated 0.5° angular resolution at 24° acceptance. Under maximum transmission mode, the electron detection efficiency is more than an order of magnitude better than the previous endstation at beamline 9.3.2. Herein we describe the design and performance of the system, which has been utilized to record spectra above 2 mbar. © 2010 American Institute of Physics.

  1. Optimization of a dedicated bio-imaging beamline at the European X-ray FEL

    CERN Document Server

    Geloni, Gianluca; Saldin, Evgeni

    2012-01-01

    We recently proposed a basic concept for design and layout of the undulator source for a dedicated bio-imaging beamline at the European XFEL. The goal of the optimized scheme proposed here is to enable experimental simplification and performance improvement. The core of the scheme is composed by soft and hard X-ray self-seeding setups. Based on the use of an improved design for both monochromators it is possible to increase the design electron energy up to 17.5 GeV in photon energy range between 2 keV and 13 keV, which is the most preferable for life science experiments. An advantage of operating at such high electron energy is the increase of the X-ray output peak power. Another advantage is that 17.5 GeV is the preferred operation energy for SASE1 and SASE2 beamline users. Since it will be necessary to run all the XFEL lines at the same electron energy, this choice will reduce the interference with other undulator lines and increase the total amount of scheduled beam time. In this work we also propose a stu...

  2. A new experiment station on beamline 4B7A at Beijing Synchrotron Radiation Facility

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, L., E-mail: zhenglei@ihep.ac.cn; Zhao, Y.D.; Tang, K.; Ma, C.Y.; Hong, C.H.; Han, Y.; Cui, M.Q.; Guo, Z.Y.

    2014-11-01

    A new experiment station was installed on beamline 4B7A at Beijing Synchrotron Radiation Facility (BSRF), making it possible to record X-ray absorption fine structure (XAFS) spectrum in three modes over an energy range from 1750 eV to 6000 eV. A 13-element Si(Li) array detector and a single-element SDD detector were used to acquire data in partial fluorescence yield (PFY) mode. Two low-pressure noble gas ion chambers were adopted for measuring XAFS in transmission mode. In total electron yield (TEY) mode the current of sample is recorded. Solid, wet and liquid samples were suitable for this experimental station. Some representative results obtained from this station were shown and discussed. - Highlights: • A new experiment station was installed on beamline 4B7A at BSRF. • This experiment station has three modes for recording X-ray XAFS spectrum. • The energy region covers the K-edge of elements Si, P, S, Cl, K, Ca and Ti. • Solid, wet and liquid samples can be measured in this experiment station.

  3. Beamline and exposure station for deep x-ray lithography at the Advanced Photon Source

    Energy Technology Data Exchange (ETDEWEB)

    Lai, B.; Mancini, D.C.; Yun, W.; Gluskin, E.

    1996-12-31

    APS is a third-generation synchrotron radiation source. With an x-ray energy of 19.5 keV and highly collimated beam (<0.1 mrad), APS is well suited for producing high-aspect-ratio microstructures in thick resist films (> 1 mm) using deep x-ray lithography (DXRL). The 2-BM beamline was constructed and will be used for DXRL at APS. Selection of appropriate x-ray energy range is done through a variable-angle mirror and various filters in the beamline. At the exposure station, the beam size will be 100(H) x 5(V) mm{sup 2}. Uniform exposure will be achieved by a high-speed (100 mm/sec) vertical scanner, which allows precise angular ({approximately}0.1 mrad) and positional (< 1 {mu}m) control of the sample, allowing full use of the highly collimated beam for lateral accuracy and control of sidewall slopes during exposure of thick resists, as well as generation of conicals and other profiles. For 1-mm-thick PMMA, a 100 x 25 mm{sup 2} area can be fully exposed in about 1/2 hr, while even 10-mm-thick PMMA will require only 2-3 hours.

  4. Analysis of Power Distribution on Beamline Components at Different Neutralization Efficiencies on NBI Test Stand

    Science.gov (United States)

    Li, Xiang; Xu, Yongjian; Yu, Ling; Chen, Yu; Hu, Chundong; Tao, Ling

    2016-12-01

    Neutral beam injection is recognized as one of the most effective means for plasma heating. According to the research plan of the EAST physics experiment, two sets of neutral beam injector (4-8 MW, 10-100 s) were built and operated in 2014. Neutralization efficiency is one of the important parameters for neutral beam. High neutralization efficiency can not only improve injection power at the same beam energy, but also decrease the power deposited on the heat-load components in the neutral beam injector (NBI). This research explores the power deposition distribution at different neutralization efficiencies on the beamline components of the NBI device. This work has great significance for guiding the operation of EAST-NBI, especially in long pulse and high power operation, which can reduce the risk of thermal damage of the beamline components and extend the working life of the NBI device. supported by the International Science and Technology Cooperation Program of China (No. 2014DFG61950), National Natural Science Foundation of China (No. 11405207) and the Foundation of ASIPP (No. DSJJ-15-GC03)

  5. Double-crystal monochromator as the first optical element in BESSRC-CAT beamlines (abstract)

    Science.gov (United States)

    Beno, Mark A.; Ramanathan, Mohan

    1996-09-01

    The first optical element in the BESSRC-CAT beamlines at the Advanced Photon Source will be a monochromator, so that a standard design for this critical component is advantageous. The monochromator we have designed is a double-crystal, fixed-exit scheme with a constant offset designed for UHV operation, thereby allowing windowless operation of the beamlines. The crystals are mounted on a turntable with the first crystal at the center of rotation. A mechanical linkage is used to correctly position the second crystal and maintain a constant offset. The main drive for the rotary motion is provided by a vacuum-compatible Huber goniometer isolated from the main vacuum chamber. Rotary motion of the primary monochromator stage is accomplished by using two adjacent vacuum chambers connected only by the small annular opening around a hollow stainless steel shaft, which connects the Huber goniometer to the turntable on which the crystals are mounted. The design of the monochromator is such that it can accommodate both water and liquid nitrogen cooling for the crystal optics. The basic design for the monochromator linkage mechanism will be presented along with details of the monochromator chamber. The results of initial optical tests of the monochromator system using tilt sensors and a precision autocollimator will also be given.

  6. Initial Emittance Measurements of the Fermilab Linac Beam Using the MTA Beamline

    CERN Document Server

    Johnstone, C

    2012-01-01

    The MTA beam line has been specifically designed to facilitate measurements of the Fermilab Linac beam emittance and properties utilizing a long, 10m, element-free straight. Linac beam is extracted downstream of the 400-MeV electrostatic chopper located in the Booster injection line. This chopper cannot be utilized for MTA beam, and therefore the entire Linac beam pulse is directed into the MTA beamline. Pulse length manipulation is provided by the 750-keV electrostatic chopper at the upstream end of the Linac and, using this device, beam can be delivered from 8 {\\mu}sec up to the full 50 {\\mu}sec Linac pulse length. The 10 m emittance measurement straight exploits and begins at the 12' shield wall that separates the MTA Experimental Hall and beamline stub from the Linac enclosure. A quadrupole triplet has been installed upstream of the shield wall in order to focus a large, 1.5-2" (~95% width) beam through the shield wall and onto a profile monitor located at the exit of the shielding. Another profile monito...

  7. Facilitating best practices in collecting anomalous scattering data for de novo structure solution at the ESRF Structural Biology Beamlines

    Science.gov (United States)

    de Sanctis, Daniele; Oscarsson, Marcus; Popov, Alexander; Svensson, Olof; Leonard, Gordon

    2016-01-01

    The constant evolution of synchrotron structural biology beamlines, the viability of screening protein crystals for a wide range of heavy-atom derivatives, the advent of efficient protein labelling and the availability of automatic data-processing and structure-solution pipelines have combined to make de novo structure solution in macromolecular crystallography a less arduous task. Nevertheless, the collection of diffraction data of sufficient quality for experimental phasing is still a difficult and crucial step. Here, some examples of good data-collection practice for projects requiring experimental phasing are presented and recent developments at the ESRF Structural Biology beamlines that have facilitated these are illustrated. PMID:26960128

  8. Optical design and performance of the phase II inelastic scattering beamline at the National Synchrotron Light Source

    Energy Technology Data Exchange (ETDEWEB)

    Caliebe, W.A.; Kao, C.-C.; Oversluizen, T.; Montanez, P.; Hastings, J.B. [National Synchrotron Light Source, Brookhaven National Laboratory, Upton New York, 11973 (United States); Caliebe, W.A. [Hamburger Synchrotronstrahlungslabor HASYLAB, Deutsches Elektronen-Synchrotron DESY, 22603Hamburg (Germany)] Krisch, M. [European Synchrotron Radiation Facility, F-38043Grenoble Cedex (France)

    1997-07-01

    We report the optical design and performance of the phase II inelastic scattering beamline at the National Synchrotron Light Source. The new beamline consists of a four-crystal Si(220) monochromator followed by a bent cylinder mirror. The monochromator is tunable from 5 to 10 keV with about 0.2 eV energy resolution throughout the tuning range. The size of the focused beam is about 0.5mm(H){times}0.3mm(V). {copyright} {ital 1997 American Institute of Physics.}

  9. 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.

  10. The reactivation of tabun-inhibited mutant AChE with Ortho-7: steered molecular dynamics and quantum chemical studies.

    Science.gov (United States)

    Lo, Rabindranath; Chandar, Nellore Bhanu; Ghosh, Shibaji; Ganguly, Bishwajit

    2016-04-01

    A highly toxic nerve agent, tabun, can inhibit acetylcholinesterase (AChE) at cholinergic sites, which leads to serious cardiovascular complications, respiratory compromise and death. We have examined the structural features of the tabun-conjugated AChE complex with an oxime reactivator, Ortho-7, to provide a strategy for designing new and efficient reactivators. Mutation of mAChE within the choline binding site by Y337A and F338A and its interaction with Ortho-7 has been investigated using steered molecular dynamics (SMD) and quantum chemical methods. The overall study shows that after mutagenesis (Y337A), the reactivator can approach more freely towards the phosphorylated active site of serine without any significant steric hindrance in the presence of tabun compared to the wild type and double mutant. Furthermore, the poor binding of Ortho-7 with the peripheral residues of mAChE in the case of the single mutant compared to that of the wild-type and double mutant (Y337A/F338A) can contribute to better efficacy in the former case. Ortho-7 has formed a greater number of hydrogen bonds with the active site surrounding residues His447 and Phe295 in the case of the single mutant (Y337A), and that stabilizes the drug molecule for an effective reactivation process. The DFT M05-2X/6-31+G(d) level of theory shows that the binding energy of Ortho-7 with the single mutant (Y337A) is energetically more preferred (-19.8 kcal mol(-1)) than the wild-type (-8.1 kcal mol(-1)) and double mutant (Y337A/F338A) (-16.0 kcal mol(-1)). The study reveals that both the orientation of the oxime reactivator for nucleophilic attack and the stabilization of the reactivator at the active site would be crucial for the design of an efficient reactivator.

  11. Dynamics of 3D representation of interfaces in UV-induced chemical vapor deposition: experiments, modeling, and simulation for silicon nitride thin layers

    Science.gov (United States)

    Flicstein, Jean; Guillonneau, E.; Marquez, Jose; How Kee Chun, L. S.; Maisonneuve, D.; David, C.; Wang, Zh. Z.; Palmier, Jean F.; Courant, J. L.

    2001-06-01

    We study the surface dynamics of silicon nitride films deposited by UV-induced low pressure chemical vapor pressure. Atomic force microscopy measurements show that the surface reaches a scale invariant stationary state coherent wit the Kardar-Parisi-Zhang (KPZ) equation. Discrete geometry techniques are oriented to extra morphological characteristics of surface and bulk which corresponds to computer simulated photodeposit. This allows to determine the physical origin of KPZ scaling to be al ow value of the surface sticking probability, and connected to the surface concentration of activate charged centers, which permits to start the evaluation of the Monte Carlo-molecular dynamics simulator.

  12. Evaluation of SNS Beamline Shielding Configurations using MCNPX Accelerated by ADVANTG

    Energy Technology Data Exchange (ETDEWEB)

    Risner, Joel M [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Johnson, Seth R. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Remec, Igor [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Bekar, Kursat B. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2015-01-01

    Shielding analyses for the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory pose significant computational challenges, including highly anisotropic high-energy sources, a combination of deep penetration shielding and an unshielded beamline, and a desire to obtain well-converged nearly global solutions for mapping of predicted radiation fields. The majority of these analyses have been performed using MCNPX with manually generated variance reduction parameters (source biasing and cell-based splitting and Russian roulette) that were largely based on the analyst's insight into the problem specifics. Development of the variance reduction parameters required extensive analyst time, and was often tailored to specific portions of the model phase space. We previously applied a developmental version of the ADVANTG code to an SNS beamline study to perform a hybrid deterministic/Monte Carlo analysis and showed that we could obtain nearly global Monte Carlo solutions with essentially uniform relative errors for mesh tallies that cover extensive portions of the model with typical voxel spacing of a few centimeters. The use of weight window maps and consistent biased sources produced using the FW-CADIS methodology in ADVANTG allowed us to obtain these solutions using substantially less computer time than the previous cell-based splitting approach. While those results were promising, the process of using the developmental version of ADVANTG was somewhat laborious, requiring user-developed Python scripts to drive much of the analysis sequence. In addition, limitations imposed by the size of weight-window files in MCNPX necessitated the use of relatively coarse spatial and energy discretization for the deterministic Denovo calculations that we used to generate the variance reduction parameters. We recently applied the production version of ADVANTG to this beamline analysis, which substantially streamlined the analysis process. We also tested importance function

  13. Progress in spin dynamics solid-state nuclear magnetic resonance with the application of Floquet-Magnus expansion to chemical shift anisotropy.

    Science.gov (United States)

    Mananga, Eugene Stephane

    2013-01-01

    The purpose of this article is to present an historical overview of theoretical approaches used for describing spin dynamics under static or rotating experiments in solid state nuclear magnetic resonance. The article gives a brief historical overview for major theories in nuclear magnetic resonance and the promising theories. We present the first application of Floquet-Magnus expansion to chemical shift anisotropy when irradiated by BABA pulse sequence.

  14. Upgrading design of the 3B1A beamline for x-ray nanometre lithography of microelectronic devices at BSRF

    Institute of Scientific and Technical Information of China (English)

    Yi Fu-Ting; Ye Tian-Chun; Peng Liang-Qiang; Chen Da-Peng; Zhang Ju-Fang; Han Yong

    2004-01-01

    Beijing Synchrotron Radiation Facility is a partly dedicated synchrotron radiation source operated in either parasitic or dedicated mode. The 3B1A beamline, extracted from a bending magnet, was originally designed as a soft x-ray beamline for submicro x-ray lithography with critical lateral size just below 1μm in 1988 and no change has been made since it was built. But later the required resolution of x-ray lithography has changed from sub-micrometre to the nanometre in the critical lateral size. This beamline can longer more meet the requirement for x-ray nano lithography and has to be modified to fit the purpose. To upgrade the design of the 3B1A beamline for x-ray nano lithography, a mirror is used to reflect and scan the x-ray beam for the nano lithography station, but the mirror's grazing angle is changed to 27.9mrad in the vertical direction, and the convex curve needs to be modified to fit the change; the tiny change of mirror scanning angle is firstly considered to improve the uniformity of the x-ray spot on the wafer by controlling the convex curve.

  15. Research at and Operation of the Materials Science Beamline (X-11) at the National Synchrotron Light Source. Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Sayers, Dale E.

    2003-10-15

    This is the final report for DOE DE-FG02-89ER45384. An overview of the operational history and status of beamline X-11A at the end of the contract period, and a brief review of the core science program at NCSU and the scientific results of X-11A since the last progress report is also presented.

  16. A decade of user operation on the macromolecular crystallography MAD beamline ID14-4 at the ESRF.

    Science.gov (United States)

    McCarthy, Andrew A; Brockhauser, Sandor; Nurizzo, Didier; Theveneau, Pascal; Mairs, Trevor; Spruce, Darren; Guijarro, Matias; Lesourd, Marc; Ravelli, Raimond B G; McSweeney, Sean

    2009-11-01

    ID14-4 at the ESRF is the first tunable undulator-based macromolecular crystallography beamline that can celebrate a decade of user service. During this time ID14-4 has not only been instrumental in the determination of the structures of biologically important molecules but has also contributed significantly to the development of various instruments, novel data collection schemes and pioneering radiation damage studies on biological samples. Here, the evolution of ID14-4 over the last decade is presented, and some of the major improvements that were carried out in order to maintain its status as one of the most productive macromolecular crystallography beamlines are highlighted. The experimental hutch has been upgraded to accommodate a high-precision diffractometer, a sample changer and a large CCD detector. More recently, the optical hutch has been refurbished in order to improve the X-ray beam quality on ID14-4 and to incorporate the most modern and robust optical elements used at other ESRF beamlines. These new optical elements will be described and their effect on beam stability discussed. These studies may be useful in the design, construction and maintenance of future X-ray beamlines for macromolecular crystallography and indeed other applications, such as those planned for the ESRF upgrade.

  17. A decade of user operation on the macromolecular crystallography MAD beamline ID14-4 at the ESRF

    Energy Technology Data Exchange (ETDEWEB)

    McCarthy, Andrew A., E-mail: andrewmc@embl.fr; Brockhauser, Sandor [European Molecular Biology Laboratory, 6 rue Jules Horowitz, BP 181, 38042 Grenoble (France); Unit of Virus Host Cell Interactions, UJF-EMBL-CNRS, UMI 3265, 6 rue Jules Horowitz, 38042 Grenoble Cedex 9 (France); Nurizzo, Didier; Theveneau, Pascal; Mairs, Trevor; Spruce, Darren; Guijarro, Matias; Lesourd, Marc [European Synchrotron Radiation Facility, 6 rue Jules Horowitz, BP 220, 38042 Grenoble (France); Ravelli, Raimond B. G. [European Molecular Biology Laboratory, 6 rue Jules Horowitz, BP 181, 38042 Grenoble (France); McSweeney, Sean [European Synchrotron Radiation Facility, 6 rue Jules Horowitz, BP 220, 38042 Grenoble (France)

    2009-11-01

    The improvement of the X-ray beam quality achieved on ID14-4 by the installation of new X-ray optical elements is described. ID14-4 at the ESRF is the first tunable undulator-based macromolecular crystallography beamline that can celebrate a decade of user service. During this time ID14-4 has not only been instrumental in the determination of the structures of biologically important molecules but has also contributed significantly to the development of various instruments, novel data collection schemes and pioneering radiation damage studies on biological samples. Here, the evolution of ID14-4 over the last decade is presented, and some of the major improvements that were carried out in order to maintain its status as one of the most productive macromolecular crystallography beamlines are highlighted. The experimental hutch has been upgraded to accommodate a high-precision diffractometer, a sample changer and a large CCD detector. More recently, the optical hutch has been refurbished in order to improve the X-ray beam quality on ID14-4 and to incorporate the most modern and robust optical elements used at other ESRF beamlines. These new optical elements will be described and their effect on beam stability discussed. These studies may be useful in the design, construction and maintenance of future X-ray beamlines for macromolecular crystallography and indeed other applications, such as those planned for the ESRF upgrade.

  18. Conceptual design of an undulator system for a dedicated bio-imaging beamline at the European X-ray FEL

    CERN Document Server

    Geloni, Gianluca; Saldin, Evgeni

    2012-01-01

    We describe a future possible upgrade of the European XFEL consisting in the construction of an undulator beamline dedicated to life science experiments. The availability of free undulator tunnels at the European XFEL facility offers a unique opportunity to build a beamline optimized for coherent diffraction imaging of complex molecules, like proteins and other biologically interesting structures. Crucial parameters for such bio-imaging beamline are photon energy range, peak power, and pulse duration. Key component of the setup is the undulator source. The peak power is maximized in the photon energy range between 3 keV and 13 keV by the use of a very efficient combination of self-seeding, fresh bunch and tapered undulator techniques. The unique combination of ultra-high peak power of 1 TW in the entire energy range, and ultrashort pulse duration tunable from 2 fs to 10 fs, would allow for single shot coherent imaging of protein molecules with size larger than 10 nm. Also, the new beamline would enable imagin...

  19. From the meso to the nanoscopic scale through synchrotron imaging approaches: advances and near future at the NSLS-II SRX beamline

    Science.gov (United States)

    De Andrade, V.; Thieme, J.; Ganne, J.; Beck, P.; Fayard, B.; Salomé, M.

    2012-12-01

    Earth and planetary samples are commonly complex polycrystalline systems with various scale-level chemical and structural heterogeneities. They can present various crystallinity states, fine mechanical mixings of phases within a micrometer cube, micro-domains differentially affected by diverse geodynamic events. During the last decade, many questions in Earth Sciences were addressed with synchrotron techniques. Indeed, these big instruments now worldwide spreads are well equipped for unraveling the wealth of information stored in geomaterials. A large spectrum of cutting edge techniques (enabling phase identification, 3D chemical imaging, elemental speciation determination…) is available with mm to ~10 nm large X-ray beams, with sensitivity in some cases below the ppm. In this presentation, we will first underscore the predominant contribution of a newly developed synchrotron imaging technique[1] to metamorphic rocks studies. The technique allows to perform hard X-rays full-field imaging spectroscopy with high spectral and spatial resolution (Thieme, J, et al., "The sub-micron resolution X-ray spectroscopy beamline at NSLS-II", Nuclear Instruments and Methods in Physics Research Section A, 649(1), 46-48 (2011).

  20. ELIMED: MEDICAL APPLICATION AT ELI-BEAMLINES. STATUS OF THE COLLABORATION AND FIRST RESULTS

    Directory of Open Access Journals (Sweden)

    Francesco Schillaci

    2014-08-01

    Full Text Available ELI-Beamlines is one of the four pillars of the ELI (Extreme Light Infrastructure pan-European project. It will be an ultrahigh-intensity, high repetition-rate, femtosecond laser facility whose main goal is to generate and apply high-brightness X-ray sources and accelerated charged particles. In particular, medical applications are treated by the ELIMED task force, which has been launched by collaboration between ELI and INFN researchers. ELIMED aims to demonstrate the clinical applicability of laser accelerated ions. In this article, the state of the ELIMED project and the first scientific results are reported. The design and realisation of a preliminary beam handling system and of an advanced spectrometer for diagnostics of high energy (multi-MeV laser-accelerated ion beams will also be briefly presented.

  1. Achieving Vibration Stability of the NSLS-II Hard X-ray Nanoprobe Beamline

    Energy Technology Data Exchange (ETDEWEB)

    Simos, N.

    2010-08-30

    The Hard X-ray Nanoprobe (HXN) Beamline of National Synchrotron Light Source II (NSLS-lI) requires high levels of stability in order to achieve the desired instrument resolution. To ensure that the design of the endstation helps meet the stringent criteria and that natural and cultural vibration is mitigated both passively and actively, a comprehensive study complimentary to the design process has been undertaken. Vibration sources that have the potential to disrupt sensitive experiments such as wind, traffic and NSLS II operating systems have been studied using state of the art simulations and an array of field data. Further, final stage vibration isolation principles have been explored in order to be utilized in supporting endstation instruments. This paper presents results of the various study aspects and their influence on the HXN design optimization.

  2. A Johann-type X-ray emission spectrometer at the Rossendorf beamline.

    Science.gov (United States)

    Kvashnina, Kristina O; Scheinost, Andreas C

    2016-05-01

    This paper gives a detailed description, including equations, of the Johann-type X-ray emission spectrometer which has been recently installed and tested at the Rossendorf beamline (ROBL) of the European Synchrotron Radiation Facility. The spectrometer consists of a single spherically bent crystal analyzer and an avalanche photodiode detector positioned on the vertical Rowland cycle of 1 m diameter. The hard X-ray emission spectrometer (∼3.5-25 keV) operates at atmospheric pressure and covers the Bragg angles of 65°-89°. The instrument has been tested at high and intermediate incident energies, i.e. at the Zr K-edge and at the Au L3-edge, in the second experimental hutch of ROBL. The spectrometer is dedicated for studying actinides in materials and environmental samples by high-energy-resolution X-ray absorption and X-ray emission spectroscopies.

  3. Stress mitigation of x-ray beamline monochromators using topography test unit.

    Energy Technology Data Exchange (ETDEWEB)

    Maj, J.; Waldschmidt, G.; Baldo, P.; Macrander, A.; Koshelev, I.; Huang, R.; Maj, L.; Maj, A.; Univ. of Chicago; Northeastern Ohio Univ. Coll. of Medicine; Rosalind Franklin Univ. of Medicine and Science

    2007-01-01

    Silicon and diamond monochromators (crystals), often used in the Advanced Photon Source X-ray beamlines, require a good quality surface finish and stress-free installation to ensure optimal performance. The device used to mount the crystal has been shown to be ajor contributing source of stress. In this case, an adjustable mounting device is an effective method of reducing stresses and improve the rocking curve to levels much closer to ideal. Analysis by a topography test unit has been used to determine the distribution of stresses and to measure the rocking curve, as well as create CCD images of the crystal. This paper describes the process of measuring these stresses and manipulating the mounting device and crystal to create a substantially improved monochromator.

  4. Advanced photoelectric effect experiment beamline at Elettra: A surface science laboratory coupled with Synchrotron Radiation.

    Science.gov (United States)

    Panaccione, G; Vobornik, I; Fujii, J; Krizmancic, D; Annese, E; Giovanelli, L; Maccherozzi, F; Salvador, F; De Luisa, A; Benedetti, D; Gruden, A; Bertoch, P; Polack, F; Cocco, D; Sostero, G; Diviacco, B; Hochstrasser, M; Maier, U; Pescia, D; Back, C H; Greber, T; Osterwalder, J; Galaktionov, M; Sancrotti, M; Rossi, G

    2009-04-01

    We report the main characteristics of the advanced photoelectric effect experiments beamline, operational at Elettra storage ring, featuring a fully independent double branch scheme obtained by the use of chicane undulators and able to keep polarization control in both linear and circular mode. The paper describes the novel technical solutions adopted, namely, (a) the design of a quasiperiodic undulator resulting in optimized suppression of higher harmonics over a large photon energy range (10-100 eV), (b) the thermal stability of optics under high heat load via cryocoolers, and (c) the end station interconnected setup allowing full access to off-beam and on-beam facilities and, at the same time, the integration of users' specialized sample growth chambers or modules.

  5. Upgrading of the PETRA-2 beamline at HASYLAB for materials science analyses

    CERN Document Server

    Kampmann, R; Burmester, J; Santos, J F D; Franz, H; Haese-Seiller, M; Marmotti, M

    2001-01-01

    The high energy synchrotron radiation beamline PETRA-2 at HASYLAB has been extended by two 2D-position sensitive multi-wire Xe/CO sub 2 detectors with an active area of (300 mm) sup 2 and a detection probability of approx 10% for 100 keV photons. The detectors may be placed at distances between approx 1 m and 8 m from the sample in order to cover large space angles or to measure with high resolution, respectively. Fast 3D-data acquisition systems allow for analyses of continuous processes with excellent time resolution and sample movements during measurements with continuously operating detectors. The experimental set up will be especially used for analyses of residual stresses, local textures and kinetics of phase transformations.

  6. A new experiment station on beamline 4B7A at Beijing Synchrotron Radiation Facility

    Science.gov (United States)

    Zheng, L.; Zhao, Y. D.; Tang, K.; Ma, C. Y.; Hong, C. H.; Han, Y.; Cui, M. Q.; Guo, Z. Y.

    2014-11-01

    A new experiment station was installed on beamline 4B7A at Beijing Synchrotron Radiation Facility (BSRF), making it possible to record X-ray absorption fine structure (XAFS) spectrum in three modes over an energy range from 1750 eV to 6000 eV. A 13-element Si(Li) array detector and a single-element SDD detector were used to acquire data in partial fluorescence yield (PFY) mode. Two low-pressure noble gas ion chambers were adopted for measuring XAFS in transmission mode. In total electron yield (TEY) mode the current of sample is recorded. Solid, wet and liquid samples were suitable for this experimental station. Some representative results obtained from this station were shown and discussed.

  7. An in-situ heater for the XAS beamline (12-ID) in Australia

    Science.gov (United States)

    Johannessen, B.; Hussain, Z. S.; East, D. R.; Gibson, M. A.

    2013-04-01

    To accommodate for a growing number of requests by our user community an in-situ heater has been commissioned for the X-ray absorption spectroscopy (XAS) beamline 12-ID at the Australian Synchrotron. Here, we present an in-situ method for calibrating the temperature of the heating stage based on an anharmonic, correlated Einstein model. Specifically, we show that a temperature-dependant study of a bulk metallic foil (7.5 μm Cu) can be used to accurately calibrate the temperature of the heater. We also present the temperature-dependant coordination number, bond length, Debye-Waller factor, and third order cumulant to the bond length distribution function of the material from 18K to 1074K. At the higher temperatures we find that the atomic structure is comparable to that of an amorphous or liquid material indicating a gradual transition from crystalline to disordered atomic structure.

  8. A high-precision cryogenically-cooled crystal monochromator for the APS diagnostics beamline

    Energy Technology Data Exchange (ETDEWEB)

    Rotela, E.; Yang, B.; Sharma, s.; Barcikowski, A.

    2000-07-24

    A high-precision cryogenically-cooled crystal monochromator has been developed for the APS diagnostics beamline. The design permits simultaneous measurements of the particle beam size and divergence. It provides for a large rotation angle, {minus}15{degree} to 180{degree}, with a resolution of 0.0005{degree}. The roll angle of the crystal can be adjusted by up to {+-}3{degree} with a resolution of 0.0001{degree}. A vertical translational stage, with a stroke of {+-}25 mm and resolution of 8 {micro}m, is provided to enable using different parts of the same crystal or to retract the crystal from the beam path. The modular design will allow optimization of cooling schemes to minimize thermal distortions of the crystal under high heat loads.

  9. Reaction dynamics. Extremely short-lived reaction resonances in Cl + HD (v = 1) → DCl + H due to chemical bond softening.

    Science.gov (United States)

    Yang, Tiangang; Chen, Jun; Huang, Long; Wang, Tao; Xiao, Chunlei; Sun, Zhigang; Dai, Dongxu; Yang, Xueming; Zhang, Dong H

    2015-01-02

    The Cl + H2 reaction is an important benchmark system in the study of chemical reaction dynamics that has always appeared to proceed via a direct abstraction mechanism, with no clear signature of reaction resonances. Here we report a high-resolution crossed-molecular beam study on the Cl + HD (v = 1, j = 0) → DCl + H reaction (where v is the vibrational quantum number and j is the rotational quantum number). Very few forward scattered products were observed. However, two distinctive peaks at collision energies of 2.4 and 4.3 kilocalories per mole for the DCl (v' = 1) product were detected in the backward scattering direction. Detailed quantum dynamics calculations on a highly accurate potential energy surface suggested that these features originate from two very short-lived dynamical resonances trapped in the peculiar H-DCl (v' = 2) vibrational adiabatic potential wells that result from chemical bond softening. We anticipate that dynamical resonances trapped in such wells exist in many reactions involving vibrationally excited molecules.

  10. Conceptual design of an undulator system for a dedicated bio-imaging beamline at the European X-ray FEL

    Energy Technology Data Exchange (ETDEWEB)

    Geloni, Gianluca [European XFEL GmbH, Hamburg (Germany); Kocharyan, Vitali; Saldin, Evgeni [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)

    2012-05-15

    We describe a future possible upgrade of the European XFEL consisting in the construction of an undulator beamline dedicated to life science experiments. The availability of free undulator tunnels at the European XFEL facility offers a unique opportunity to build a beamline optimized for coherent diffraction imaging of complex molecules, like proteins and other biologically interesting structures. Crucial parameters for such bio-imaging beamline are photon energy range, peak power, and pulse duration. Key component of the setup is the undulator source. The peak power is maximized in the photon energy range between 3 keV and 13 keV by the use of a very efficient combination of self-seeding, fresh bunch and tapered undulator techniques. The unique combination of ultra-high peak power of 1 TW in the entire energy range, and ultrashort pulse duration tunable from 2 fs to 10 fs, would allow for single shot coherent imaging of protein molecules with size larger than 10 nm. Also, the new beamline would enable imaging of large biological structures in the water window, between 0.3 keV and 0.4 keV. In order to make use of standardized components, at present we favor the use of SASE3-type undulator segments. The number segments, 40, is determined by the tapered length for the design output power of 1 TW. The present plan assumes the use of a nominal electron bunch with charge of 0.1 nC. Experiments will be performed without interference with the other three undulator beamlines. Therefore, the total amount of scheduled beam time per year is expected to be up to 4000 hours.

  11. 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.

  12. Preliminary measurements on the new TOF system installed at the AMS beamline of INFN-LABEC

    Energy Technology Data Exchange (ETDEWEB)

    Palla, L., E-mail: palla@fi.infn.it [Dipartimento di Fisica, Università di Pisa, e INFN Sezione di Pisa (Italy); Castelli, L. [INFN Sezione di Firenze (Italy); Czelusniak, C. [INFN Sezione di Firenze (Italy); Dipartimento di Fisica e Astronomia, Università di Firenze (Italy); Fedi, M.E. [INFN Sezione di Firenze (Italy); Giuntini, L. [INFN Sezione di Firenze (Italy); Dipartimento di Fisica e Astronomia, Università di Firenze (Italy); Liccioli, L. [INFN Sezione di Firenze (Italy); Dipartimento di Chimica Ugo Schiff, Università di Firenze (Italy); Mandò, P.A. [INFN Sezione di Firenze (Italy); Dipartimento di Fisica e Astronomia, Università di Firenze (Italy); Martini, M. [Dipartimento di Scienza dei Materiali, Università di Milano Bicocca, e INFN Sezione di Milano Bicocca, Milano (Italy); Mazzinghi, A. [INFN Sezione di Firenze (Italy); Dipartimento di Fisica e Astronomia, Università di Firenze (Italy); Ruberto, C. [INFN Sezione di Firenze (Italy); Dipartimento di Chimica Ugo Schiff, Università di Firenze (Italy); Schiavulli, L. [Dipartimento di Fisica, Università di Bari, e INFN Sezione di Bari (Italy); Sibilia, E. [Dipartimento di Scienza dei Materiali, Università di Milano Bicocca, e INFN Sezione di Milano Bicocca, Milano (Italy); Taccetti, F. [INFN Sezione di Firenze (Italy)

    2015-10-15

    A high resolution time of flight (TOF) system has been developed at LABEC, the 3 MV Tandem accelerator laboratory in Florence, in order to improve the sensitivity of AMS measurements on carbon samples with ultra-low concentration and also to measure other isotopes, such as {sup 129}I. The system can be employed to detect and identify residual interfering particles originated from the break-up of molecular isobars. The set-up has been specifically designed for low energy heavy ions: it consists of two identical time pick-off stations, each made up of a thin conductive foil and a Micro-Channel Plate (MCP) multiplier. The beamline is also equipped with a silicon detector, installed downstream the stop TOF station. In this paper the design of the new system and the implemented readout electronics are presented. The tests performed on the single time pick-off station are reported: they show that the maximum contribution to the timing resolution given by both the intrinsic MCP resolution and the electronics is ⩽500 ps (FWHM). For these tests, single particle pulsed beams of 2–5 MeV protons and 10 MeV {sup 12}C{sup 3+} ions, to simulate typical AMS conditions, were used. The preliminary TOF and TOF-E (TOF-energy) measurements performed with carbon beams after the installation of the new system on the AMS beam line are also discussed. These measurements were performed using the foil–MCP as the start stage and a silicon detector as the stop stage. The spectra acquired with carbon ions suggest the presence of a small residual background from neighboring masses reaching the end of the beamline with the same energy as the rare isotope.

  13. Optimized beamline design for macromolecular crystallography at the Cornell High Energy Synchrotron Source (CHESS) (abstract)

    Science.gov (United States)

    Schildkamp, Wilfried; Bilderback, Donald; Moffat, Keith

    1989-07-01

    The A1 station on the CHESS wiggler beamline has been the workhorse for most macromolecular crystallographic experiments. This station is equipped with a fixed energy focusing germanium (111) monochromator and a focusing total reflection mirror. Our macromolecular crystallographers made full use of the high flux of more than 1012 photons/s/mm2 and the stable beam conditions, both in position and energy resolution. As a result, the A1 station was heavily oversubscribed. CHESS is presently expanding its capabilities and a new diffraction station for macromolecular crystallography is under construction. This beamline will be powered by a 24-pole hybrid permanent magnet wiggler with a critical energy of 25 keV. A focusing monochromator, which handles a specific heat load of 10 W/mm2, will have a range of tunability which covers all relevant absorption edges from 7 to 15 keV using a Ge(111) crystal. The energy resolution and the focusing properties remain constant within a factor of 2 over the entire tunability range. We expect a brilliance of about 1013 photons/s/mm2/mrad2/0.1% bandpass. The diffraction station will be equipped with an oscillation camera which can be used with x-ray film of 5×5 or 8×10 in. size or alternatively with Kodak storage phosphors. A wide variety of clamp-on accessories, like crystal coolers, fast shutters, helium pathways, polarimeter, etc. are available. The station will contain a beampipe system, which can also be used for small angle scattering experiments with sample-to-detector distances of up to 3000 mm. The entire diffraction station, its control area, a biological preparation area, and a darkroom are to be embedded in a biological safety containment of the level BL3. This will allow diffraction studies of virulent strains of viruses and other biohazards, which could not previously be studied at synchrotron radiation sources before without causing major disruption to the normal laboratory procedure.

  14. Innovations in the design of mechanical components for a beamline -- The SRl`95 Workshop 2 summary

    Energy Technology Data Exchange (ETDEWEB)

    Kuzay, T.M. [Argonne National Lab., IL (United States); Warwick, T. [Lawrence Berkeley Lab., CA (United States)

    1995-12-31

    The Synchrotron Radiation Instrumentation 1995 Conference (SRI`95) was hosted by the Advanced Photon Source (APS) at Argonne National Laboratory (ANL). Of the many workshops within the conference, the SRI`95 Workshop 2 was ``Innovations in the Design of Mechanical Components of a Beamline``. The workshop was attended well with over 140 registrants. The following topics were discussed. Industry`s perspective on the status and future was provided by Huber Diffrationtechnik, Oxford Instruments, and Kohzu Seiko Ltd. on goniometers/diffractometers, advanced manufacturing technique of high heat load components, such as the APS photon shutter, and the specialties of monochromators provided to the third-generation synchrotrons, respectively. This was followed by a description of the engineering of a dual function monochromator design for water-cooled diamond or cryogenically cooled silicon monochromators by CMC CAT/APS. Another category was the nagging problem of sensitivity of the photon beam position monitors (XBPM) to bending magnet radiation (``BM contamination``) and the undulator magnet gap changes. Problem descriptions and suggested solutions were provided by both the Advanced Light Source (ALS) and the APS. Other innovative ideas were the cooling schemes (enhanced cooling of beamline components using metallic porous meshes including cryo-cooled applications); Glidcop photon shutter design using microchannels at the ALS; and window/filter design, manufacture and operational experiences at CHESS and PETRA/HASYLAB. Additional discussions were held on designing for micromotions and precision in the optical support systems and smart user filter schemes. This is a summary of the presentations at the Workshop. 5 refs., 5 figs.

  15. Simultaneous dynamic electrical and structural measurements of functional materials

    Energy Technology Data Exchange (ETDEWEB)

    Vecchini, C.; Stewart, M.; Muñiz-Piniella, A.; Wooldridge, J. [National Physical Laboratory, Hampton Road, Teddington TW11 0LW (United Kingdom); Thompson, P.; McMitchell, S. R. C.; Bouchenoire, L.; Brown, S.; Wermeille, D.; Lucas, C. A. [XMaS, The UK-CRG, ESRF-The European Synchrotron, CS40220, F-38043, Grenoble Cedex 09 (France); Department of Physics, University of Liverpool, Liverpool L69 3BX (United Kingdom); Lepadatu, S. [National Physical Laboratory, Hampton Road, Teddington TW11 0LW (United Kingdom); Jeremiah Horrocks Institute, University of Central Lancashire, Preston PR1 2HE (United Kingdom); Bikondoa, O.; Hase, T. P. A. [XMaS, The UK-CRG, ESRF-The European Synchrotron, CS40220, F-38043, Grenoble Cedex 09 (France); Department of Physics, University of Warwick, Coventry CV4 7AL (United Kingdom); Lesourd, M. [ESRF-The European Synchrotron, CS40220, F-38043, Grenoble Cedex 09 (France); Dontsov, D. [SIOS Meßtechnik GmbH, Am Vogelherd 46, 98693 Ilmenau (Germany); Cain, M. G. [National Physical Laboratory, Hampton Road, Teddington TW11 0LW (United Kingdom); Electrosciences Ltd., Farnham, Surrey GU9 9QT (United Kingdom)

    2015-10-15

    A new materials characterization system developed at the XMaS beamline, located at the European Synchrotron Radiation Facility in France, is presented. We show that this new capability allows to measure the atomic structural evolution (crystallography) of piezoelectric materials whilst simultaneously measuring the overall strain characteristics and electrical response to dynamically (ac) applied external stimuli.

  16. Simulation of temperature distribution by finite element analysis on different components of the EXAFS beamline at INDUS-II synchrotron source

    Indian Academy of Sciences (India)

    D Bhattacharyya; S N Jha; N C Das; Vishnu Verma; S G Markandeya; A K Ghosh

    2005-12-01

    An extended X-ray absorption fine structure (EXAFS) beamline is being developed for the INDUS-II synchrotron source. Several optical and mechanical components of the beamline are exposed to high intensity synchrotron radiation while in operation. The temperature rise on different components of the beamline on exposure to the synchrotron beam has been simulated by finite element analysis. Design of the cooling mechanism for each of these components has been carried out and estimation of the temperature rise has also been done incorporating the cooling mechanism.

  17. Hot spot formation and chemical reaction initiation in shocked HMX crystals with nanovoids: a large-scale reactive molecular dynamics study.

    Science.gov (United States)

    Zhou, Tingting; Lou, Jianfeng; Zhang, Yangeng; Song, Huajie; Huang, Fenglei

    2016-07-14

    We report million-atom reactive molecular dynamic simulations of shock initiation of β-cyclotetramethylene tetranitramine (β-HMX) single crystals containing nanometer-scale spherical voids. Shock induced void collapse and subsequent hot spot formation as well as chemical reaction initiation are observed which depend on the void size and impact strength. For an impact velocity of 1 km s(-1) and a void radius of 4 nm, the void collapse process includes three stages; the dominant mechanism is the convergence of upstream molecules toward the centerline and the downstream surface of the void forming flowing molecules. Hot spot formation also undergoes three stages, and the principal mechanism is kinetic energy transforming to thermal energy due to the collision of flowing molecules on the downstream surface. The high temperature of the hot spot initiates a local chemical reaction, and the breakage of the N-NO2 bond plays the key role in the initial reaction mechanism. The impact strength and void size have noticeable effects on the shock dynamical process, resulting in a variation of the predominant mechanisms leading to void collapse and hot spot formation. Larger voids or stronger shocks result in more intense hot spots and, thus, more violent chemical reactions, promoting more reaction channels and generating more reaction products in a shorter duration. The reaction products are mainly concentrated in the developed hot spot, indicating that the chemical reactivity of the hmx crystal is greatly enhanced by void collapse. The detailed information derived from this study can aid a thorough understanding of the role of void collapse in hot spot formation and the chemical reaction initiation of explosives.

  18. Using the Seismology of Non-magnetic Chemically Peculiar Stars as a Probe of Dynamical Processes in Stellar Interiors

    Indian Academy of Sciences (India)

    Sylvain Turcotte

    2005-06-01

    Chemical composition is a good tracer of the hydrodynamical processes that occur in stars as they often lead to mixing and particle transport. By comparing abundances predicted by models and those observed in stars we can infer some constraints on those mixing processes. As pulsations in the stars are often very sensitive to chemical composition, we can use asteroseismology to probe the internal chemical composition of stars where no direct observations are possible. In this paper I focus on main sequence stars Am, Bootis, and HgMn stars and discuss what we can learn of mixing processes in these stars from seismology.

  19. Using the seismology of non-magnetic chemically peculiar stars as a probe of dynamical processes in stellar interiors

    CERN Document Server

    Turcotte, S

    2005-01-01

    Chemical composition is a good tracer of hydrodynamical processes that occur in stars as they often lead to mixing and particle transport. By comparing abundances predicted by models and those observed in stars we can infer some constraints on those mixing processes. As pulsations in stars are often very sensitive to chemical composition, we can use asteroseismology to probe the internal chemical composition of stars where no direct observations are possible. In this paper I focus on main sequence stars Am, lambda bootis, and HgMn stars and discuss what we can learn of mixing processes in those stars from seismology.

  20. Soil pH Dynamics and Nitrogen Transformations Under Long-Term Chemical Fertilization in Four Typical Chinese Croplands

    Institute of Scientific and Technical Information of China (English)

    MENG Hong-qi; XU Ming-gang; L Jia-long; HE Xin-hua; LI Jian-wei; SHI Xiao-jun; PENG Chang; WANG Bo-ren; ZHANG Hui-min

    2013-01-01

    Long-term fertilization experiment provides the platform for understanding the proton budgets in nitrogen transformations of agricultural ecosystems. We analyzed the historical (1990-2005) observations on four agricultural long-term experiments in China (Changping, Chongqing, Gongzhuling and Qiyang) under four different fertilizations, i.e., no-fertilizer (control), sole chemical nitrogen fertilizer (FN), sole chemical phosphorous and potassium fertilizers (FPK) and chemical nitrogen, phosphorous and potassium fertilizers (FNPK). The significant decline in topsoil pH was caused not only by chemical N fertilization (0.29 and 0.89∆pH at Gongzhuling and Qiyang, respectively) but also by chemical PK fertilization (0.59∆pH at Gongzhuling). The enhancement of available nutrients in the topsoil due to long-term direct nutrients supply with chemical fertilizers was in the descending order of available P (168-599%)>available K (16-189%)>available N (9-33%). The relative rate of soil pH decline was lower under long-term judicious chemical fertilization (-0.036-0.034 ∆pH yr-1) than that under long-term sole N or PK fertilization (0.016-0.086 ∆pH yr-1). Long-term judicious chemical fertilization with N, P and K elements decreases the nutritional limitation to normal crop growth, under which more N output was distributed in biomass removal rather than the loss via nitrate leaching. We concluded that the N distribution percentage of nitrate leaching to biomass removal might be a suitable indicator to the sensitivity of agricultural ecosystems to acid inputs.