WorldWideScience

Sample records for cluster ionization potentials

  1. Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Peng, Bo; Govind, Niranjan; Apra, Edoardo; Klemm, Michael; Hammond, Jeff R.; Kowalski, Karol

    2017-02-03

    In this paper we apply equation-of-motion coupled cluster (EOMCC) methods in studies of vertical ionization potentials (IP) and electron affinities (EA) for sin- gled walled carbon nanotubes. EOMCC formulations for ionization potentials and electron affinities employing excitation manifolds spanned by single and double ex- citations (IP/EA-EOMCCSD) are used to study IPs and EAs of nanotubes as a function of nanotube length. Several armchair nanotubes corresponding to C20nH20 models with n = 2 - 6 have been used in benchmark calculations. In agreement with previous studies, we demonstrate that the electronegativity of C20nH20 systems remains, to a large extent, independent of nanotube length. We also compare IP/EA- EOMCCSD results with those obtained with the coupled cluster models with single and double excitations corrected by perturbative triples, CCSD(T), and density func- tional theory (DFT) using global and range-separated hybrid exchange-correlation functionals.

  2. Ionization of nitrogen cluster beam

    International Nuclear Information System (INIS)

    Yano, Katsuki; Be, S.H.; Enjoji, Hiroshi; Okamoto, Kosuke

    1975-01-01

    A nitrogen cluster beam (neutral particle intensity of 28.6 mAsub(eq)) is ionized by electron collisions in a Bayard-Alpert gauge type ionizer. The extraction efficiency of about 65% is obtained at an electron current of 10 mA with an energy of 50 eV. The mean cluster size produced at a pressure of 663 Torr and temperature of 77.3 K is 2x10 5 molecules per cluster. By the Coulomb repulsion force, multiply ionized cluster ions are broken up into smaller fragments and the cluster ion size reduces to one-fourth at an electron current of 15 mA. Mean neutral cluster sizes depend strongly on the initial degree of saturation PHI 0 and are 2x10 5 , 7x10 4 and 3x10 4 molecules per cluster at PHI 0 's of 0.87, 0.66 and 0.39, respectively. (auth.)

  3. Possible ionization ''ignition'' in laser-driven clusters

    International Nuclear Information System (INIS)

    Rose-Petruck, C.; Schafer, K.J.; Barty, C.P.J.

    1995-01-01

    The authors use Classical Trajectory Monte Carlo (CTMC) simulations to study the ionization of small rare gas clusters in short pulse, high intensity laser fields. They calculate, for a cluster of 25 neon atoms, the ionization stage reached and the average kinetic energy of the ionized electrons as functions of time and peak laser intensity. The CTMC calculations mimic the results of the much simpler barrier suppression model in the limit of isolated atoms. At solid density the results give much more ionization in the cluster than that predicted by the barrier suppression model. They find that when the laser intensity reaches a threshold value such that on average one electron is ionized from each atom, the cluster atoms rapidly move to higher ionization stages, approaching Ne +8 in a few femtoseconds. This ignition process creates an ultrafast pulse of energetic electrons in the cluster at quite modest laser intensities

  4. Ionization and Coulomb explosion of small uranium oxide clusters

    International Nuclear Information System (INIS)

    Ross, Matt W; Castleman, A W Jr

    2012-01-01

    Femtosecond pulses are used to study the strong-field ionization and subsequent Coulomb explosion of small uranium oxide clusters. The resulting high atomic charge states are explored as a function of laser intensity and compared to ionization rates calculated using semi-classical tunneling theory with sequential ionization potential values. The gap in laser intensity between saturation intensity values for the 7s, 6d, and 5f orbitals are identified and quantified. Extreme charge states of oxygen up to O 4+ are observed indicating multiple ionization enhancement processes occurring within the clusters. The peak splittings of the atomic charge states are explored and compared to previous results on transition metal oxide species. Participation of the 5f orbitals in bonding is clearly identified based on the saturation intensity dependence of oxygen to uranium metal.

  5. Electron impact ionization of large krypton clusters

    Institute of Scientific and Technical Information of China (English)

    Li Shao-Hui; Li Ru-Xin; Ni Guo-Quan; Xu Zhi-Zhan

    2004-01-01

    We show that the detection of ionization of very large van der Waals clusters in a pulsed jet or a beam can be realized by using a fast ion gauge. Rapid positive feedback electron impact ionization and fragmentation processes,which are initially ignited by electron impact ionization of the krypton clusters with the electron current of the ion gauge, result in the appearance of a progressional oscillation-like ion spectrum, or just of a single fast event under critical conditions. Each line in the spectrum represents a correlated explosion or avalanche ionization of the clusters.The phenomena have been analysed qualitatively along with a Rayleigh scattering experiment of the corresponding cluster jet.

  6. Laser ionization of molecular clusters

    International Nuclear Information System (INIS)

    Desai, S.; Feigerle, C.S.

    1995-01-01

    Multiphoton ionization coupled with mass spectrometry was used to investigate molecular cluster distributions. Three examples will be discussed in this presentation. First, in studies of neat nitric oxide clusters, (NO) m , an interesting odd-even intensity alternation was observed and will be discussed in terms of electron-pairing considerations. In a separate study, the binary clusters comprising nitric oxide and methane preferentially form a stoichiometric cluster made up of repeating units of (NO) 2 CH 4 . These presumably represent a particularly strongly bound open-quotes van der Waalsclose quotes subunit. Finally, in similar studies of neat carbon disulfide clusters, (CS 2 ) m , additional photon absorption after the two-photon ionization step stimulates a series of intracluster ion-molecular reactions leading to formation of S m + and (CS) m + polymers, as well as intermediate species such as S m + (CS 2 ). This molecular cluster analogue of open-quotes laser snowclose quotes will be described in detail

  7. Time expansion chamber and single ionization cluster measurement

    International Nuclear Information System (INIS)

    Walenta, A.H.

    1978-10-01

    The time expansion chamber (TEC), a new type of drift chamber, allows the measurement of microscopic details of ionization. The mean drift time interval from subsequent sngle ionization clusters of a relativistic particle in the TEC can be made large enough compared to the width of a anode signal to allow the recording of the clusters separately. Since single primary electrons can be detected, the cluster counting would allow an improved particle separation using the relativistic rise of primary ionization. In another application, very high position accuracy for track detectors or improved energy resolution may be obtained. Basic ionization phenomena and drift properties can be measured at the single electron level

  8. Formation of positive cluster ions Li(n) Br (n = 2-7) and ionization energies studied by thermal ionization mass spectrometry.

    Science.gov (United States)

    Veličković, S R; Đustebek, J B; Veljković, F M; Veljković, M V

    2012-05-01

    Clusters of the type Li(n)X (X = halides) can be considered as potential building blocks of cluster-assembly materials. In this work, Li(n)Br (n = 2-7) clusters were obtained by a thermal ionization source of modified design and selected by a magnetic sector mass spectrometer. Positive ions of the Li(n)Br (n = 4-7) cluster were detected for the first time. The order of ion intensities was Li(2)Br(+) > Li(4)Br(+) > Li(5)Br(+) > Li(6)Br(+) > Li(3)Br(+). The ionization energies (IEs) were measured and found to be 3.95 ± 0.20 eV for Li(2)Br, 3.92 ± 0.20 eV for Li(3)Br, 3.93 ± 0.20 eV for Li(4)Br, 4.08 ± 0.20 eV for Li(5)Br, 4.14 ± 0.20 eV for Li(6)Br and 4.19 ± 0.20 eV for Li(7)Br. All of these clusters have a much lower ionization potential than that of the lithium atom, so they belong to the superalkali class. The IEs of Li(n)Br (n = 2-4) are slightly lower than those in the corresponding small Li(n) or Li(n)H clusters, whereas the IEs of Li(n)Br are very similar to those of Li(n) or Li(n)H for n = 5 and 6. The thermal ionization source of modified design is an important means for simultaneously obtaining and measuring the IEs of Li(n)Br (n = 2-7) clusters (because their ions are hermodynamically stable with respect to the loss of lithium atoms in the gas phase) and increasingly contributes toward the development of clusters for practical applications. Copyright © 2012 John Wiley & Sons, Ltd.

  9. On the calculation of the energies of dissociation, cohesion, vacancy formation, electron attachment, and the ionization potential of small metallic clusters containing a monovacancy

    Science.gov (United States)

    Pogosov, V. V.; Reva, V. I.

    2017-09-01

    In terms of the model of stable jellium, self-consistent calculations of spatial distributions of electrons and potentials, as well as of energies of dissociation, cohesion, vacancy formation, electron attachment, and ionization potentials of solid clusters of Mg N , Li N (with N ≤ 254 ) and of clusters containing a vacancy ( N ≥ 12) have been performed. The contribution of a monovacancy to the energy of the cluster and size dependences of its characteristics and of asymptotics have been discussed. Calculations have been performed using a SKIT-3 cluster at Glushkov Institute of Cybernetics, National Academy of Sciences, Ukraine (Rpeak = 7.4 Tflops).

  10. Picosecond multiphoton ionization of atomic and molecular clusters

    International Nuclear Information System (INIS)

    Miller, J.C.; Smith, D.B.

    1990-01-01

    High peak-power picosecond laser pulses have been used for the first time to effect nonresonant or resonant multiphoton ionization (MPI) of clusters generated in a supersonic nozzle expansion. The resulting ions are subsequently detected and characterized by time-of-flight mass spectroscopy. Specifically, we present results involving MPI of clusters of xenon and nitric oxide. Previous MPI studies of many molecular clusters using nanosecond lasers have not been successful in observing the parent ion, presumably due to fast dissociation channels. It is proposed that the present technique is a new and rather general ionization source for cluster studies which is complementary to electron impact but may, in addition, provide unique spectroscopic or dynamical information. 23 refs., 5 figs

  11. Fragmentation pathways of tungsten hexacarbonyl clusters upon electron ionization

    Energy Technology Data Exchange (ETDEWEB)

    Neustetter, M.; Jabbour Al Maalouf, E.; Denifl, S., E-mail: Stephan.Denifl@uibk.ac.at, E-mail: plimaovieira@fct.unl.pt [Institut für Ionenphysik und Angewandte Physik, Universität Innsbruck, Technikerstrasse 25, A-6020 Innsbruck (Austria); Limão-Vieira, P., E-mail: Stephan.Denifl@uibk.ac.at, E-mail: plimaovieira@fct.unl.pt [Institut für Ionenphysik und Angewandte Physik, Universität Innsbruck, Technikerstrasse 25, A-6020 Innsbruck (Austria); Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica (Portugal)

    2016-08-07

    Electron ionization of neat tungsten hexacarbonyl (W(CO){sub 6}) clusters has been investigated in a crossed electron-molecular beam experiment coupled with a mass spectrometer system. The molecule is used for nanofabrication processes through electron beam induced deposition and ion beam induced deposition techniques. Positive ion mass spectra of W(CO){sub 6} clusters formed by electron ionization at 70 eV contain the ion series of the type W(CO){sub n}{sup +} (0 ≤ n ≤ 6) and W{sub 2}(CO){sub n}{sup +} (0 ≤ n ≤ 12). In addition, a series of peaks are observed and have been assigned to WC(CO){sub n}{sup +} (0 ≤ n ≤ 3) and W{sub 2}C(CO){sub n}{sup +} (0 ≤ n ≤ 10). A distinct change of relative fragment ion intensity can be observed for clusters compared to the single molecule. The characteristic fragmentation pattern obtained in the mass spectra can be explained by a sequential decay of the ionized organometallic, which is also supported by the study of the clusters when embedded in helium nanodroplets. In addition, appearance energies for the dissociative ionization channels for singly charged ions have been estimated from experimental ion efficiency curves.

  12. Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C{sub 60} and C{sub 70}

    Energy Technology Data Exchange (ETDEWEB)

    Bhaskaran-Nair, Kiran [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70802 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Kowalski, Karol, E-mail: karol.kowalski@pnnl.gov [William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O.Box 999, Richland, Washington 99352 (United States); Moreno, Juana; Jarrell, Mark [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70802 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Shelton, William A. [Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Cain Department of Chemical Engineering, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)

    2014-08-21

    In both molecular and periodic solid-state systems there is a need for the accurate determination of the ionization potential and the electron affinity for systems ranging from light harvesting polymers and photocatalytic compounds to semiconductors. The development of a Green's function approach based on the coupled cluster (CC) formalism would be a valuable tool for addressing many properties involving many-body interactions along with their associated correlation functions. As a first step in this direction, we have developed an accurate and parallel efficient approach based on the equation of motion-CC technique. To demonstrate the high degree of accuracy and numerical efficiency of our approach we calculate the ionization potential and electron affinity for C{sub 60} and C{sub 70}. Accurate predictions for these molecules are well beyond traditional molecular scale studies. We compare our results with experiments and both quantum Monte Carlo and GW calculations.

  13. Fragmentation of cluster ions produced by electron impact ionization

    International Nuclear Information System (INIS)

    Parajuli, R.

    2001-12-01

    dissociation of dimer ions has also been analyzed. For these small systems there is no longer vibrational predissociation causing the metastable decay on the μs time scale but electronic predissociation is operative. The shape of the MIKE fragment ion peaks is in this case no longer Gaussian but consists of different components, which are either Gaussian or flat topped. In order to assign these measured quite different and very characteristic KERD to decay reactions of specific states of the various dimer ions our experimental findings are compared with calculated potential energy curves in the case of argon dimer ions. Besides statistically driven monomer evaporation, metastable fragmentation of mass selected neon cluster ions, produced by electron impact ionization of a neutral cluster beam under conditions that lead to isolated electronically excited species (excitons) within the cluster was analyzed too. Metastable fractions for parent ions up to Ne 2 0 + have been determined. The total kinetic energy release derived from the width of fragment ion peaks for the exciton driven metastable decay exceeds the value obtained for statistically driven monomer evaporation reactions by at least an order of magnitude. Following up the work on rare gas clusters ions, measurements on metastable fractions and kinetic energy release distribution to N 2 and O 2 cluster and dimer ions have been performed. From the data of average kinetic energy release the binding energies of the decaying cluster ions have been calculated using finite heat bath theory for large stoichiometric N 2 and O 2 clusters ions. The binding energies values are in fair agreement with previous results based on gas phase ion equilibria measurements and the corresponding bulk value. A composite MIKE-peak is observed in the case of N2 dimer ions while the MIKE-peak of O 2 dimer consists of two Gaussian peaks. Moreover, decay reactions involving O 2 and O 3 evaporation from odd numbered oxygen cluster ions have also been

  14. Ionized-cluster source based on high-pressure corona discharge

    International Nuclear Information System (INIS)

    Lokuliyanage, K.; Huber, D.; Zappa, F.; Scheier, P.

    2006-01-01

    Full text: It has been demonstrated that energetic beams of large clusters, with thousands of atoms, can be a powerful tool for surface modification. Normally ionized cluster beams are obtained by electron impact on neutral beams produced in a supersonic expansion. At the University of Innsbruck we are pursuing the realization of a high current cluster ion source based on the corona discharge.The idea in the present case is that the ionization should occur prior to the supersonic expansion, thus supersede the need of subsequent electron impact. In this contribution we present the project of our source in its initial stage. The intensity distribution of cluster sizes as a function of the source parameters, such as input pressure, temperature and gap voltage, are investigated with the aid of a custom-built time of flight mass spectrometer. (author)

  15. Formation and metastable decomposition of unprotonated ammonia cluster ions upon femtosecond ionization

    International Nuclear Information System (INIS)

    Buzza, S.A.; Wei, S.; Purnell, J.; Castleman, A.W. Jr.

    1995-01-01

    The formation and metastable dissociation mechanism of unprotonated ammonia cluster ions, (NH 3 ) + n , produced by multiphoton ionization (MPI) at 624 nm and a nominal pulse width of 350 fs, are investigated through a reflectron time-of-flight (TOF) mass spectrometric technique. Detection of the unprotonated ions after femtosecond and nanosecond multiphoton ionization under various intensity conditions is explained. The role of the energy of the ionizing photons, and the observation of these ions after femtosecond MPI is examined. The formation of the unprotonated series is found to be a function of intensity in the case of ionization on the nanosecond time scale, but not so for the femtosecond time domain. The results can be explained in terms of ionization mechanisms and ionizing pulse durations. The findings of the present study suggest that the unprotonated ions are trapped behind the barrier to intracluster proton transfer and/or concomitant NH 2 loss. The studies of metastable decomposition also reveal that the unprotonated ammonia cluster ions dissociate in the field-free region of the TOF by losing an NH 2 radical rather than via the evaporative loss of NH 3 as occurs for protonated clusters. Additionally, isotopic investigations of the unimolecular decay reveal a strong dependence on the conditions of cluster formation. The cluster formation condition dependence of the unimolecular decay is further investigated by altering formation temperatures and observing the consequences reflected by changes in the spontaneous metastable decay rate constant. This is a unique example of a cluster system whose metastable dissociation does not obey an evaporative ensemble model

  16. Atomic size effect on the formation of ionized cluster beam epitaxy in Lennard-Jones systems

    International Nuclear Information System (INIS)

    Hsieh Horngming; Averback, R.S.

    1991-01-01

    Ionized cluster beam deposition is studied by molecular dynamics simulations in which the atomic size of incident cluster atoms is different from the size of substrate atoms. Lennard-Jones interatomic potentials are used for the two-component system. The results provide the morphologies of the overlayers for various atomic sizes and are compared to simulation results of molecular beam epitaxy. (orig.)

  17. Single-Photon Ionization Soft-X-Ray Laser Mass Spectrometry of Potential Hydrogen Storage Materials

    Science.gov (United States)

    Dong, F.; Bernstein, E. R.; Rocca, J. J.

    A desk-top size capillary discharge 46.9 nm lasear is applied in the gas phase study of nanoclusters. The high photon energy allows for single-photon ionization mass spectrometry with reduced cluster fragmentation. In the present studies, neutral Al m C n and Al m C n H x cluster are investigation for the first time. Single photon ionization through 46.9 nm, 118 nm, 193 nm lasers is used to detect neutral cluster distributions through time of flight mass spectrometry. Al m C n clusters are generated through laser ablation of a mixture of Al and C powders pressed into a disk. An oscillation of the vertical ionization energies (VIEs) of Al m C n clusters is observed in the experiments. The VIEs of Al m C n clusters changes as a function of the numbers of Al and C atoms in the clusters. Al m C n H x clusters are generated through an Al ablation plasma-hydrocarbon reaction, an Al-C ablation plasma reacting with H2 gas, or through cold Al m C n clusters reacting with H2 gas in a fast flow reactor. DFT and ab inito calculations are carried out to explore the structures, IEs, and electronic structures of Al m C n H x clusters. C=C bonds are favored for the lowest energy structures for Al m C n clusters. Be m C n H x are generated through a beryllium ablation plasma-hydrocarbon reaction and detected by single photon ionization of 193 nm laser. Both Al m C n H x and Be m C n H x are considered as potential hydrogen storage materials.

  18. Coupled-cluster treatment of molecular strong-field ionization

    Science.gov (United States)

    Jagau, Thomas-C.

    2018-05-01

    Ionization rates and Stark shifts of H2, CO, O2, H2O, and CH4 in static electric fields have been computed with coupled-cluster methods in a basis set of atom-centered Gaussian functions with a complex-scaled exponent. Consideration of electron correlation is found to be of great importance even for a qualitatively correct description of the dependence of ionization rates and Stark shifts on the strength and orientation of the external field. The analysis of the second moments of the molecular charge distribution suggests a simple criterion for distinguishing tunnel and barrier suppression ionization in polyatomic molecules.

  19. X-RAY SIGNATURES OF NON-EQUILIBRIUM IONIZATION EFFECTS IN GALAXY CLUSTER ACCRETION SHOCK REGIONS

    International Nuclear Information System (INIS)

    Wong, Ka-Wah; Sarazin, Craig L.; Ji Li

    2011-01-01

    The densities in the outer regions of clusters of galaxies are very low, and the collisional timescales are very long. As a result, heavy elements will be under-ionized after they have passed through the accretion shock. We have studied systematically the effects of non-equilibrium ionization for relaxed clusters in the ΛCDM cosmology using one-dimensional hydrodynamic simulations. We found that non-equilibrium ionization effects do not depend on cluster mass, but depend strongly on redshift which can be understood by self-similar scaling arguments. The effects are stronger for clusters at lower redshifts. We present X-ray signatures such as surface brightness profiles and emission lines in detail for a massive cluster at low redshift. In general, soft emission (0.3-1.0 keV) is enhanced significantly by under-ionization, and the enhancement can be nearly an order of magnitude near the shock radius. The most prominent non-equilibrium ionization signature we found is the O VII and O VIII line ratio. The ratios for non-equilibrium ionization and collisional ionization equilibrium models are different by more than an order of magnitude at radii beyond half of the shock radius. These non-equilibrium ionization signatures are equally strong for models with different non-adiabatic shock electron heating efficiencies. We have also calculated the detectability of the O VII and O VIII lines with the future International X-ray Observatory (IXO). Depending on the line ratio measured, we conclude that an exposure of ∼130-380 ks on a moderate-redshift, massive regular cluster with the X-ray Microcalorimeter Spectrometer (XMS) on the IXO will be sufficient to provide a strong test for the non-equilibrium ionization model.

  20. Clustered DNA damages induced in human hematopoietic cells by low doses of ionizing radiation

    Science.gov (United States)

    Sutherland, Betsy M.; Bennett, Paula V.; Cintron-Torres, Nela; Hada, Megumi; Trunk, John; Monteleone, Denise; Sutherland, John C.; Laval, Jacques; Stanislaus, Marisha; Gewirtz, Alan

    2002-01-01

    Ionizing radiation induces clusters of DNA damages--oxidized bases, abasic sites and strand breaks--on opposing strands within a few helical turns. Such damages have been postulated to be difficult to repair, as are double strand breaks (one type of cluster). We have shown that low doses of low and high linear energy transfer (LET) radiation induce such damage clusters in human cells. In human cells, DSB are about 30% of the total of complex damages, and the levels of DSBs and oxidized pyrimidine clusters are similar. The dose responses for cluster induction in cells can be described by a linear relationship, implying that even low doses of ionizing radiation can produce clustered damages. Studies are in progress to determine whether clusters can be produced by mechanisms other than ionizing radiation, as well as the levels of various cluster types formed by low and high LET radiation.

  1. Ionization and fragmentation of water clusters by fast highly charged ions

    International Nuclear Information System (INIS)

    Adoui, L; Cassimi, A; Gervais, B; Grandin, J-P; Guillaume, L; Maisonny, R; Legendre, S; Tarisien, M; Lopez-Tarifa, P; Alcami, M; Martin, F; Politis, M-F; Penhoat, M-A Herve du; Vuilleumier, R; Gaigeot, M-P; Tavernelli, I

    2009-01-01

    We study the dissociative ionization of water clusters by impact of 12 MeV/u Ni 25+ ions. Cold target recoil ion momentum spectroscopy (COLTRIMS) is used to obtain information about stability, energetics and charge mobility of the ionized water clusters. An unusual stability of the H 9 O + 4 ion is observed, which could be the signature of the so-called Eigen structure in gas-phase water clusters. From the analysis of coincidences between charged fragments, we conclude that charge mobility is very high and is responsible for the formation of protonated water clusters, (H 2 O) n H + , that dominate the mass spectrum. These results are supported by Car-Parrinello molecular dynamics and time-dependent density functional theory simulations, which also reveal the mechanisms of such mobility.

  2. Initial events in the cellular effects of ionizing radiations: clustered damage in DNA

    International Nuclear Information System (INIS)

    Goodhead, D.T.

    1994-01-01

    Ionizing radiations produce many hundreds of different simple chemical products in DNA and also multitudes of possible clustered combinations. The simple products, including single-strand breaks, tend to correlate poorly with biological effectiveness. Even for initial double-strand breaks, as a broad class, there is apparently little or no increase in yield with increasing ionization density, in contrast with the large rise in relative biological effectiveness for cellular effects. Track structure analysis has revealed that clustered DNA damage of severity greater than simple double-strand breaks is likely to occur at biologically relevant frequencies with all ionizing radiations. Studies are in progress to describe in more detail the chemical nature of these clustered lesions and to consider the implications for cellular repair. (author)

  3. Electrospray Ionization Mass Spectrometry: From Cluster Ions to Toxic metal Ions in Biology

    Energy Technology Data Exchange (ETDEWEB)

    Lentz, Nicholas B. [Iowa State Univ., Ames, IA (United States)

    2007-01-01

    This dissertation focused on using electrospray ionization mass spectrometry to study cluster ions and toxic metal ions in biology. In Chapter 2, it was shown that primary, secondary and quarternary amines exhibit different clustering characteristics under identical instrument conditions. Carbon chain length also played a role in cluster ion formation. In Chapters 3 and 4, the effects of solvent types/ratios and various instrumental parameters on cluster ion formation were examined. It was found that instrument interface design also plays a critical role in the cluster ion distribution seen in the mass spectrum. In Chapter 5, ESI-MS was used to investigate toxic metal binding to the [Gln11]-amyloid β-protein fragment (1-16). Pb and Cd bound stronger than Zn, even in the presence of excess Zn. Hg bound weaker than Zn. There are endless options for future work on cluster ions. Any molecule that is poorly ionized in positive ion mode can potentially show an increase in ionization efficiency if an appropriate anion is used to produce a net negative charge. It is possible that drug protein or drug/DNA complexes can also be stabilized by adding counter-ions. This would preserve the solution characteristics of the complex in the gas phase. Once in the gas phase, CID could determine the drug binding location on the biomolecule. There are many research projects regarding toxic metals in biology that have yet to be investigated or even discovered. This is an area of research with an almost endless future because of the changing dynamics of biological systems. What is deemed safe today may show toxic effects in the future. Evolutionary changes in protein structures may render them more susceptible to toxic metal binding. As the understanding of toxicity evolves, so does the demand for new toxic metal research. New instrumentation designs and software make it possible to perform research that could not be done in the past. What was undetectable yesterday will

  4. Energy and charge transfer in ionized argon coated water clusters

    International Nuclear Information System (INIS)

    Kočišek, J.; Lengyel, J.; Fárník, M.; Slavíček, P.

    2013-01-01

    We investigate the electron ionization of clusters generated in mixed Ar-water expansions. The electron energy dependent ion yields reveal the neutral cluster composition and structure: water clusters fully covered with the Ar solvation shell are formed under certain expansion conditions. The argon atoms shield the embedded (H 2 O) n clusters resulting in the ionization threshold above ≈15 eV for all fragments. The argon atoms also mediate more complex reactions in the clusters: e.g., the charge transfer between Ar + and water occurs above the threshold; at higher electron energies above ∼28 eV, an excitonic transfer process between Ar + * and water opens leading to new products Ar n H + and (H 2 O) n H + . On the other hand, the excitonic transfer from the neutral Ar* state at lower energies is not observed although this resonant process was demonstrated previously in a photoionization experiment. Doubly charged fragments (H 2 O) n H 2 2+ and (H 2 O) n 2+ ions are observed and Intermolecular Coulomb decay (ICD) processes are invoked to explain their thresholds. The Coulomb explosion of the doubly charged cluster formed within the ICD process is prevented by the stabilization effect of the argon solvent

  5. The yield, processing, and biological consequences of clustered DNA damage induced by ionizing radiation

    International Nuclear Information System (INIS)

    Shikazono, Naoya; Noguchi, Miho; Fujii, Kentaro; Urushibara, Ayumi; Yokoya, Akinari

    2009-01-01

    After living cells are exposed to ionizing radiation, a variety of chemical modifications of DNA are induced either directly by ionization of DNA or indirectly through interactions with water-derived radicals. The DNA lesions include single strand breaks (SSB), base lesions, sugar damage, and apurinic/apyrimidinic sites (AP sites). Clustered DNA damage, which is defined as two or more of such lesions within one to two helical turns of DNA induced by a single radiation track, is considered to be a unique feature of ionizing radiation. A double strand break (DSB) is a type of clustered DNA damage, in which single strand breaks are formed on opposite strands in close proximity. Formation and repair of DSBs have been studied in great detail over the years as they have been linked to important biological endpoints, such as cell death, loss of genetic material, chromosome aberration. Although non-DSB clustered DNA damage has received less attention, there is growing evidence of its biological significance. This review focuses on the current understanding of (1) the yield of non-DSB clustered damage induced by ionizing radiation (2) the processing, and (3) biological consequences of non-DSB clustered DNA damage. (author)

  6. Clustered DNA damages induced in isolated DNA and in human cells by low doses of ionizing radiation

    Science.gov (United States)

    Sutherland, B. M.; Bennett, P. V.; Sidorkina, O.; Laval, J.; Lowenstein, D. I. (Principal Investigator)

    2000-01-01

    Clustered DNA damages-two or more closely spaced damages (strand breaks, abasic sites, or oxidized bases) on opposing strands-are suspects as critical lesions producing lethal and mutagenic effects of ionizing radiation. However, as a result of the lack of methods for measuring damage clusters induced by ionizing radiation in genomic DNA, neither the frequencies of their production by physiological doses of radiation, nor their repairability, nor their biological effects are known. On the basis of methods that we developed for quantitating damages in large DNAs, we have devised and validated a way of measuring ionizing radiation-induced clustered lesions in genomic DNA, including DNA from human cells. DNA is treated with an endonuclease that induces a single-strand cleavage at an oxidized base or abasic site. If there are two closely spaced damages on opposing strands, such cleavage will reduce the size of the DNA on a nondenaturing gel. We show that ionizing radiation does induce clustered DNA damages containing abasic sites, oxidized purines, or oxidized pyrimidines. Further, the frequency of each of these cluster classes is comparable to that of frank double-strand breaks; among all complex damages induced by ionizing radiation, double-strand breaks are only about 20%, with other clustered damage constituting some 80%. We also show that even low doses (0.1-1 Gy) of high linear energy transfer ionizing radiation induce clustered damages in human cells.

  7. Ab initio dynamics and photoionization mass spectrometry reveal ion-molecule pathways from ionized acetylene clusters to benzene cation.

    Science.gov (United States)

    Stein, Tamar; Bandyopadhyay, Biswajit; Troy, Tyler P; Fang, Yigang; Kostko, Oleg; Ahmed, Musahid; Head-Gordon, Martin

    2017-05-23

    The growth mechanism of hydrocarbons in ionizing environments, such as the interstellar medium (ISM), and some combustion conditions remains incompletely understood. Ab initio molecular dynamics (AIMD) simulations and molecular beam vacuum-UV (VUV) photoionization mass spectrometry experiments were performed to understand the ion-molecule growth mechanism of small acetylene clusters (up to hexamers). A dramatic dependence of product distribution on the ionization conditions is demonstrated experimentally and understood from simulations. The products change from reactive fragmentation products in a higher temperature, higher density gas regime toward a very cold collision-free cluster regime that is dominated by products whose empirical formula is (C 2 H 2 ) n + , just like ionized acetylene clusters. The fragmentation products result from reactive ion-molecule collisions in a comparatively higher pressure and temperature regime followed by unimolecular decomposition. The isolated ionized clusters display rich dynamics that contain bonded C 4 H 4 + and C 6 H 6 + structures solvated with one or more neutral acetylene molecules. Such species contain large amounts (>2 eV) of excess internal energy. The role of the solvent acetylene molecules is to affect the barrier crossing dynamics in the potential energy surface (PES) between (C 2 H 2 ) n + isomers and provide evaporative cooling to dissipate the excess internal energy and stabilize products including the aromatic ring of the benzene cation. Formation of the benzene cation is demonstrated in AIMD simulations of acetylene clusters with n > 3, as well as other metastable C 6 H 6 + isomers. These results suggest a path for aromatic ring formation in cold acetylene-rich environments such as parts of the ISM.

  8. Ab initio dynamics and photoionization mass spectrometry reveal ion–molecule pathways from ionized acetylene clusters to benzene cation

    Science.gov (United States)

    Stein, Tamar; Bandyopadhyay, Biswajit; Troy, Tyler P.; Fang, Yigang; Kostko, Oleg

    2017-01-01

    The growth mechanism of hydrocarbons in ionizing environments, such as the interstellar medium (ISM), and some combustion conditions remains incompletely understood. Ab initio molecular dynamics (AIMD) simulations and molecular beam vacuum-UV (VUV) photoionization mass spectrometry experiments were performed to understand the ion–molecule growth mechanism of small acetylene clusters (up to hexamers). A dramatic dependence of product distribution on the ionization conditions is demonstrated experimentally and understood from simulations. The products change from reactive fragmentation products in a higher temperature, higher density gas regime toward a very cold collision-free cluster regime that is dominated by products whose empirical formula is (C2H2)n+, just like ionized acetylene clusters. The fragmentation products result from reactive ion–molecule collisions in a comparatively higher pressure and temperature regime followed by unimolecular decomposition. The isolated ionized clusters display rich dynamics that contain bonded C4H4+ and C6H6+ structures solvated with one or more neutral acetylene molecules. Such species contain large amounts (>2 eV) of excess internal energy. The role of the solvent acetylene molecules is to affect the barrier crossing dynamics in the potential energy surface (PES) between (C2H2)n+ isomers and provide evaporative cooling to dissipate the excess internal energy and stabilize products including the aromatic ring of the benzene cation. Formation of the benzene cation is demonstrated in AIMD simulations of acetylene clusters with n > 3, as well as other metastable C6H6+ isomers. These results suggest a path for aromatic ring formation in cold acetylene-rich environments such as parts of the ISM. PMID:28484019

  9. A validation of a simple model for the calculation of the ionization energies in X-ray laser-cluster interactions

    Energy Technology Data Exchange (ETDEWEB)

    White, Jeff; Ackad, Edward [Department of Physics, Southern Illinois University Edwardsville, Edwardsville, Illinois 62026 (United States)

    2015-02-15

    The outer-ionization of an electron from a cluster is an unambiguous quantity, while the inner-ionization threshold is not, resulting in different microscopic quantum-classical hybrid models used in laser-cluster interactions. A simple local ionization threshold model for the change in the ionization energy is proposed and examined, for atoms and ions, at distances in between the initial configuration of the cluster to well into the cluster's disintegration. This model is compared with a full Hartree-Fock energy calculation which accounts for the electron correlation effects using the coupled cluster method with single and double excitations with perturbative triples (CCSD(T)). Good agreement is found between the two lending a strong theoretical support to works which rely on such models for the final and transient properties of the laser-cluster interaction.

  10. Ionization of water clusters by fast Highly Charged Ions: Stability, fragmentation, energetics and charge mobility

    International Nuclear Information System (INIS)

    Legendre, S; Maisonny, R; Capron, M; Bernigaud, V; Cassimi, A; Gervais, B; Grandin, J-P; Huber, B A; Manil, B; Rousseau, P; Tarisien, M; Adoui, L; Lopez-Tarifa, P; AlcamI, M; MartIn, F; Politis, M-F; Penhoat, M A Herve du; Vuilleumier, R; Gaigeot, M-P; Tavernelli, I

    2009-01-01

    We study dissociative ionization of water clusters by impact of fast Ni ions. Cold Target Recoil Ion Momentum Spectroscopy (COLTRIMS) is used to obtain information about stability, energetics and charge mobility of the ionized clusters. An unusual stability of the (H 2 O) 4 H ''+ ion is observed, which could be the signature of the so called ''Eigen'' structure in gas phase water clusters. High charge mobility, responsible for the formation of protonated water clusters that dominate the mass spectrum, is evidenced. These results are supported by CPMD and TDDFT simulations, which also reveal the mechanisms of such mobility.

  11. Fast electrons from multi-electron dynamics in xenon clusters induced by inner-shell ionization

    International Nuclear Information System (INIS)

    Bostedt, Christoph; Thomas, Heiko; Hoener, Matthias; Moeller, Thomas; Saalmann, Ulf; Georgescu, Ionut; Gnodtke, Christian; Rost, Jan-Michael

    2010-01-01

    Fast electrons emitted from xenon clusters in strong femtosecond 90 eV pulses have been measured at the Free-electron Laser in Hamburg (FLASH). Energy absorption occurs mainly through atomic inner-shell photo-ionization. Photo-electrons are trapped in the strong Coulomb potential of the cluster ions and form a non-equilibrium plasma with supra-atomic density. Its equilibration through multiple energy-exchanging collisions within the entire cluster volume produces electrons with energies well beyond the dominant emission line of atomic xenon. Here, in contrast to traditional low-frequency laser plasma heating, the plasma gains energy from electrons delivered through massive single-photon excitation from bound states. Electron emission induced by thermalization of a non-equilibrium plasma is expected to be a general phenomenon occurring for strong atomic x-ray absorption in extended systems.

  12. Higher-order equation-of-motion coupled-cluster methods for ionization processes.

    Science.gov (United States)

    Kamiya, Muneaki; Hirata, So

    2006-08-21

    Compact algebraic equations defining the equation-of-motion coupled-cluster (EOM-CC) methods for ionization potentials (IP-EOM-CC) have been derived and computer implemented by virtue of a symbolic algebra system largely automating these processes. Models with connected cluster excitation operators truncated after double, triple, or quadruple level and with linear ionization operators truncated after two-hole-one-particle (2h1p), three-hole-two-particle (3h2p), or four-hole-three-particle (4h3p) level (abbreviated as IP-EOM-CCSD, CCSDT, and CCSDTQ, respectively) have been realized into parallel algorithms taking advantage of spin, spatial, and permutation symmetries with optimal size dependence of the computational costs. They are based on spin-orbital formalisms and can describe both alpha and beta ionizations from open-shell (doublet, triplet, etc.) reference states into ionized states with various spin magnetic quantum numbers. The application of these methods to Koopmans and satellite ionizations of N2 and CO (with the ambiguity due to finite basis sets eliminated by extrapolation) has shown that IP-EOM-CCSD frequently accounts for orbital relaxation inadequately and displays errors exceeding a couple of eV. However, these errors can be systematically reduced to tenths or even hundredths of an eV by IP-EOM-CCSDT or CCSDTQ. Comparison of spectroscopic parameters of the FH+ and NH+ radicals between IP-EOM-CC and experiments has also underscored the importance of higher-order IP-EOM-CC treatments. For instance, the harmonic frequencies of the A 2Sigma- state of NH+ are predicted to be 1285, 1723, and 1705 cm(-1) by IP-EOM-CCSD, CCSDT, and CCSDTQ, respectively, as compared to the observed value of 1707 cm(-1). The small adiabatic energy separation (observed 0.04 eV) between the X 2Pi and a 4Sigma- states of NH+ also requires IP-EOM-CCSDTQ for a quantitative prediction (0.06 eV) when the a 4Sigma- state has the low-spin magnetic quantum number (s(z) = 1/2). When the

  13. Growth of CdTe on Si(100) surface by ionized cluster beam technique: Experimental and molecular dynamics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Araghi, Houshang, E-mail: araghi@aut.ac.ir [Department of Physics, Amirkabir University of Technology, Tehran (Iran, Islamic Republic of); Zabihi, Zabiholah [Department of Physics, Amirkabir University of Technology, Tehran (Iran, Islamic Republic of); Nayebi, Payman [Department of Physics, College of Technical and Engineering, Saveh Branch, Islamic Azad University, Saveh (Iran, Islamic Republic of); Ehsani, Mohammad Mahdi [Department of Physics, Amirkabir University of Technology, Tehran (Iran, Islamic Republic of)

    2016-10-15

    II–VI semiconductor CdTe was grown on the Si(100) substrate surface by the ionized cluster beam (ICB) technique. In the ICB method, when vapors of solid materials such as CdTe were ejected through a nozzle of a heated crucible into a vacuum region, nanoclusters were created by an adiabatic expansion phenomenon. The clusters thus obtained were partially ionized by electron bombardment and then accelerated onto the silicon substrate at 473 K by high potentials. The cluster size was determined using a retarding field energy analyzer. The results of X-ray diffraction measurements indicate the cubic zinc blende (ZB) crystalline structure of the CdTe thin film on the silicon substrate. The CdTe thin film prepared by the ICB method had high crystalline quality. The microscopic processes involved in the ICB deposition technique, such as impact and coalescence processes, have been studied in detail by molecular dynamics (MD) simulation.

  14. Valence ionized states of iron pentacarbonyl and eta5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy.

    Science.gov (United States)

    Fukuda, Ryoichi; Ehara, Masahiro; Nakatsuji, Hiroshi; Kishimoto, Naoki; Ohno, Koichi

    2010-02-28

    Valence ionized states of iron pentacarbonyl Fe(CO)(5) and eta(5)-cyclopentadienyl cobalt dicarbonyl Co(eta(5)-C(5)H(5))(CO)(2) have been studied by ultraviolet photoelectron spectroscopy, two-dimensional Penning ionization electron spectroscopy (2D-PIES), and symmetry-adapted cluster-configuration interaction calculations. Theory provided reliable assignments for the complex ionization spectra of these molecules, which have metal-carbonyl bonds. Theoretical ionization energies agreed well with experimental observations and the calculated wave functions could explain the relative intensities of PIES spectra. The collision-energy dependence of partial ionization cross sections (CEDPICS) was obtained by 2D-PIES. To interpret these CEDPICS, the interaction potentials between the molecules and a Li atom were examined in several coordinates by calculations. The relation between the slope of the CEDPICS and the electronic structure of the ionized states, such as molecular symmetry and the spatial distribution of ionizing orbitals, was analyzed. In Fe(CO)(5), an attractive interaction was obtained for the equatorial CO, while the interaction for the axial CO direction was repulsive. For Co(eta(5)-C(5)H(5))(CO)(2), the interaction potential in the direction of both Co-C-O and Co-Cp ring was attractive. These anisotropic interactions and ionizing orbital distributions consistently explain the relative slopes of the CEDPICS.

  15. Comprehensive biothreat cluster identification by PCR/electrospray-ionization mass spectrometry.

    Directory of Open Access Journals (Sweden)

    Rangarajan Sampath

    Full Text Available Technology for comprehensive identification of biothreats in environmental and clinical specimens is needed to protect citizens in the case of a biological attack. This is a challenge because there are dozens of bacterial and viral species that might be used in a biological attack and many have closely related near-neighbor organisms that are harmless. The biothreat agent, along with its near neighbors, can be thought of as a biothreat cluster or a biocluster for short. The ability to comprehensively detect the important biothreat clusters with resolution sufficient to distinguish the near neighbors with an extremely low false positive rate is required. A technological solution to this problem can be achieved by coupling biothreat group-specific PCR with electrospray ionization mass spectrometry (PCR/ESI-MS. The biothreat assay described here detects ten bacterial and four viral biothreat clusters on the NIAID priority pathogen and HHS/USDA select agent lists. Detection of each of the biothreat clusters was validated by analysis of a broad collection of biothreat organisms and near neighbors prepared by spiking biothreat nucleic acids into nucleic acids extracted from filtered environmental air. Analytical experiments were carried out to determine breadth of coverage, limits of detection, linearity, sensitivity, and specificity. Further, the assay breadth was demonstrated by testing a diverse collection of organisms from each biothreat cluster. The biothreat assay as configured was able to detect all the target organism clusters and did not misidentify any of the near-neighbor organisms as threats. Coupling biothreat cluster-specific PCR to electrospray ionization mass spectrometry simultaneously provides the breadth of coverage, discrimination of near neighbors, and an extremely low false positive rate due to the requirement that an amplicon with a precise base composition of a biothreat agent be detected by mass spectrometry.

  16. Cluster chemical ionization for improved confidence level in sample identification by gas chromatography/mass spectrometry.

    Science.gov (United States)

    Fialkov, Alexander B; Amirav, Aviv

    2003-01-01

    Upon the supersonic expansion of helium mixed with vapor from an organic solvent (e.g. methanol), various clusters of the solvent with the sample molecules can be formed. As a result of 70 eV electron ionization of these clusters, cluster chemical ionization (cluster CI) mass spectra are obtained. These spectra are characterized by the combination of EI mass spectra of vibrationally cold molecules in the supersonic molecular beam (cold EI) with CI-like appearance of abundant protonated molecules, together with satellite peaks corresponding to protonated or non-protonated clusters of sample compounds with 1-3 solvent molecules. Like CI, cluster CI preferably occurs for polar compounds with high proton affinity. However, in contrast to conventional CI, for non-polar compounds or those with reduced proton affinity the cluster CI mass spectrum converges to that of cold EI. The appearance of a protonated molecule and its solvent cluster peaks, plus the lack of protonation and cluster satellites for prominent EI fragments, enable the unambiguous identification of the molecular ion. In turn, the insertion of the proper molecular ion into the NIST library search of the cold EI mass spectra eliminates those candidates with incorrect molecular mass and thus significantly increases the confidence level in sample identification. Furthermore, molecular mass identification is of prime importance for the analysis of unknown compounds that are absent in the library. Examples are given with emphasis on the cluster CI analysis of carbamate pesticides, high explosives and unknown samples, to demonstrate the usefulness of Supersonic GC/MS (GC/MS with supersonic molecular beam) in the analysis of these thermally labile compounds. Cluster CI is shown to be a practical ionization method, due to its ease-of-use and fast instrumental conversion between EI and cluster CI, which involves the opening of only one valve located at the make-up gas path. The ease-of-use of cluster CI is analogous

  17. Coulomb frustration of the multiphoton ionization of metallic clusters under intense EUV FEL evidenced by ion spectrometry

    International Nuclear Information System (INIS)

    Mazza, T; Devetta, M; Milani, P; Motomura, K; Liu, X-J; Fukuzawa, H; Yamada, A; Nagaya, K; Iwayama, H; Sugishima, A; Mizoguchi, Y; Saito, N; Coreno, M; Nagasono, M; Tono, K; Togashi, T; Kimura, H; Okunishi, M; Fennel, Th; Senba, Y

    2015-01-01

    Free electron laser light sources delivering high intensity pulses of short wavelength radiation are opening novel possibilities for the investigation of matter at the nanoscale and for the discovery and understanding of new physical processes occurring at the exotic transient states they make accessible. Strong ionization of atomic constituents of a nano-sized sample is a representative example of such processes and the understanding of ionization dynamics is crucial for a realistic description of the experiments. We report here on multiple ionization experiments on free clusters of titanium, a high cohesive energy metal. The time of flight ion spectra reveal a saturation of the cluster ionization at ∼10 16 photons per pulse per cm 2 . Our results also show a clear lack of any explosion process, opposite to what is observed for a rare-gas cluster under similar conditions. A simple and generalized multi-step ionization model including Coulomb frustration of the photoemission process effectively reproduces with a good agreement the main features of the experimental observation and points to an interpretation of the data involving a substantial energy deposition into the cluster through electronic system heating upon scattering events within photoemission. (paper)

  18. Measurement of the first ionization potential of astatine by laser ionization spectroscopy

    Science.gov (United States)

    Rothe, S.; Andreyev, A. N.; Antalic, S.; Borschevsky, A.; Capponi, L.; Cocolios, T. E.; De Witte, H.; Eliav, E.; Fedorov, D. V.; Fedosseev, V. N.; Fink, D. A.; Fritzsche, S.; Ghys, L.; Huyse, M.; Imai, N.; Kaldor, U.; Kudryavtsev, Yuri; Köster, U.; Lane, J. F. W.; Lassen, J.; Liberati, V.; Lynch, K. M.; Marsh, B. A.; Nishio, K.; Pauwels, D.; Pershina, V.; Popescu, L.; Procter, T. J.; Radulov, D.; Raeder, S.; Rajabali, M. M.; Rapisarda, E.; Rossel, R. E.; Sandhu, K.; Seliverstov, M. D.; Sjödin, A. M.; Van den Bergh, P.; Van Duppen, P.; Venhart, M.; Wakabayashi, Y.; Wendt, K. D. A.

    2013-01-01

    The radioactive element astatine exists only in trace amounts in nature. Its properties can therefore only be explored by study of the minute quantities of artificially produced isotopes or by performing theoretical calculations. One of the most important properties influencing the chemical behaviour is the energy required to remove one electron from the valence shell, referred to as the ionization potential. Here we use laser spectroscopy to probe the optical spectrum of astatine near the ionization threshold. The observed series of Rydberg states enabled the first determination of the ionization potential of the astatine atom, 9.31751(8) eV. New ab initio calculations are performed to support the experimental result. The measured value serves as a benchmark for quantum chemistry calculations of the properties of astatine as well as for the theoretical prediction of the ionization potential of superheavy element 117, the heaviest homologue of astatine. PMID:23673620

  19. Multiphoton ionization of (Xe)/sub n/ and (NO)/sub n/ clusters using a picosecond laser

    International Nuclear Information System (INIS)

    Smith, D.B.; Miller, J.C.

    1989-01-01

    In an effort to extend the application of multiphoton ionization (MPI) spectroscopy to the study of weakly bound systems, we have begun a systematic investigation of picosecond MPI in van der Waals molecules and clusters. To our knowledge no previous picosecond MPI studies of weakly bound systems have been reported. We present here results of picosecond MPI of Xe/sub n/(n = 1-20) and (NO)/sub n/(n = 1-4) clusters. Previous MPI studies using nanosecond lasers have not detected the NO cluster series, presumably because of fast dissociation channels. The use of high peak-power allows resonant and non-resonant photon absorption to the ionization limit to compete effectively with fast dissociative processes. 10 refs., 2 figs

  20. Direct evidence for radiative charge transfer after inner-shell excitation and ionization of large clusters

    Science.gov (United States)

    Hans, Andreas; Stumpf, Vasili; Holzapfel, Xaver; Wiegandt, Florian; Schmidt, Philipp; Ozga, Christian; Reiß, Philipp; Ben Ltaief, Ltaief; Küstner-Wetekam, Catmarna; Jahnke, Till; Ehresmann, Arno; Demekhin, Philipp V.; Gokhberg, Kirill; Knie, André

    2018-01-01

    We directly observe radiative charge transfer (RCT) in Ne clusters by dispersed vacuum-ultraviolet photon detection. The doubly ionized Ne2+-{{{N}}{{e}}}n-1 initial states of RCT are populated after resonant 1s-3p photoexcitation or 1s photoionization of Ne n clusters with ≈ 2800. These states relax further producing Ne+-Ne+-{{{N}}{{e}}}n-2 final states, and the RCT photon is emitted. Ab initio calculations assign the observed RCT signal to the{}{{{N}}{{e}}}2+(2{{{p}}}-2{[}1{{D}}]){--}{{{N}}{{e}}}n-1 initial state, while transitions from other possible initial states are proposed to be quenched by competing relaxation processes. The present results are in agreement with the commonly discussed scenario, where the doubly ionized atom in a noble gas cluster forms a dimer which dissipates its vibrational energy on a picosecond timescale. Our study complements the picture of the RCT process in weakly bound clusters, providing information which is inaccessible by charged particle detection techniques.

  1. Determination of the first ionization potential of actinides by resonance ionization mass spectroscopy

    International Nuclear Information System (INIS)

    Koehler, S.; Albus, F.; Dibenberger, R.; Erdmann, N.; Funk, H.; Hasse, H.; Herrmann, G.; Huber, G.; Kluge, H.; Nunnemann, M.; Passler, G.; Rao, P.M.; Riegel, J.; Trautmann, N.; Urban, F.

    1995-01-01

    Resonance ionization mass spectroscopy (RIMS) is used for the precise determination of the first ionization potential of transuranium elements. The first ionization potentials (IP) of americium and curium have been measured for the first time to IP Am =5.9738(2) and IP Cm =5.9913(8) eV, respectively, using only 10 12 atoms of 243 Am and 248 Cm. The same technique was applied to thorium, neptunium, and plutonium yielding IP T H =6.3067(2), IP N P =6.2655(2), and IP Pu =6.0257(8) eV. The good agreement of our results with the literature data proves the precision of the method which was additionally confirmed by the analysis of Rydberg seris of americium measured by RIMS. copyright American Institute of Physics 1995

  2. Ionizing potential waves and high-voltage breakdown streamers.

    Science.gov (United States)

    Albright, N. W.; Tidman, D. A.

    1972-01-01

    The structure of ionizing potential waves driven by a strong electric field in a dense gas is discussed. Negative breakdown waves are found to propagate with a velocity proportional to the electric field normal to the wavefront. This causes a curved ionizing potential wavefront to focus down into a filamentary structure, and may provide the reason why breakdown in dense gases propagates in the form of a narrow leader streamer instead of a broad wavefront.

  3. Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements

    Science.gov (United States)

    Sen, Sangita; Shee, Avijit; Mukherjee, Debashis

    2018-02-01

    The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J. Chem. Phys. 137, 074104 (2012)], is very effective in capturing orbital relaxation accompanying ionization or excitation of both the core and the valence electrons [S. Sen et al., Mol. Phys. 111, 2625 (2013); A. Shee et al., J. Chem. Theory Comput. 9, 2573 (2013)] while preserving the spin-symmetry of the target states and using the neutral closed-shell spatial orbitals of the ground state. Our Ansatz invokes a normal-ordered exponential representation of spin-free cluster-operators. The orbital relaxation induced by a specific set of cluster operators in our Ansatz is good enough to eliminate the need for different sets of orbitals for the ground and the core-ionized states. We call the single configuration state function (CSF) limit of this theory the Unitary Group Adapted Open-Shell Coupled Cluster (UGA-OSCC) theory. The aim of this paper is to comprehensively explore the efficacy of our Ansatz to describe orbital relaxation, using both theoretical analysis and numerical performance. Whenever warranted, we also make appropriate comparisons with other coupled-cluster theories. A physically motivated truncation of the chains of spin-free T-operators is also made possible by the normal-ordering, and the operational resemblance to single reference coupled-cluster theory allows easy implementation. Our test case is the prediction of the 1s core IP of molecules containing a single light- to medium-heavy nucleus and thus, in addition to demonstrating the orbital relaxation, we have addressed the scalar relativistic effects on the accuracy of the IPs by using a hierarchy of spin-free Hamiltonians in conjunction with our theory. Additionally, the contribution of the spin-free component of the two

  4. Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements.

    Science.gov (United States)

    Sen, Sangita; Shee, Avijit; Mukherjee, Debashis

    2018-02-07

    The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J. Chem. Phys. 137, 074104 (2012)], is very effective in capturing orbital relaxation accompanying ionization or excitation of both the core and the valence electrons [S. Sen et al., Mol. Phys. 111, 2625 (2013); A. Shee et al., J. Chem. Theory Comput. 9, 2573 (2013)] while preserving the spin-symmetry of the target states and using the neutral closed-shell spatial orbitals of the ground state. Our Ansatz invokes a normal-ordered exponential representation of spin-free cluster-operators. The orbital relaxation induced by a specific set of cluster operators in our Ansatz is good enough to eliminate the need for different sets of orbitals for the ground and the core-ionized states. We call the single configuration state function (CSF) limit of this theory the Unitary Group Adapted Open-Shell Coupled Cluster (UGA-OSCC) theory. The aim of this paper is to comprehensively explore the efficacy of our Ansatz to describe orbital relaxation, using both theoretical analysis and numerical performance. Whenever warranted, we also make appropriate comparisons with other coupled-cluster theories. A physically motivated truncation of the chains of spin-free T-operators is also made possible by the normal-ordering, and the operational resemblance to single reference coupled-cluster theory allows easy implementation. Our test case is the prediction of the 1s core IP of molecules containing a single light- to medium-heavy nucleus and thus, in addition to demonstrating the orbital relaxation, we have addressed the scalar relativistic effects on the accuracy of the IPs by using a hierarchy of spin-free Hamiltonians in conjunction with our theory. Additionally, the contribution of the spin-free component of the two

  5. SCF MS Xα determination of ionization energies and atomic populations of octaedral TiO6-8 cluster

    International Nuclear Information System (INIS)

    Michel-Calendini, F.M.; Chermette, H.; Pertosa, P.

    1979-02-01

    The ionization energies of titanium and oxygen states in BaTiO 3 crystal have been investigated through the self-consistent-field-Xα-scattered-wave (SCF MS Xα) method, with the Slater transition state model, applied to a TiO 6 -8 cluster of octaedral symmetry. Ionization energies and electronic charge distribution are compared to XPS data and related to results obtained from tight-binding band computations

  6. Multiphoton ionization of (Xe)n and (NO)n clusters using a picosecond laser

    International Nuclear Information System (INIS)

    Smith, D.B.; Miller, J.C.

    1989-01-01

    Mass-resolved multiphoton ionization (MPI) spectroscopy is an established technique for detecting and analyzing van der Waals molecules and larger clusters. MPI spectroscopy provides excellent detection sensitivity, moderately high resolution, and selectivity among cluster species. In addition to information provided by the analysis of photoions following MPI, photoelectron spectroscopy can reveal details regarding the structure of ionic states. Unfortunately, the technique is limited by its tendency to produce extensive fragmentation. Fragmentation is also a problem with other ionization techniques (e.g., electron impact ionization), but the intense laser beams required for MPI cause additional dissociation channels to become available. These channels include absorption of additional photons by parent ions (ion ladder mechanism), absorption of additional photons by fragment ions (ladder switching mechanism), and resonances with dissociative states in the neutral manifold. The existence of these dissociation channels can preclude the use of MPI spectroscopy in many situations. Recently, MPI studies of stable molecules using picosecond lasers (pulse length = 1 - 10 ps) have indicated that limitations due to fragmentation might be subdued. With picosecond lasers, dissociation mechanisms can be altered and in some cases fragmentation can be eliminated or reduced. Additional photon absorption competes effectively with dissociation channels when a very short laser pulse or, perhaps more importantly, a sufficiently high peak-power is used. In the case where ionic absorption and fragmentation occurs, it has been shown that picosecond MPI might favor the ion ladder mechanism rather than the ladder switching mechanism

  7. Interatomic decay of inner-valence ionized states in ArXe clusters: Relativistic approach

    International Nuclear Information System (INIS)

    Fasshauer, Elke; Pernpointner, Markus; Gokhberg, Kirill

    2013-01-01

    In this work we investigate interatomic electronic decay processes taking place in mixed argon-xenon clusters upon the inner-valence ionization of an argon center. We demonstrate that both interatomic Coulombic decay and electron-transfer mediated decay (ETMD) are important in larger rare gas clusters as opposed to dimers. Calculated secondary electron spectra are shown to depend strongly on the spin-orbit coupling in the final states of the decay as well as the presence of polarizable environment. It follows from our calculations that ETMD is a pure interface process taking place between the argon-xenon layers. The interplay of all these effects is investigated in order to arrive at a suitable physical model for the decay of inner-valence vacancies taking place in mixed ArXe clusters.

  8. Optimum conditions for the determination of ionization potentials, appearance potentials and fine structure in ionization efficiency curves using edd technique

    International Nuclear Information System (INIS)

    Selim, Ezzat T.; El-Kholy, S.B.; Zahran, Nagwa F.

    1978-01-01

    The optimum conditions for determining ionization potentials as well as fine structure in electron impact ionization efficiency curves are studied using energy distribution difference technique. Applying these conditions to Ar + , Kr + , CO + 2 and N + from N 2 , very good agreement is obtained when compared with results determined by other techniques including UV spectroscopy. The merits and limitation of the technique are also discussed

  9. Energetics of charged metal clusters containing vacancies

    Science.gov (United States)

    Pogosov, Valentin V.; Reva, Vitalii I.

    2018-01-01

    We study theoretically large metal clusters containing vacancies. We propose an approach, which combines the Kohn-Sham results for monovacancy in a bulk of metal and analytical expansions in small parameters cv (relative concentration of vacancies) and RN,v -1, RN ,v being cluster radii. We obtain expressions of the ionization potential and electron affinity in the form of corrections to electron work function, which require only the characteristics of 3D defect-free metal. The Kohn-Sham method is used to calculate the electron profiles, ionization potential, electron affinity, electrical capacitance; dissociation, cohesion, and monovacancy-formation energies of the small perfect clusters NaN, MgN, AlN (N ≤ 270) and the clusters containing a monovacancy (N ≥ 12) in the stabilized-jellium model. The quantum-sized dependences for monovacancy-formation energies are calculated for the Schottky scenario and the "bubble blowing" scenario, and their asymptotic behavior is also determined. It is shown that the asymptotical behaviors of size dependences for these two mechanisms differ from each other and weakly depend on the number of atoms in the cluster. The contribution of monovacancy to energetics of charged clusters and the size dependences of their characteristics and asymptotics are discussed. It is shown that the difference between the characteristics for the neutral and charged clusters is entirely determined by size dependences of ionization potential and electron affinity. Obtained analytical dependences may be useful for the analysis of the results of photoionization experiments and for the estimation of the size dependences of the vacancy concentration including the vicinity of the melting point.

  10. Accurate core ionization potentials and photoelectron kinetic energies for light elements

    Energy Technology Data Exchange (ETDEWEB)

    Thomas, T D [Oregon State Univ., Corvallis; Shaw, Jr, R W

    1974-01-01

    By electron spectroscopy accurate values have been determined for the neon 1s ionization potential (870.312 +- .017 eV) and the neon Auger (/sup 1/D/sub 2/) kinetic energy (804.557 +- .017 eV). Using these together with the neon 2s ionization potential for calibration, 1s ionization potentials have been determined for CF/sub 4/ (C = 301.96, F = 695.57), CO/sub 2/ (C = 297.71, O = 541.32), N/sub 2/ (N = 409.93) and ionization potentials for Ar (2s = 326.37, 2p/sub /sup 3///sub 2// = 248.60, 2p/sub /sup 1///sub 2// = 250.70). These are known with an accuracy of 0.05 eV. The results are in good agreement with those of other measurements but have significantly smaller uncertainties. Comparison is made between experimental and theoretical ionization potentials. The value for neon is quite close to a recently reported theoretical value of 870.0 eV. The relativistic corrections for a cylindrical mirror analyzer, which are much smaller at low energies than would be expected from an approximate formula, are discussed.

  11. Are clusters important in understanding the mechanisms in atmospheric pressure ionization? Part 1: Reagent ion generation and chemical control of ion populations.

    Science.gov (United States)

    Klee, Sonja; Derpmann, Valerie; Wißdorf, Walter; Klopotowski, Sebastian; Kersten, Hendrik; Brockmann, Klaus J; Benter, Thorsten; Albrecht, Sascha; Bruins, Andries P; Dousty, Faezeh; Kauppila, Tiina J; Kostiainen, Risto; O'Brien, Rob; Robb, Damon B; Syage, Jack A

    2014-08-01

    It is well documented since the early days of the development of atmospheric pressure ionization methods, which operate in the gas phase, that cluster ions are ubiquitous. This holds true for atmospheric pressure chemical ionization, as well as for more recent techniques, such as atmospheric pressure photoionization, direct analysis in real time, and many more. In fact, it is well established that cluster ions are the primary carriers of the net charge generated. Nevertheless, cluster ion chemistry has only been sporadically included in the numerous proposed ionization mechanisms leading to charged target analytes, which are often protonated molecules. This paper series, consisting of two parts, attempts to highlight the role of cluster ion chemistry with regard to the generation of analyte ions. In addition, the impact of the changing reaction matrix and the non-thermal collisions of ions en route from the atmospheric pressure ion source to the high vacuum analyzer region are discussed. This work addresses such issues as extent of protonation versus deuteration, the extent of analyte fragmentation, as well as highly variable ionization efficiencies, among others. In Part 1, the nature of the reagent ion generation is examined, as well as the extent of thermodynamic versus kinetic control of the resulting ion population entering the analyzer region.

  12. Electronic and chemical properties of indium clusters

    International Nuclear Information System (INIS)

    Rayane, D.; Khardi, S.; Tribollet, B.; Broyer, M.; Melinon, P.; Cabaud, B.; Hoareau, A.

    1989-01-01

    Indium clusters are produced by the inert gas condensation technique. The ionization potentials are found higher for small clusters than for the Indium atom. This is explained by the p character of the bonding as in aluminium. Doubly charge clusters are also observed and fragmentation processes discussed. Finally small Indium clusters 3< n<9 are found very reactive with hydrocarbon. (orig.)

  13. HOW TO FIND YOUNG MASSIVE CLUSTER PROGENITORS

    Energy Technology Data Exchange (ETDEWEB)

    Bressert, E.; Longmore, S.; Testi, L. [European Southern Observatory, Karl Schwarzschild Str. 2, D-85748 Garching bei Muenchen (Germany); Ginsburg, A.; Bally, J.; Battersby, C. [Center for Astrophysics and Space Astronomy, University of Colorado, Boulder, CO 80309 (United States)

    2012-10-20

    We propose that bound, young massive stellar clusters form from dense clouds that have escape speeds greater than the sound speed in photo-ionized gas. In these clumps, radiative feedback in the form of gas ionization is bottled up, enabling star formation to proceed to sufficiently high efficiency so that the resulting star cluster remains bound even after gas removal. We estimate the observable properties of the massive proto-clusters (MPCs) for existing Galactic plane surveys and suggest how they may be sought in recent and upcoming extragalactic observations. These surveys will potentially provide a significant sample of MPC candidates that will allow us to better understand extreme star-formation and massive cluster formation in the Local Universe.

  14. Improvement of economic potential estimation methods for enterprise with potential branch clusters use

    Directory of Open Access Journals (Sweden)

    V.Ya. Nusinov

    2017-08-01

    Full Text Available The research determines that the current existing methods of enterprise’s economic potential estimation are based on the use of additive, multiplicative and rating models. It is determined that the existing methods have a row of defects. For example, not all the methods take into account the branch features of the analysis, and also the level of development of the enterprise comparatively with other enterprises. It is suggested to level such defects by an account at the estimation of potential integral level not only by branch features of enterprises activity but also by the intra-account economic clusterization of such enterprises. Scientific works which are connected with the using of clusters for the estimation of economic potential are generalized. According to the results of generalization it is determined that it is possible to distinguish 9 scientific approaches in this direction: the use of natural clusterization of enterprises with the purpose of estimation and increase of region potential; the use of natural clusterization of enterprises with the purpose of estimation and increase of industry potential; use of artificial clusterization of enterprises with the purpose of estimation and increase of region potential; use of artificial clusterization of enterprises with the purpose of estimation and increase of industry potential; the use of artificial clusterization of enterprises with the purpose of clustering potential estimation; the use of artificial clusterization of enterprises with the purpose of estimation of clustering competitiveness potential; the use of natural (artificial clusterization for the estimation of clustering efficiency; the use of natural (artificial clusterization for the increase of level at region (industries development; the use of methods of economic potential of region (industries estimation or its constituents for the construction of the clusters. It is determined that the use of clusterization method in

  15. Density-functional errors in ionization potential with increasing system size

    Energy Technology Data Exchange (ETDEWEB)

    Whittleton, Sarah R.; Sosa Vazquez, Xochitl A.; Isborn, Christine M., E-mail: cisborn@ucmerced.edu [Chemistry and Chemical Biology, School of Natural Sciences, University of California, Merced, 5200 North Lake Road, Merced, California 95343 (United States); Johnson, Erin R., E-mail: erin.johnson@dal.ca [Chemistry and Chemical Biology, School of Natural Sciences, University of California, Merced, 5200 North Lake Road, Merced, California 95343 (United States); Department of Chemistry, Dalhousie University, 6274 Coburg Road, Halifax, Nova Scotia B3H 4R2 (Canada)

    2015-05-14

    This work investigates the effects of molecular size on the accuracy of density-functional ionization potentials for a set of 28 hydrocarbons, including series of alkanes, alkenes, and oligoacenes. As the system size increases, delocalization error introduces a systematic underestimation of the ionization potential, which is rationalized by considering the fractional-charge behavior of the electronic energies. The computation of the ionization potential with many density-functional approximations is not size-extensive due to excessive delocalization of the incipient positive charge. While inclusion of exact exchange reduces the observed errors, system-specific tuning of long-range corrected functionals does not generally improve accuracy. These results emphasize that good performance of a functional for small molecules is not necessarily transferable to larger systems.

  16. Multiply ionization of diethyl ether clusters by 532 nm nanosecond laser: The influence of laser intensity and the electron energy distribution

    International Nuclear Information System (INIS)

    Zhang Nazhen; Wang Weiguo; Zhao Wuduo; Han Fenglei; Li Haiyang

    2010-01-01

    Graphical abstract: The formation mechanism for multiply charged ions (C q+ and O q+ (q = 2-4)) were investigated experimentally and theoretically using a dual polarity time-of-flight mass spectrometer when diethyl ether clusters interacted with nanosecond laser pulse. - Abstract: The formation mechanism for multiply charged ions (C q+ and O q+ (q = 2-4)) were investigated using a dual polarity time-of-flight mass spectrometer when diethyl ether clusters interacted with nanosecond laser pulse. The signal intensity of multiply charged ions and electron energy was measured experimentally. It was shown that the intensity of multiply charged ions increased about 50 times when laser intensity increased from 7.6 x 10 9 to 7.0 x 10 10 W/cm 2 , then saturated as laser intensity increased further. It is interesting that the evolution of the mean value of electron energy was same to that of multiply charged ions. The theoretical calculation showed the ionization potential of atomic ions could be significantly decreased due to the effect of Coulomb screening especially at low laser intensity. It indicated that the electron ionization combined with Coulomb screening effect could explain the production of multiply charged ions in nanosecond laser field.

  17. Investigations of multiphoton excitation and ionization in a short range potential

    International Nuclear Information System (INIS)

    Susskind, S.M.; Cowley, S.C.; Valeo, E.J.

    1989-02-01

    We introduce an approach to the study of excitation and ionization for a system with a short range potential. In particular, analytical and numerical results are presented for the multiphoton ionization rate, under strong field conditions, of an electron confined by a δ-function potential. 9 refs., 3 figs

  18. Investigations of multiphoton excitation and ionization in a short range potential

    Energy Technology Data Exchange (ETDEWEB)

    Susskind, S.M.; Cowley, S.C.; Valeo, E.J.

    1989-02-01

    We introduce an approach to the study of excitation and ionization for a system with a short range potential. In particular, analytical and numerical results are presented for the multiphoton ionization rate, under strong field conditions, of an electron confined by a delta-function potential. 9 refs., 3 figs.

  19. Lithium formate ion clusters formation during electrospray ionization: Evidence of magic number clusters by mass spectrometry and ab initio calculations

    International Nuclear Information System (INIS)

    Shukla, Anil; Bogdanov, Bogdan

    2015-01-01

    Small cationic and anionic clusters of lithium formate were generated by electrospray ionization and their fragmentations were studied by tandem mass spectrometry (collision-induced dissociation with N 2 ). Singly as well as multiply charged clusters were formed in both positive and negative ion modes with the general formulae, (HCOOLi) n Li + , (HCOOLi) n Li m m+ , (HCOOLi) n HCOO − , and (HCOOLi) n (HCOO) m m− . Several magic number cluster (MNC) ions were observed in both the positive and negative ion modes although more predominant in the positive ion mode with (HCOOLi) 3 Li + being the most abundant and stable cluster ion. Fragmentations of singly charged positive clusters proceed first by the loss of a dimer unit ((HCOOLi) 2 ) followed by the loss of monomer units (HCOOLi) although the former remains the dominant dissociation process. In the case of positive cluster ions, all fragmentations lead to the magic cluster (HCOOLi) 3 Li + as the most abundant fragment ion at higher collision energies which then fragments further to dimer and monomer ions at lower abundances. In the negative ion mode, however, singly charged clusters dissociated via sequential loss of monomer units. Multiply charged clusters in both positive and negative ion modes dissociated mainly via Coulomb repulsion. Quantum chemical calculations performed for smaller cluster ions showed that the trimer ion has a closed ring structure similar to the phenalenylium structure with three closed rings connected to the central lithium ion. Further additions of monomer units result in similar symmetric structures for hexamer and nonamer cluster ions. Thermochemical calculations show that trimer cluster ion is relatively more stable than neighboring cluster ions, supporting the experimental observation of a magic number cluster with enhanced stability

  20. Estimate of electrical potential difference between plasmas with different degrees of ionization

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Chong [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-01-12

    The electrical potential difference has been estimated across the mixing region of two plasmas with different degrees of ionization. The estimation has been carried out in two different contexts of a charge neutral mixing region and a charge non-neutral sheath. Ion energy gained due to the potential difference has also been estimated. In both analyses, ion energy gain is proportional to the degree of ionization, and a fairly large ionization appears to be needed for overcoming the potential energy barrier of strongly coupled plasmas.

  1. Supersonic copper clusters

    International Nuclear Information System (INIS)

    Powers, D.E.; Hansen, S.G.; Geusic, M.E.; Michalopoulos, D.L.; Smalley, R.E.

    1983-01-01

    Copper clusters ranging in size from 1 to 29 atoms have been prepared in a supersonic beam by laser vaporization of a rotating copper target rod within the throat of a pulsed supersonic nozzle using helium for the carrier gas. The clusters were cooled extensively in the supersonic expansion [T(translational) 1 to 4 K, T(rotational) = 4 K, T(vibrational) = 20 to 70 K]. These clusters were detected in the supersonic beam by laser photoionization with time-of-flight mass analysis. Using a number of fixed frequency outputs of an exciplex laser, the threshold behavior of the photoionization cross section was monitored as a function of cluster size.nce two-photon ionization (R2PI) with mass selective detection allowed the detection of five new electronic band systems in the region between 2690 and 3200 A, for each of the three naturally occurring isotopic forms of Cu 2 . In the process of scanning the R2PI spectrum of these new electronic states, the ionization potential of the copper dimer was determined to be 7.894 +- 0.015 eV

  2. Production and characterization of supersonic carbon cluster beams

    International Nuclear Information System (INIS)

    Rohlfing, E.A.; Cox, D.M.; Kaldor, A.

    1984-01-01

    Laser vaporization of a substrate within the throat of a pulsed nozzle is used to generate a supersonic beam of carbon clusters. The neutral cluster beam is probed downstream by UV laser photoionization with time-of-flight mass analysis of the resulting photoions. Using graphite as the substrate, carbon clusters C/sub n/ for n = 1--190 have been produced having a distinctly bimodal cluster size distribution: (i) Both even and odd clusters for C/sub n/, 1 + /sub n/ signals are interpreted on the basis of cluster formation and stability arguments. Ionizing laser power dependences taken at several different photon energies are used to roughly bracket the carbon cluster ionization potentials, and, at high laser intensity, to observe the onset of multiphoton fragmentation. By treating the graphite rod with KOH, a greatly altered carbon cluster distribution with mixed carbon/potassium clusters of formula K 2 C/sub 2n/ is produced

  3. Advanced carbon-based material C60 modification using partially ionized cluster and energetic beams

    International Nuclear Information System (INIS)

    Du Yuancheng; Ren Zhongmin; Ning Zhifeng; Xu Ning; Li Fuming

    1997-01-01

    Two processes have been undertaken using Partially ionized cluster deposition (PICBD) and energetic ion bombardment beams deposition (IBD) respectively. C 60 films deposited by PICBD at V=0 and 65 V, which result in highly textured close-packed structure in orientation (110) and being more polycrystalline respectively, the resistance of C 60 films to oxygen diffusion contamination will be improved. In the case of PICBD, the ionized C 60 soccer-balls molecules in the evaporation beams will be fragmented in collision with the substrate under the elevated accelerating fields Va. As a new synthetic IBD processing, two low energy (400 and 1000 eV) nitrogen ion beams have been used to bombard C 60 films to synthesize the carbon nitride films

  4. Ionization-potential depression and dynamical structure factor in dense plasmas

    Science.gov (United States)

    Lin, Chengliang; Röpke, Gerd; Kraeft, Wolf-Dietrich; Reinholz, Heidi

    2017-07-01

    The properties of a bound electron system immersed in a plasma environment are strongly modified by the surrounding plasma. The modification of an essential quantity, the ionization energy, is described by the electronic and ionic self-energies, including dynamical screening within the framework of the quantum statistical theory. Introducing the ionic dynamical structure factor as the indicator for the ionic microfield, we demonstrate that ionic correlations and fluctuations play a critical role in determining the ionization potential depression. This is, in particular, true for mixtures of different ions with large mass and charge asymmetry. The ionization potential depression is calculated for dense aluminum plasmas as well as for a CH plasma and compared to the experimental data and more phenomenological approaches used so far.

  5. INTEGRAL-FIELD STELLAR AND IONIZED GAS KINEMATICS OF PECULIAR VIRGO CLUSTER SPIRAL GALAXIES

    International Nuclear Information System (INIS)

    Cortés, Juan R.; Hardy, Eduardo; Kenney, Jeffrey D. P.

    2015-01-01

    We present the stellar and ionized gas kinematics of 13 bright peculiar Virgo cluster galaxies observed with the DensePak Integral Field Unit at the WIYN 3.5 m telescope in order to look for kinematic evidence that these galaxies have experienced gravitational interactions or gas stripping. Two-dimensional maps of the stellar velocity V, stellar velocity dispersion σ, and the ionized gas velocity (Hβ and/or [O III]) are presented for the galaxies in the sample. The stellar rotation curves and velocity dispersion profiles are determined for 13 galaxies, and the ionized gas rotation curves are determined for 6 galaxies. Misalignments between the optical and kinematical major axes are found in several galaxies. While in some cases this is due to a bar, in other cases it seems to be associated with gravitational interaction or ongoing ram pressure stripping. Non-circular gas motions are found in nine galaxies, with various causes including bars, nuclear outflows, or gravitational disturbances. Several galaxies have signatures of kinematically distinct stellar components, which are likely signatures of accretion or mergers. For all of our galaxies, we compute the angular momentum parameter λ R . An evaluation of the galaxies in the λ R ellipticity plane shows that all but two of the galaxies have significant support from random stellar motions, and have likely experienced gravitational interactions. This includes some galaxies with very small bulges and truncated/compact Hα morphologies, indicating that such galaxies cannot be fully explained by simple ram pressure stripping, but must have had significant gravitational encounters. Most of the sample galaxies show evidence for ICM-ISM stripping as well as gravitational interactions, indicating that the evolution of a significant fraction of cluster galaxies is likely strongly impacted by both effects

  6. Onset of Coulomb explosion in small silicon clusters exposed to strong-field laser pulses

    Science.gov (United States)

    Sayres, S. G.; Ross, M. W.; Castleman, A. W., Jr.

    2012-05-01

    It is now well established that, under intense laser illumination, clusters undergo enhanced ionization compared to their isolated atomic and molecular counterparts being subjected to the same pulses. This leads to extremely high charge states and concomitant Coulomb explosion. Until now, the cluster size necessary for ionization enhancement has not been quantified. Here, we demonstrate that through the comparison of ion signal from small covalently bound silicon clusters exposed to low intensity laser pulses with semi-classical theory, their ionization potentials (IPs) can be determined. At moderate laser intensities the clusters are not only atomized, but all valence electrons are removed from the cluster, thereby producing up to Si4+. The effective IPs for the production of the high charge states are shown to be ˜40% lower than the expected values for atomic silicon. Finally, the minimum cluster size responsible for the onset of the enhanced ionization is determined utilizing the magnitude of the kinetic energy released from the Coulomb explosion.

  7. Electron impact ionization of size selected hydrogen clusters (H2)N: ion fragment and neutral size distributions.

    Science.gov (United States)

    Kornilov, Oleg; Toennies, J Peter

    2008-05-21

    Clusters consisting of normal H2 molecules, produced in a free jet expansion, are size selected by diffraction from a transmission nanograting prior to electron impact ionization. For each neutral cluster (H2)(N) (N=2-40), the relative intensities of the ion fragments Hn+ are measured with a mass spectrometer. H3+ is found to be the most abundant fragment up to N=17. With a further increase in N, the abundances of H3+, H5+, H7+, and H9+ first increase and, after passing through a maximum, approach each other. At N=40, they are about the same and more than a factor of 2 and 3 larger than for H11+ and H13+, respectively. For a given neutral cluster size, the intensities of the ion fragments follow a Poisson distribution. The fragmentation probabilities are used to determine the neutral cluster size distribution produced in the expansion at a source temperature of 30.1 K and a source pressure of 1.50 bar. The distribution shows no clear evidence of a magic number N=13 as predicted by theory and found in experiments with pure para-H2 clusters. The ion fragment distributions are also used to extract information on the internal energy distribution of the H3+ ions produced in the reaction H2+ + H2-->H3+ +H, which is initiated upon ionization of the cluster. The internal energy is assumed to be rapidly equilibrated and to determine the number of molecules subsequently evaporated. The internal energy distribution found in this way is in good agreement with data obtained in an earlier independent merged beam scattering experiment.

  8. Clustering potential of agriculture in Lviv region

    Directory of Open Access Journals (Sweden)

    N.A. Tsymbalista

    2015-03-01

    Full Text Available The paper emphasizes the need to stimulate the development of integration processes in agro-industrial complex of Ukraine. The advantages of the cluster model of integration are shown: along with the growth of competitiveness of agricultural products, it helps to increase the efficiency of inventory management of material flows, as well as to expand opportunities to attract investment and to implement innovation in agricultural production. Clusters also help to reduce transaction costs by establishing an optimal cooperation between the contracting parties. The theoretical essentiality of agro-industrial clusters is studied and a conceptual model of that kind of clusters is shown. The preconditions of clustering of agriculture in Lviv region are analyzed and feasibility of specific methods of statistical analysis to identify localization areas of the potential members of cluster-forming blocks of regional food clusters is verified. Cluster analysis is carried out to identify potential cluster-forming areas in the region in various sectors of agricultural production.

  9. Structures, energetics and magnetic properties of (NiSn) n clusters ...

    Indian Academy of Sciences (India)

    The preference for tetrahedron unit of Ni3 Sn is seen in the lowest-energy configuration of these clusters. The multi-centre bonding between Ni atoms play an important role in stabilizing the stoichiometric Ni–Sn clusters. Doping of Sn atoms enhances the binding energy and reduces the ionization potential of nickel clusters.

  10. Dynamics and Fragmentation of Hydrogen Bonded and van der Waal Clusters upon 26.5 eV Soft X-ray Laser Ionization

    Science.gov (United States)

    Dong, Feng; Heinbuch, Scott; Bernstein, Elliot; Rocca, Jorge

    2006-05-01

    A desk-top soft x-ray laser is applied to the study of water, methanol, ammonia, sulfur dioxide, carbon dioxide, mixed sulfur dioxide-water, and mixed carbon dioxide-water clusters through single photon ionization time of flight mass spectroscopy. Almost all of the energy above the vertical ionization energy is removed by the ejected electron. Protonated water, methanol, and ammonia clusters dominate the mass spectra for the first three systems. The temperatures of the neutral water and methanol clusters can be estimated. In the case of pure SO2 and CO2, the mass spectra are dominated by (SO2)n^+ and (CO2)n^+ cluster series. When a high or low concentration of SO2/CO2 is mixed with water, we observe (SO2/CO2)nH2O^+ or SO2/CO2(H2O)nH^+ in the mass spectra, respectively. The unimolecular dissociation rate constants for reactions involving loss of one neutral molecule are calculated for the protonated water, methanol, and ammonia clusters as well as for SO2 and CO2 clusters. We find that the 26.5 eV soft x-ray laser is a nearly ideal tool for the study of hydrogen bonded and van der Waals cluster systems and we are currently exploring its usefulness for other more strongly bound systems.

  11. Quantum size correction to the work function and centroid of excess charge in positively ionized simple metal clusters

    International Nuclear Information System (INIS)

    Payami, M.

    2004-01-01

    In this work, we have shown the important role of the finite-size correction to the work function in predicting the correct position of the centroid of excess charge in positively charged simple metal clusters with different r s values (2≤ r s ≥ 7). For this purpose, firstly we have calculated the self-consistent Kohn-Sham energies of neutral and singly-ionized clusters with sizes 2≤ N ≥100 in the framework of local spin-density approximation and stabilized jellium model as well as simple jellium model with rigid jellium. Secondly, we have fitted our results to the asymptotic ionization formulas both with and without the size correction to the work function. The results of fittings show that the formula containing the size correction predict a correct position of the centroid inside the jellium while the other predicts a false position, outside the jellium sphere

  12. Energy Characteristics of Small Metal Clusters Containing Vacancies

    Science.gov (United States)

    Reva, V. I.; Pogosov, V. V.

    2018-02-01

    Self-consistent calculations of spatial distributions of electrons, potentials, and energies of dissociation, cohesion, vacancy formation, and electron attachment, as well as the ionization potential of solid Al N , Na N clusters ( N ≥ 254), and clusters containing a vacancy ( N ≥ 12) have been performed using a model of stable jellium. The contribution of a monovacancy to the energy of the cluster, the size dependences of the characteristics, and their asymptotic forms have been considered. The calculations have been performed on the SKIT-3 cluster at the Glushkov Institute of Cybernetics, National Academy of Sciences of Ukraine (Rpeak = 7.4 Tflops).

  13. PHYSICS OF A PARTIALLY IONIZED GAS RELEVANT TO GALAXY FORMATION SIMULATIONS—THE IONIZATION POTENTIAL ENERGY RESERVOIR

    International Nuclear Information System (INIS)

    Vandenbroucke, B.; De Rijcke, S.; Schroyen, J.; Jachowicz, N.

    2013-01-01

    Simulation codes for galaxy formation and evolution take on board as many physical processes as possible beyond the standard gravitational and hydrodynamical physics. Most of this extra physics takes place below the resolution level of the simulations and is added in a ''sub-grid'' fashion. However, these sub-grid processes affect the macroscopic hydrodynamical properties of the gas and thus couple to the ''on-grid'' physics that is explicitly integrated during the simulation. In this paper, we focus on the link between partial ionization and the hydrodynamical equations. We show that the energy stored in ions and free electrons constitutes a potential energy term which breaks the linear dependence of the internal energy on temperature. Correctly taking into account ionization hence requires modifying both the equation of state and the energy-temperature relation. We implemented these changes in the cosmological simulation code GADGET2. As an example of the effects of these changes, we study the propagation of Sedov-Taylor shock waves through an ionizing medium. This serves as a proxy for the absorption of supernova feedback energy by the interstellar medium. Depending on the density and temperature of the surrounding gas, we find that up to 50% of the feedback energy is spent ionizing the gas rather than heating it. Thus, it can be expected that properly taking into account ionization effects in galaxy evolution simulations will drastically reduce the effects of thermal feedback. To the best of our knowledge, this potential energy term is not used in current simulations of galaxy formation and evolution.

  14. Fragmentation dynamics of ionized neon clusters (Ne(n), n=3-14) embedded in helium nanodroplets.

    Science.gov (United States)

    Bonhommeau, David; Halberstadt, Nadine; Viel, Alexandra

    2006-01-14

    We report a theoretical study of the nonadiabatic fragmentation dynamics of ionized neon clusters embedded in helium nanodroplets for cluster sizes up to n=14 atoms. The dynamics of the neon atoms is modeled using the molecular dynamics with quantum transitions method of Tully [J. Chem. Phys. 93, 1061 (1990)] with the nuclei treated classically and transitions between electronic states quantum mechanically. The potential-energy surfaces are derived from a diatomics-in-molecules model to which induced dipole-induced dipole interactions are added. The effect of the spin-orbit interaction is also discussed. The helium environment is modeled by a friction force acting on charged atoms whose speed exceeds the critical Landau velocity. The dependence of the fragment size distribution on the friction strength and on the initial nanodroplet size is investigated. By comparing with the available experimental data obtained for Ne3+ and Ne4+, a reasonable value for the friction coefficient, the only parameter of the model, is deduced. This value is then used to predict the effect of the helium environment on the dissociation dynamics of larger neon clusters, n=5-14. The results show stabilization of larger fragments than in the gas phase, but fragmentation is not completely caged. In addition, two types of dynamics are characterized for Ne4+: fast and explosive, therefore leaving no time for friction to cool down the process when dynamics starts on one of the highest electronic states, and slower, therefore leading to some stabilization by helium when it starts on one of the lowest electronic states.

  15. Quantum size correction to the work function and the centroid of excess charge in positively ionized simple metal clusters

    Directory of Open Access Journals (Sweden)

    M. Payami

    2003-12-01

    Full Text Available  In this work, we have shown the important role of the finite-size correction to the work function in predicting the correct position of the centroid of excess charge in positively charged simple metal clusters with different values . For this purpose, firstly we have calculated the self-consistent Kohn-Sham energies of neutral and singly-ionized clusters with sizes in the framework of local spin-density approximation and stabilized jellium model (SJM as well as simple jellium model (JM with rigid jellium. Secondly, we have fitted our results to the asymptotic ionization formulas both with and without the size correction to the work function. The results of fittings show that the formula containing the size correction predict a correct position of the centroid inside the jellium while the other predicts a false position, outside the jellium sphere.

  16. Time-of-flight secondary ion mass spectrometry with energetic cluster ion impact ionization for highly sensitive chemical structure characterization

    Energy Technology Data Exchange (ETDEWEB)

    Hirata, K., E-mail: k.hirata@aist.go.jp [National Metrology Institute of Japan, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565 (Japan); Saitoh, Y.; Chiba, A.; Yamada, K.; Narumi, K. [Takasaki Advanced Radiation Research Institute (TARRI), Japan Atomic Energy Agency (JAEA), Takasaki, Gumma 370-1292 (Japan)

    2013-11-01

    Energetic cluster ions with energies of the order of sub MeV or greater were applied to time-of-flight (TOF) secondary ion (SI) mass spectrometry. This gave various advantages including enhancement of SIs required for chemical structure characterization and prevention of charging effects in SI mass spectra for organic targets. We report some characteristic features of TOF SI mass spectrometry using energetic cluster ion impact ionization and discuss two future applications of it.

  17. PHYSICS OF A PARTIALLY IONIZED GAS RELEVANT TO GALAXY FORMATION SIMULATIONS-THE IONIZATION POTENTIAL ENERGY RESERVOIR

    Energy Technology Data Exchange (ETDEWEB)

    Vandenbroucke, B.; De Rijcke, S.; Schroyen, J. [Department of Physics and Astronomy, Ghent University, Krijgslaan 281, S9, B-9000 Gent (Belgium); Jachowicz, N. [Department of Physics and Astronomy, Ghent University, Proeftuinstraat 86, B-9000 Gent (Belgium)

    2013-07-01

    Simulation codes for galaxy formation and evolution take on board as many physical processes as possible beyond the standard gravitational and hydrodynamical physics. Most of this extra physics takes place below the resolution level of the simulations and is added in a ''sub-grid'' fashion. However, these sub-grid processes affect the macroscopic hydrodynamical properties of the gas and thus couple to the ''on-grid'' physics that is explicitly integrated during the simulation. In this paper, we focus on the link between partial ionization and the hydrodynamical equations. We show that the energy stored in ions and free electrons constitutes a potential energy term which breaks the linear dependence of the internal energy on temperature. Correctly taking into account ionization hence requires modifying both the equation of state and the energy-temperature relation. We implemented these changes in the cosmological simulation code GADGET2. As an example of the effects of these changes, we study the propagation of Sedov-Taylor shock waves through an ionizing medium. This serves as a proxy for the absorption of supernova feedback energy by the interstellar medium. Depending on the density and temperature of the surrounding gas, we find that up to 50% of the feedback energy is spent ionizing the gas rather than heating it. Thus, it can be expected that properly taking into account ionization effects in galaxy evolution simulations will drastically reduce the effects of thermal feedback. To the best of our knowledge, this potential energy term is not used in current simulations of galaxy formation and evolution.

  18. Generation of CsI cluster ions for mass calibration in matrix-assisted laser desorption/ionization mass spectrometry

    NARCIS (Netherlands)

    Lou, X.; Dongen, van J.L.J.; Meijer, E.W.

    2010-01-01

    A simple method was developed for the generation of cesium iodide (CsI) cluster ions up to m/z over 20,000 in matrix-assisted laser desorption/ionization mass spectrometry (MALDI MS). Calibration ions in both positive and negative ion modes can readily be generated from a single MALDI spot of CsI(3)

  19. Ionization-induced solvent migration in acetanilide-methanol clusters inferred from isomer-selective infrared spectroscopy.

    Science.gov (United States)

    Weiler, Martin; Nakamura, Takashi; Sekiya, Hiroshi; Dopfer, Otto; Miyazaki, Mitsuhiko; Fujii, Masaaki

    2012-12-07

    We present the resonance-enhanced multiphoton ionization, infrared-ultraviolet hole burning (IR-UV HB), and IR dip spectra of the trans-acetanilide-methanol (AA-MeOH) cluster in the S(0), S(1), and cationic ground state (D(0)) in a supersonic jet. The IR-UV HB spectra demonstrate the co-existence of two isomers in S(0,1), in which MeOH binds either to the NH or the CO site of the peptide linkage in AA, denoted as AA(NH)-MeOH and AA(CO)-MeOH. When AA(CO)-MeOH is selectively ionized, its IR spectrum in D(0) is the same as that measured for AA(+) (NH)-MeOH. Thus, photoionization of AA(CO)-MeOH induces migration of MeOH from the CO to the NH site with 100% yield. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Accurate Valence Ionization Energies from Kohn-Sham Eigenvalues with the Help of Potential Adjustors.

    Science.gov (United States)

    Thierbach, Adrian; Neiss, Christian; Gallandi, Lukas; Marom, Noa; Körzdörfer, Thomas; Görling, Andreas

    2017-10-10

    An accurate yet computationally very efficient and formally well justified approach to calculate molecular ionization potentials is presented and tested. The first as well as higher ionization potentials are obtained as the negatives of the Kohn-Sham eigenvalues of the neutral molecule after adjusting the eigenvalues by a recently [ Görling Phys. Rev. B 2015 , 91 , 245120 ] introduced potential adjustor for exchange-correlation potentials. Technically the method is very simple. Besides a Kohn-Sham calculation of the neutral molecule, only a second Kohn-Sham calculation of the cation is required. The eigenvalue spectrum of the neutral molecule is shifted such that the negative of the eigenvalue of the highest occupied molecular orbital equals the energy difference of the total electronic energies of the cation minus the neutral molecule. For the first ionization potential this simply amounts to a ΔSCF calculation. Then, the higher ionization potentials are obtained as the negatives of the correspondingly shifted Kohn-Sham eigenvalues. Importantly, this shift of the Kohn-Sham eigenvalue spectrum is not just ad hoc. In fact, it is formally necessary for the physically correct energetic adjustment of the eigenvalue spectrum as it results from ensemble density-functional theory. An analogous approach for electron affinities is equally well obtained and justified. To illustrate the practical benefits of the approach, we calculate the valence ionization energies of test sets of small- and medium-sized molecules and photoelectron spectra of medium-sized electron acceptor molecules using a typical semilocal (PBE) and two typical global hybrid functionals (B3LYP and PBE0). The potential adjusted B3LYP and PBE0 eigenvalues yield valence ionization potentials that are in very good agreement with experimental values, reaching an accuracy that is as good as the best G 0 W 0 methods, however, at much lower computational costs. The potential adjusted PBE eigenvalues result in

  1. Discovery of nine extended ionized gas clouds in a z = 0.4 cluster

    Energy Technology Data Exchange (ETDEWEB)

    Yagi, Masafumi; Koyama, Yusei; Kodama, Tadayuki [Optical and Infrared Astronomy Division, National Astronomical Observatory of Japan, 2-21-1, Osawa, Mitaka, Tokyo, 181-8588 (Japan); Gu, Liyi [Research Center for the Early Universe, School of Science, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0011 (Japan); Nakata, Fumiaki; Hattori, Takashi [Subaru Telescope, 650 North A' ohoku Place, Hilo, HI 96720 (United States); Yoshida, Michitoshi, E-mail: YAGI.Masafumi@nao.ac.jp [Hiroshima Astrophysical Science Center, Hiroshima University, 1-3-1, Kagamiyama, Higashi-Hiroshima, Hiroshima, 739-8526 (Japan)

    2015-02-01

    From deep Hα imaging data of Suprime-Cam/Subaru, we discovered nine extended ionized gas clouds (EIG) around galaxies in the Abell 851 cluster (A851) at z = 0.4. We surveyed a 30 × 25 arcmin region, and the EIGs were found only near the cluster center (<2.3 arcmin ∼ 750 kpc). The parent galaxies of the EIGs are star-forming or post-starburst galaxies, all of which are spectroscopically confirmed members of the cluster. Four out of the nine parent galaxies show distortion of stellar distribution in the disk, which can be a sign of recent interaction, and the interaction may have made the EIGs. On the other hand, six parent galaxies (one overlaps those exhibiting distortion) show Hα emission without stars, which implies ram pressure stripping. The spectrum of the brightest parent galaxy shows a post-starburst signature and resembles the Hα stripped galaxies found in the Coma cluster. Meanwhile, two brightest parent galaxies in A851 are more massive than the EIG parent galaxies in the Coma cluster. This is consistent with a “downsizing” of star-forming galaxies, though it is still within the statistical variance. We also analyzed Suprime-Cam data of another z=0.39 cluster, CL0024+17, but found no EIGs. The key difference between A851 and CL0024+17 would be the existence of a subcluster colliding with the main body of A851, in which six or seven out of the nine parent galaxies in A851 exist, and the fraction of EIGs in the subcluster is significantly higher than the main subcluster of A851 and CL0024+17.

  2. Discovery of nine extended ionized gas clouds in a z = 0.4 cluster

    International Nuclear Information System (INIS)

    Yagi, Masafumi; Koyama, Yusei; Kodama, Tadayuki; Gu, Liyi; Nakata, Fumiaki; Hattori, Takashi; Yoshida, Michitoshi

    2015-01-01

    From deep Hα imaging data of Suprime-Cam/Subaru, we discovered nine extended ionized gas clouds (EIG) around galaxies in the Abell 851 cluster (A851) at z = 0.4. We surveyed a 30 × 25 arcmin region, and the EIGs were found only near the cluster center (<2.3 arcmin ∼ 750 kpc). The parent galaxies of the EIGs are star-forming or post-starburst galaxies, all of which are spectroscopically confirmed members of the cluster. Four out of the nine parent galaxies show distortion of stellar distribution in the disk, which can be a sign of recent interaction, and the interaction may have made the EIGs. On the other hand, six parent galaxies (one overlaps those exhibiting distortion) show Hα emission without stars, which implies ram pressure stripping. The spectrum of the brightest parent galaxy shows a post-starburst signature and resembles the Hα stripped galaxies found in the Coma cluster. Meanwhile, two brightest parent galaxies in A851 are more massive than the EIG parent galaxies in the Coma cluster. This is consistent with a “downsizing” of star-forming galaxies, though it is still within the statistical variance. We also analyzed Suprime-Cam data of another z=0.39 cluster, CL0024+17, but found no EIGs. The key difference between A851 and CL0024+17 would be the existence of a subcluster colliding with the main body of A851, in which six or seven out of the nine parent galaxies in A851 exist, and the fraction of EIGs in the subcluster is significantly higher than the main subcluster of A851 and CL0024+17.

  3. Human exposure to non-ionizing radiation and potential adverse health effects

    International Nuclear Information System (INIS)

    Vulevic, B.; Maric, B.; Zivkovic, D.

    1999-01-01

    The problem of protection from the non-ionizing radiation has presented an actual subject in the last twenty years both worldwide and in our country. Great attention has been paid to this problem throughout the world and there is not almost a field of human activities that disregards the effect of non-ionizing radiation to the human health.The object of this work is to point concisely, on the basis of numerous domestic and foreign referential data, to the potential adverse health effects caused by uncontrolled exposure to non-ionizing radiation. (author)

  4. Sodium-water clusters and their role in radiation chemistry

    International Nuclear Information System (INIS)

    Dhar, S.; Kestner, N.R.

    1988-01-01

    Studies of sodium-water clusters are presented which could serve as models for the recently suggested intermediate species in the radiation chemistry of water. The ionization potentials and the lower excited states of sodium with n-water molecules are calculated by ab initio quantum chemistry methods. The ionization potential calculated at the SCF level for the water monomer is 4.10 eV, which becomes 4.34 at the MP2 correlation level. The experimental value is 4.379 ± 0.002 eV. Structural data is presented for the lower members of the sodium with n-water clusters. In addition the Hartree-Fock calculations indicate that there should be some strong charge transfer to solvent transitions at higher energies. (author)

  5. Biological consequences of potential repair intermediates of clustered base damage site in Escherichia coli

    Energy Technology Data Exchange (ETDEWEB)

    Shikazono, Naoya, E-mail: shikazono.naoya@jaea.go.jp [Japan Atomic Energy Agency, Advanced Research Science Center, 2-4 Shirakata-Shirane, Tokai-mura, Naka-gun, Ibaraki 319-1195 (Japan); O' Neill, Peter [Gray Institute for Radiation Oncology and Biology, University of Oxford, Roosevelt Drive, Oxford OX3 7DQ (United Kingdom)

    2009-10-02

    Clustered DNA damage induced by a single radiation track is a unique feature of ionizing radiation. Using a plasmid-based assay in Escherichia coli, we previously found significantly higher mutation frequencies for bistranded clusters containing 7,8-dihydro-8-oxoguanine (8-oxoG) and 5,6-dihydrothymine (DHT) than for either a single 8-oxoG or a single DHT in wild type and in glycosylase-deficient strains of E. coli. This indicates that the removal of an 8-oxoG from a clustered damage site is most likely retarded compared to the removal of a single 8-oxoG. To gain further insights into the processing of bistranded base lesions, several potential repair intermediates following 8-oxoG removal were assessed. Clusters, such as DHT + apurinic/apyrimidinic (AP) and DHT + GAP have relatively low mutation frequencies, whereas clusters, such as AP + AP or GAP + AP, significantly reduce the number of transformed colonies, most probably through formation of a lethal double strand break (DSB). Bistranded AP sites placed 3' to each other with various interlesion distances also blocked replication. These results suggest that bistranded base lesions, i.e., single base lesions on each strand, but not clusters containing only AP sites and strand breaks, are repaired in a coordinated manner so that the formation of DSBs is avoided. We propose that, when either base lesion is initially excised from a bistranded base damage site, the remaining base lesion will only rarely be converted into an AP site or a single strand break in vivo.

  6. Biological consequences of potential repair intermediates of clustered base damage site in Escherichia coli

    International Nuclear Information System (INIS)

    Shikazono, Naoya; O'Neill, Peter

    2009-01-01

    Clustered DNA damage induced by a single radiation track is a unique feature of ionizing radiation. Using a plasmid-based assay in Escherichia coli, we previously found significantly higher mutation frequencies for bistranded clusters containing 7,8-dihydro-8-oxoguanine (8-oxoG) and 5,6-dihydrothymine (DHT) than for either a single 8-oxoG or a single DHT in wild type and in glycosylase-deficient strains of E. coli. This indicates that the removal of an 8-oxoG from a clustered damage site is most likely retarded compared to the removal of a single 8-oxoG. To gain further insights into the processing of bistranded base lesions, several potential repair intermediates following 8-oxoG removal were assessed. Clusters, such as DHT + apurinic/apyrimidinic (AP) and DHT + GAP have relatively low mutation frequencies, whereas clusters, such as AP + AP or GAP + AP, significantly reduce the number of transformed colonies, most probably through formation of a lethal double strand break (DSB). Bistranded AP sites placed 3' to each other with various interlesion distances also blocked replication. These results suggest that bistranded base lesions, i.e., single base lesions on each strand, but not clusters containing only AP sites and strand breaks, are repaired in a coordinated manner so that the formation of DSBs is avoided. We propose that, when either base lesion is initially excised from a bistranded base damage site, the remaining base lesion will only rarely be converted into an AP site or a single strand break in vivo.

  7. Matrix Assisted and/or Laser Desorption Ionization Quadrupole Ion Trap Time-of-Flight Mass Spectrometry of WO3 Clusters Formation in Gas Phase. Nanodiamonds, Fullerene, and Graphene Oxide Matrices

    Science.gov (United States)

    Ausekar, Mayuri Vilas; Mawale, Ravi Madhukar; Pazdera, Pavel; Havel, Josef

    2018-03-01

    The formation of W x O y +●/-● clusters in the gas phase was studied by laser desorption ionization (LDI) and matrix assisted laser desorption ionization (MALDI) of solid WO3. LDI produced (WO3) n + ●/- ● ( n = 1-7) clusters. In MALDI, when using nano-diamonds (NDs), graphene oxide (GO), or fullerene (C60) matrices, higher mass clusters were generated. In addition to (WO3) n -● clusters, oxygen-rich or -deficient species were found in both LDI and MALDI (with the total number of clusters exceeding one hundred ≈ 137). This is the first time that such matrices have been used for the generation of(WO3) n + ●/-● clusters in the gas phase, while new high mass clusters (WO3) n -● ( n = 12-19) were also detected. [Figure not available: see fulltext.

  8. Unraveling nonadiabatic ionization and Coulomb potential effect in strong-field photoelectron holography.

    Science.gov (United States)

    Song, Xiaohong; Lin, Cheng; Sheng, Zhihao; Liu, Peng; Chen, Zhangjin; Yang, Weifeng; Hu, Shilin; Lin, C D; Chen, Jing

    2016-06-22

    Strong field photoelectron holography has been proposed as a means for interrogating the spatial and temporal information of electrons and ions in a dynamic system. After ionization, part of the electron wave packet may directly go to the detector (the reference wave), while another part may be driven back and scatters off the ion(the signal wave). The interference hologram of the two waves may be used to extract target information embedded in the collision process. Unlike conventional optical holography, however, propagation of the electron wave packet is affected by the Coulomb potential as well as by the laser field. In addition, electrons are emitted over the whole laser pulse duration, thus multiple interferences may occur. In this work, we used a generalized quantum-trajectory Monte Carlo method to investigate the effect of Coulomb potential and the nonadiabatic subcycle ionization on the photoelectron hologram. We showed that photoelectron hologram can be well described only when the effect of nonadiabatic ionization is accounted for, and Coulomb potential can be neglected only in the tunnel ionization regime. Our results help paving the way for establishing photoelectron holography for probing spatial and dynamic properties of atoms and molecules.

  9. Russian Pharmaceutical Companies Export Potential in Emerging Regional Clusters

    Directory of Open Access Journals (Sweden)

    Elena Vladimirovna Sapir

    2016-12-01

    Full Text Available This article analyzes a diverse range of the enterprise’s export potential growth factors in emerging pharmaceutical clusters of Central European Russia. Classification and comparative analysis were used to identify export potential attributes (production, finance, labor and marketing, which have allowed to reveal the strong connection of cluster and regional factor groups with the results of export performance. The purpose of the study is to provide exports-seeking pharmaceutical companies with a set of tools to enhance their export potential. The hypothesis that the cumulative impact of the specified attributes leads to the strengthening of pharmaceutical cluster export potential and promotes an effective integration of the region in the world economic space, is developed and tested. The methodology combines the geo-economy-based theory with the theory of clusters competitive advantages. The impacts of export potential growth factors are estimated by using an econometric model based on math statistics. Thus, five Russian regional pharmaceutical clusters (Belgorod, Kaluga, Moscow, Oryol, Yaroslavl are shown. Findings identify an objective causal link between enterprise export potential growth and competitiveness factors of cluster origin (network business chains, production functions interconnectedness and flexibility, production localization. An action plan for the purpose of the maximum use of competitive advantages of the cluster organization for export activities of the entities of the pharmaceutical industry is developed. Conclusions and recommendations of the study are intended to enterprises in pharmaceutical industry and regions’ public authorities, implementing cluster development strategies. It is thus essential to improve marketing and organizational innovations, reduction of commercial expenses under the cluster environment, development of drugs production and delivery chains from R&D to end-users in order to enjoy greater

  10. Fragmentation of size-selected Xe clusters: Why does the monomer ion channel dominate the Xen and Krn ionization?

    Czech Academy of Sciences Publication Activity Database

    Poterya, Viktoriya; Fárník, Michal; Buck, U.; Bonhomommeneau, D.; Halberstadt, N.

    2009-01-01

    Roč. 280, 1-3 (2009), s. 78-84 ISSN 1387-3806 R&D Projects: GA AV ČR KAN400400651; GA ČR GA203/06/1290 Institutional research plan: CEZ:AV0Z40400503 Keywords : cluster * fragmentation * ionization * molecular beam scattering Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.117, year: 2009

  11. Theoretical study of ionization and one-electron oxidation potentials of N-heterocyclic compounds.

    Science.gov (United States)

    Sviatenko, Liudmyla K; Gorb, Leonid; Hill, Frances C; Leszczynski, Jerzy

    2013-05-15

    A number of density functionals was utilized to predict gas-phase adiabatic ionization potentials (IPs) for nitrogen-rich heterocyclic compounds. Various solvation models were applied to the calculation of difference in free energies of solvation of oxidized and reduced forms of heterocyclic compounds in acetonitrile (AN) for correct reproduction of their standard oxidation potentials. We developed generally applicable protocols that could successfully predict the gas-phase adiabatic ionization potentials of nitrogen-rich heterocyclic compounds and their standard oxidation potentials in AN. This approach is supported by a MPW1K/6-31+G(d) level of theory which uses SMD(UA0) approximation for estimation of solvation energy of neutral molecules and PCM(UA0) model for ionized ones. The mean absolute derivation (MAD) and root mean square error (RMSE) of the current theoretical models for IP are equal to 0.22 V and 0.26, respectively, and for oxidation potentials MAD = 0.13 V and RMSE = 0.17. Copyright © 2013 Wiley Periodicals, Inc.

  12. Structure and properties of small sodium clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

    2002-01-01

    and the results of other theoretical work. We have systematically calculated the optimized geometries of neutral and singly charged sodium clusters having up to 20 atoms, their multipole moments (dipole and quadrupole), static polarizabilities, binding energies per atom, ionization potentials, and frequencies...

  13. Identification of multiply charged proteins and amino acid clusters by liquid nitrogen assisted spray ionization mass spectrometry.

    Science.gov (United States)

    Kumar Kailasa, Suresh; Hasan, Nazim; Wu, Hui-Fen

    2012-08-15

    The development of liquid nitrogen assisted spray ionization mass spectrometry (LNASI MS) for the analysis of multiply charged proteins (insulin, ubiquitin, cytochrome c, α-lactalbumin, myoglobin and BSA), peptides (glutathione, HW6, angiotensin-II and valinomycin) and amino acid (arginine) clusters is described. The charged droplets are formed by liquid nitrogen assisted sample spray through a stainless steel nebulizer and transported into mass analyzer for the identification of multiply charged protein ions. The effects of acids and modifier volumes for the efficient ionization of the above analytes in LNASI MS were carefully investigated. Multiply charged proteins and amino acid clusters were effectively identified by LNASI MS. The present approach can effectively detect the multiply charged states of cytochrome c at 400 nM. A comparison between LNASI and ESI, CSI, SSI and V-EASI methods on instrumental conditions, applied temperature and observed charge states for the multiply charged proteins, shows that the LNASI method produces the good quality spectra of amino acid clusters at ambient conditions without applied any electric field and heat. To date, we believe that the LNASI method is the most simple, low cost and provided an alternative paradigm for production of multiply charged ions by LNASI MS, just as ESI-like ions yet no need for applying any electrical field and it could be operated at low temperature for generation of highly charged protein/peptide ions. Copyright © 2012 Elsevier B.V. All rights reserved.

  14. Ionization of Rb Rydberg atoms in the attractive nsnp dipole-dipole potential

    International Nuclear Information System (INIS)

    Park, Hyunwook; Shuman, E. S.; Gallagher, T. F.

    2011-01-01

    We have observed the ionization of a cold gas of Rb Rydberg atoms which occurs when nsns van der Waals pairs of ns atoms of n≅ 40 on a weakly repulsive potential are transferred to an attractive dipole-dipole nsnp potential by a microwave transition. Comparing the measurements to a simple model shows that the initial 300-μK thermal velocity of the atoms plays an important role. Excitation to a repulsive dipole-dipole potential does not lead to more ionization on a 15-μs time scale than leaving the atoms in the weakly repulsive nsns state. This observation is slightly surprising since a radiative transition must occur to allow ionization in the latter case. Finally, by power broadening of the microwave transition, to allow transitions from the initial nsns state to the nsnp state over a broad range of internuclear spacings, it is possible to accelerate markedly the evolution to a plasma.

  15. Atomic Cluster Ionization and Attosecond Generation at Long Wavelengths

    Science.gov (United States)

    2015-10-31

    fellowships for further studies in science, mathematics, engineering or technology fields: Student Metrics This section only applies to graduating...order to investigate this we use a modified Lewenstein quantum model in which the cluster is represented by a 1D Coulomb potential for the parent ion

  16. Testing an excited-state energy density functional and the associated potential with the ionization potential theorem

    International Nuclear Information System (INIS)

    Hemanadhan, M; Shamim, Md; Harbola, Manoj K

    2014-01-01

    The modified local spin density (MLSD) functional and the related local potential for excited states is tested by employing the ionization potential theorem. The exchange functional for an excited state is constructed by splitting k-space. Since its functional derivative cannot be obtained easily, the corresponding exchange potential is given by an analogy to its ground-state counterpart. Further, to calculate the highest occupied orbital energy ϵ max accurately, the potential is corrected for its asymptotic behaviour by employing the van Leeuwen and Baerends (LB) correction to it. ϵ max so obtained is then compared with the ΔSCF ionization energy calculated using the MLSD functional with self-interaction correction for the orbitals involved in the transition. It is shown that the two match quite accurately. The match becomes even better by tuning the LB correction with respect to a parameter in it. (paper)

  17. On the ultrafast charge migration and subsequent charge directed reactivity in Cl⋯N halogen-bonded clusters following vertical ionization

    International Nuclear Information System (INIS)

    Chandra, Sankhabrata; Bhattacharya, Atanu; Periyasamy, Ganga

    2015-01-01

    In this article, we have presented ultrafast charge transfer dynamics through halogen bonds following vertical ionization of representative halogen bonded clusters. Subsequent hole directed reactivity of the radical cations of halogen bonded clusters is also discussed. Furthermore, we have examined effect of the halogen bond strength on the electron-electron correlation- and relaxation-driven charge migration in halogen bonded complexes. For this study, we have selected A-Cl (A represents F, OH, CN, NH 2 , CF 3 , and COOH substituents) molecules paired with NH 3 (referred as ACl:NH 3 complex): these complexes exhibit halogen bonds. To the best of our knowledge, this is the first report on purely electron correlation- and relaxation-driven ultrafast (attosecond) charge migration dynamics through halogen bonds. Both density functional theory and complete active space self-consistent field theory with 6-31 + G(d, p) basis set are employed for this work. Upon vertical ionization of NCCl⋯NH 3 complex, the hole is predicted to migrate from the NH 3 -end to the ClCN-end of the NCCl⋯NH 3 complex in approximately 0.5 fs on the D 0 cationic surface. This hole migration leads to structural rearrangement of the halogen bonded complex, yielding hydrogen bonding interaction stronger than the halogen bonding interaction on the same cationic surface. Other halogen bonded complexes, such as H 2 NCl:NH 3 , F 3 CCl:NH 3 , and HOOCCl:NH 3 , exhibit similar charge migration following vertical ionization. On the contrary, FCl:NH 3 and HOCl:NH 3 complexes do not exhibit any charge migration following vertical ionization to the D 0 cation state, pointing to interesting halogen bond strength-dependent charge migration

  18. Ionization potential depression in an atomic-solid-plasma picture

    Science.gov (United States)

    Rosmej, F. B.

    2018-05-01

    Exotic solid density matter such as heated hollow crystals allow extended material studies while their physical properties and models such as the famous ionization potential depression are presently under renewed controversial discussion. Here we develop an atomic-solid-plasma (ASP) model that permits ionization potential depression studies also for single and multiple core hole states. Numerical calculations show very good agreement with recently available data not only in absolute values but also for Z-scaled properties while currently employed methods fail. For much above solid density compression, the ASP model predicts increased K-edge energies that are related to a Fermi surface rising. This is in good agreement with recent quantum molecular dynamics simulations. For hot dense matter a quantum number dependent optical electron finite temperature ion sphere model is developed that fits well with line shift and line disappearance data from dense laser produced plasma experiments. Finally, the physical transparency of the ASP picture allows a critical discussion of current methods.

  19. Size-dependent error of the density functional theory ionization potential in vacuum and solution.

    Science.gov (United States)

    Sosa Vazquez, Xochitl A; Isborn, Christine M

    2015-12-28

    Density functional theory is often the method of choice for modeling the energetics of large molecules and including explicit solvation effects. It is preferable to use a method that treats systems of different sizes and with different amounts of explicit solvent on equal footing. However, recent work suggests that approximate density functional theory has a size-dependent error in the computation of the ionization potential. We here investigate the lack of size-intensivity of the ionization potential computed with approximate density functionals in vacuum and solution. We show that local and semi-local approximations to exchange do not yield a constant ionization potential for an increasing number of identical isolated molecules in vacuum. Instead, as the number of molecules increases, the total energy required to ionize the system decreases. Rather surprisingly, we find that this is still the case in solution, whether using a polarizable continuum model or with explicit solvent that breaks the degeneracy of each solute, and we find that explicit solvent in the calculation can exacerbate the size-dependent delocalization error. We demonstrate that increasing the amount of exact exchange changes the character of the polarization of the solvent molecules; for small amounts of exact exchange the solvent molecules contribute a fraction of their electron density to the ionized electron, but for larger amounts of exact exchange they properly polarize in response to the cationic solute. In vacuum and explicit solvent, the ionization potential can be made size-intensive by optimally tuning a long-range corrected hybrid functional.

  20. Improved Density Functional Tight Binding Potentials for Metalloid Aluminum Clusters

    Science.gov (United States)

    2016-06-01

    unlimited IMPROVED DENSITY-FUNCTIONAL TIGHT BINDING POTENTIALS FOR METALLOID ALUMINUM CLUSTERS by Joon H. Kim June 2016 Thesis Advisor...DATES COVERED Master’s thesis 4. TITLE AND SUBTITLE IMPROVED DENSITY-FUNCTIONAL TIGHT BINDING POTENTIALS FOR METALLOID ALUMINUM CLUSTERS 5. FUNDING...repulsive potentials for use in density-functional tight binding (DFTB) simulations of low-valence aluminum metalloid clusters . These systems are under

  1. Ion-neutral Clustering of Bile Acids in Electrospray Ionization Across UPLC Flow Regimes

    Science.gov (United States)

    Brophy, Patrick; Broeckling, Corey D.; Murphy, James; Prenni, Jessica E.

    2018-02-01

    Bile acid authentic standards were used as model compounds to quantitatively evaluate complex in-source phenomenon on a UPLC-ESI-TOF-MS operated in the negative mode. Three different diameter columns and a ceramic-based microfluidic separation device were utilized, allowing for detailed descriptions of bile acid behavior across a wide range of flow regimes and instantaneous concentrations. A custom processing algorithm based on correlation analysis was developed to group together all ion signals arising from a single compound; these grouped signals produce verified compound spectra for each bile acid at each on-column mass loading. Significant adduction was observed for all bile acids investigated under all flow regimes and across a wide range of bile acid concentrations. The distribution of bile acid containing clusters was found to depend on the specific bile acid species, solvent flow rate, and bile acid concentration. Relative abundancies of each cluster changed non-linearly with concentration. It was found that summing all MS level (low collisional energy) ions and ion-neutral adducts arising from a single compound improves linearity across the concentration range (0.125-5 ng on column) and increases the sensitivity of MS level quantification. The behavior of each cluster roughly follows simple equilibrium processes consistent with our understanding of electrospray ionization mechanisms and ion transport processes occurring in atmospheric pressure interfaces. [Figure not available: see fulltext.

  2. Effect of an improved molecular potential on strong-field tunneling ionization of molecules

    International Nuclear Information System (INIS)

    Zhao Songfeng; Jin Cheng; Le, Anh-Thu; Lin, C. D.

    2010-01-01

    We study the effect of one-electron model potentials on the tunneling ionization rates of molecules in strong fields. By including electron correlation using the modified Leeuwen-Baerends (LB α) model, the binding energies of outer shells of molecules are significantly improved. However, we show that the tunneling ionization rates from the LB α do not differ much from the earlier calculations [Phys. Rev. A 81, 033423 (2010)], in which the local correlation potential was neglected.

  3. Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials.

    Science.gov (United States)

    Verma, Prakash; Bartlett, Rodney J

    2014-05-14

    This paper's objective is to create a "consistent" mean-field based Kohn-Sham (KS) density functional theory (DFT) meaning the functional should not only provide good total energy properties, but also the corresponding KS eigenvalues should be accurate approximations to the vertical ionization potentials (VIPs) of the molecule, as the latter condition attests to the viability of the exchange-correlation potential (VXC). None of the prominently used DFT approaches show these properties: the optimized effective potential VXC based ab initio dft does. A local, range-separated hybrid potential cam-QTP-00 is introduced as the basis for a "consistent" KS DFT approach. The computed VIPs as the negative of KS eigenvalue have a mean absolute error of 0.8 eV for an extensive set of molecule's electron ionizations, including the core. Barrier heights, equilibrium geometries, and magnetic properties obtained from the potential are in good agreement with experiment. A similar accuracy with less computational efforts can be achieved by using a non-variational global hybrid variant of the QTP-00 approach.

  4. On the ultrafast charge migration and subsequent charge directed reactivity in Cl⋯N halogen-bonded clusters following vertical ionization

    Energy Technology Data Exchange (ETDEWEB)

    Chandra, Sankhabrata; Bhattacharya, Atanu, E-mail: atanub@ipc.iisc.ernet.in [Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore (India); Periyasamy, Ganga [Department of Chemistry, Central College Campus, Bangalore University, Bangalore (India)

    2015-06-28

    In this article, we have presented ultrafast charge transfer dynamics through halogen bonds following vertical ionization of representative halogen bonded clusters. Subsequent hole directed reactivity of the radical cations of halogen bonded clusters is also discussed. Furthermore, we have examined effect of the halogen bond strength on the electron-electron correlation- and relaxation-driven charge migration in halogen bonded complexes. For this study, we have selected A-Cl (A represents F, OH, CN, NH{sub 2}, CF{sub 3}, and COOH substituents) molecules paired with NH{sub 3} (referred as ACl:NH{sub 3} complex): these complexes exhibit halogen bonds. To the best of our knowledge, this is the first report on purely electron correlation- and relaxation-driven ultrafast (attosecond) charge migration dynamics through halogen bonds. Both density functional theory and complete active space self-consistent field theory with 6-31 + G(d, p) basis set are employed for this work. Upon vertical ionization of NCCl⋯NH{sub 3} complex, the hole is predicted to migrate from the NH{sub 3}-end to the ClCN-end of the NCCl⋯NH{sub 3} complex in approximately 0.5 fs on the D{sub 0} cationic surface. This hole migration leads to structural rearrangement of the halogen bonded complex, yielding hydrogen bonding interaction stronger than the halogen bonding interaction on the same cationic surface. Other halogen bonded complexes, such as H{sub 2}NCl:NH{sub 3}, F{sub 3}CCl:NH{sub 3}, and HOOCCl:NH{sub 3}, exhibit similar charge migration following vertical ionization. On the contrary, FCl:NH{sub 3} and HOCl:NH{sub 3} complexes do not exhibit any charge migration following vertical ionization to the D{sub 0} cation state, pointing to interesting halogen bond strength-dependent charge migration.

  5. Cluster analysis of track structure

    International Nuclear Information System (INIS)

    Michalik, V.

    1991-01-01

    One of the possibilities of classifying track structures is application of conventional partition techniques of analysis of multidimensional data to the track structure. Using these cluster algorithms this paper attempts to find characteristics of radiation reflecting the spatial distribution of ionizations in the primary particle track. An absolute frequency distribution of clusters of ionizations giving the mean number of clusters produced by radiation per unit of deposited energy can serve as this characteristic. General computation techniques used as well as methods of calculations of distributions of clusters for different radiations are discussed. 8 refs.; 5 figs

  6. Determination of ionization energies of small silicon clusters with vacuum?ultraviolet (VUV) radiation

    Energy Technology Data Exchange (ETDEWEB)

    Kostko, Oleg; Leone, Stephen R.; Duncan, Michael A.; Ahmed, Musahid

    2009-09-23

    In this work we report on single photon vacuum ultraviolet photoionization of small silicon clusters (n=1-7) produced via laser ablation of Si. The adiabatic ionization energies (AIE) are extracted from experimental photoionization efficiency (PIE) curves with the help of Frank?Condon simulations, used to interpret the shape and onset of the PIE curves. The obtained AIEs are (all energies are in eV): Si (8.13+-0.05), Si2 (7.92+-0.05), Si3 (8.12+-0.05), Si4 (8.2+-0.1), Si5 (7.96+-0.07), Si6 (7.8+-0.1), and Si7 (7.8+-0.1). Most of the experimental AIE values are in good agreement with ab initio electronic structure calculations. To explain observed deviations between the experimental and theoretical AIEs for Si4 and Si6, a theoretical search of different isomers of these species is performed. Electronic structure calculations aid in the interpretation of the a2PIu state of Si2+ dimer in the PIE spectrum. Time dependent density functional theory (TD-DFT) calculations are performed to reveal the energies of electronically excited states in the cations for a number of Si clusters.

  7. Observing the real time formation of phosphine-ligated gold clusters by electrospray ionization mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Ligare, Marshall R.; Johnson, Grant E.; Laskin, Julia

    2017-01-01

    Early stages of the reduction and nucleation of solution-phase gold clusters are largely unknown. This is due, in part, to the high reaction rates and the complexity of the cluster synthesis process. Through the addition of a diphosphine ligand, 1-4,Bis(diphenylphosphino)butane (L4) to the gold precursor, chloro(triphenylphosphine) gold(I) (Au(PPh3)Cl), in methanol organometallic complexes of the type, [Au(L4)x(L4O)y(PPh3)z]+, are formed. These complexes lower the rate of reduction so that the reaction can be directly monitored from 1 min to over an hour using on-line electrospray ionization mass spectrometry (ESI-MS). Our results indicate that the formation of Au8(L4)42+, Au9(L4)4H2+ and Au10(L4)52+ cationic clusters occurs through different reaction pathways that may be kinetically controlled either through the reducing agent concentration or the extent of oxidation of L4. Through comparison of selected ion chronograms our results indicate that Au2(L4)2H+ may be an intermediate in the formation of Au8(L4)42+and Au10(L4)52+ while a variety of chlorinated clusters are involved in the formation of Au9(L4)4H2+. Additionally, high-resolution mass spectrometry was employed to identify 53 gold containing species produced under highly oxidative conditions. New intermediate species are identified which help understand how different gold cluster nuclearities can be stabilized during the growth process.

  8. Study by mass spectrometry of the formation of cluster ions generated by laser ablation/ionization of inorganic compounds: application to the differentiation of trivalent and hexavalent chromium compounds

    International Nuclear Information System (INIS)

    Aubriet, Frederic

    1999-01-01

    The introduction of new ionization techniques allows a fast growth of mass spectrometry applications in an increasing number of fields. More particularly, the introduction of laser ablation/ionization process and the design of new instruments (laser microprobes), has been very important for a better knowledge of inorganic compound mass spectrometry. The purposes of this work were mainly focussed firstly in the understanding of cluster ions formation process by laser ablation/ionization and secondly in the development of a new mass spectrometry technique for the speciation between trivalent and hexavalent chromium compounds. We show that cluster ion formation are multiple. The difficulty to identify clearly the processes involved is due to the superposition of many mechanisms. Mostly, these processes are representative of the complexity of the gas-phase chemistry between the various species generated by laser ablation/ionization. Thus, four mechanisms for the cluster ion formation have been highlighted. The most frequently met correspond to aggregative processes of neutral molecules on precursor ions. The knowledge of the processes of cluster ion formation allows us to explain why it is possible to distinguish the oxidation number of chromium. The organigram of chromium valence speciation proposed is based on the calculation of the ratio of negative cluster ion intensities after systematic analysis of nearly twenty chromium reference compounds using the same instrumental conditions. The examination of mixtures between 1) calcium. silicon, trivalent iron or zinc oxides and 2) the standard chromium compound allows us to observe the influence of these oxides on the fingerprints of the pure chromium compounds and to determine up to which point and with which limitations, the methodology suggested, could be applied to the analysis of trivalent and hexavalent chromium compounds in complex and polyphasic matrices

  9. Evaporation of tetramers in Sb4n clusters and conditions for the formation of Sb2n+1 clusters

    International Nuclear Information System (INIS)

    Rayane, D.; Tribollet, B.; Broyer, M.; Melinon, P.; Cabaud, B.; Hoareau, A.

    1989-01-01

    Antimony clusters are produced by the inert gas condensation technique. They are found to be built from Sb 4 units. The fragmentation by evaporation of Sb 4 units is studied as a function of the excess energy in the cluster. By this way the binding energy of the Sb 4 units in the cluster is found to be about 1.5 eV, well below the binding energy of a Sb atom in the bulk and in Sb 4 (≅3 eV). The evolution of ionization potentials of Sb 4n clusters confirms that their structure is probably non metallic. Finally the possible metastable character of this Sb 4n structure is discussed. (orig.)

  10. Photoionization dynamics of glycine adsorbed on a silicon cluster: ''On-the-fly'' simulations

    International Nuclear Information System (INIS)

    Shemesh, Dorit; Baer, Roi; Seideman, Tamar; Gerber, R. Benny

    2005-01-01

    Dynamics of glycine chemisorbed on the surface of a silicon cluster is studied for a process that involves single-photon ionization, followed by recombination with the electron after a selected time delay. The process is studied by ''on-the-fly'' molecular dynamics simulations, using the semiempirical parametric method number 3 (PM3) potential energy surface. The system is taken to be in the ground state prior to photoionization, and time delays from 5 to 50 fs before the recombination are considered. The time evolution is computed over 10 ps. The main findings are (1) the positive charge after ionization is initially mostly distributed on the silicon cluster. (2) After ionization the major structural changes are on the silicon cluster. These include Si-Si bond breaking and formation and hydrogen transfer between different silicon atoms. (3) The transient ionization event gives rise to dynamical behavior that depends sensitively on the ion state lifetime. Subsequent to 45 fs evolution in the charged state, the glycine molecule starts to rotate on the silicon cluster. Implications of the results to various processes that are induced by transient transition to a charged state are discussed. These include inelastic tunneling in molecular devices, photochemistry on conducting surfaces, and electron-molecule scattering

  11. A novel method to estimate the impact parameter on a drift cell by using the information of single ionization clusters

    Energy Technology Data Exchange (ETDEWEB)

    Signorelli, G., E-mail: giovanni.signorelli@pi.infn.it [INFN Sezione di Pisa, Largo B. Pontecorvo 3, 56127 Pisa (Italy); D' Onofrio, A. [INFN Sezione di Pisa, Largo B. Pontecorvo 3, 56127 Pisa (Italy); Università di Pisa, Dipartimento di Fisica, Largo B. Pontecorvo 3, 56127 Pisa (Italy); Venturini, M. [INFN Sezione di Pisa, Largo B. Pontecorvo 3, 56127 Pisa (Italy); Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa (Italy)

    2016-07-11

    Measuring the time of each ionization cluster in drift chambers has been proposed to improve the single hit resolution, especially for very low mass tracking systems. Ad hoc formulae have been developed to combine the information from the single clusters. We show that the problem falls in a wide category of problems that can be solved with an algorithm called Maximum Possible Spacing (MPS) which has been demonstrated to find the optimal estimator. We show that the MPS approach is applicable and gives the expected results. Its application in a real tracking device, namely the MEG II cylindrical drift chamber, is discussed.

  12. Optical potential approach to the electron-atom impact ionization threshold problem

    Science.gov (United States)

    Temkin, A.; Hahn, Y.

    1973-01-01

    The problem of the threshold law for electron-atom impact ionization is reconsidered as an extrapolation of inelastic cross sections through the ionization threshold. The cross sections are evaluated from a distorted wave matrix element, the final state of which describes the scattering from the Nth excited state of the target atom. The actual calculation is carried for the e-H system, and a model is introduced which is shown to preserve the essential properties of the problem while at the same time reducing the dimensionability of the Schrodinger equation. Nevertheless, the scattering equation is still very complex. It is dominated by the optical potential which is expanded in terms of eigen-spectrum of QHQ. It is shown by actual calculation that the lower eigenvalues of this spectrum descend below the relevant inelastic thresholds; it follows rigorously that the optical potential contains repulsive terms. Analytical solutions of the final state wave function are obtained with several approximations of the optical potential.

  13. Changing ionization conditions in SDSS galaxies with active galactic nuclei as a function of environment from pairs to clusters

    International Nuclear Information System (INIS)

    Khabiboulline, Emil T.; Steinhardt, Charles L.; Silverman, John D.; Ellison, Sara L.; Mendel, J. Trevor; Patton, David R.

    2014-01-01

    We study how active galactic nucleus (AGN) activity changes across environments from galaxy pairs to clusters using 143,843 galaxies with z < 0.2 from the Sloan Digital Sky Survey. Using a refined technique, we apply a continuous measure of AGN activity, characteristic of the ionization state of the narrow-line emitting gas. Changes in key emission-line ratios ([N II] λ6548/Hα, [O III] λ5007/Hβ) between different samples allow us to disentangle different environmental effects while removing contamination. We confirm that galaxy interactions enhance AGN activity. However, conditions in the central regions of clusters are inhospitable for AGN activity even if galaxies are in pairs. These results can be explained through models of gas dynamics in which pair interactions stimulate the transfer of gas to the nucleus and clusters suppress gas availability for accretion onto the central black hole.

  14. Changing ionization conditions in SDSS galaxies with active galactic nuclei as a function of environment from pairs to clusters

    Energy Technology Data Exchange (ETDEWEB)

    Khabiboulline, Emil T.; Steinhardt, Charles L. [California Institute of Technology, 1200 East-California Boulevard, Pasadena, CA 91125 (United States); Silverman, John D. [Kavli Institute for the Physics and Mathematics of the Universe, University of Tokyo, Kashiwanoha 5-1-5, Kashiwa-Shi, Chiba 277-8583 (Japan); Ellison, Sara L. [Department of Physics and Astronomy, University of Victoria, Finnerty Road, Victoria, British Columbia, V8P 1A1 (Canada); Mendel, J. Trevor [Max Planck Institute for Extraterrestrial Physics, Giessenbachstrasse, D-85748 Garching (Germany); Patton, David R., E-mail: ekhabibo@caltech.edu [Department of Physics and Astronomy, Trent University, 1600 West Bank Drive, Peterborough, Ontario, K9J 7B8 (Canada)

    2014-11-01

    We study how active galactic nucleus (AGN) activity changes across environments from galaxy pairs to clusters using 143,843 galaxies with z < 0.2 from the Sloan Digital Sky Survey. Using a refined technique, we apply a continuous measure of AGN activity, characteristic of the ionization state of the narrow-line emitting gas. Changes in key emission-line ratios ([N II] λ6548/Hα, [O III] λ5007/Hβ) between different samples allow us to disentangle different environmental effects while removing contamination. We confirm that galaxy interactions enhance AGN activity. However, conditions in the central regions of clusters are inhospitable for AGN activity even if galaxies are in pairs. These results can be explained through models of gas dynamics in which pair interactions stimulate the transfer of gas to the nucleus and clusters suppress gas availability for accretion onto the central black hole.

  15. Target Plate Material Influence on Fullerene-C60 Laser Desorption/Ionization Efficiency

    Science.gov (United States)

    Zeegers, Guido P.; Günthardt, Barbara F.; Zenobi, Renato

    2016-04-01

    Systematic laser desorption/ionization (LDI) experiments of fullerene-C60 on a wide range of target plate materials were conducted to gain insight into the initial ion formation in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry. The positive and negative ion signal intensities of precursor, fragment, and cluster ions were monitored, varying both the laser fluence (0-3.53 Jcm-2) and the ion extraction delay time (0-950 ns). The resulting species-specific ion signal intensities are an indication for the ionization mechanisms that contribute to LDI and the time frames in which they operate, providing insight in the (MA)LDI primary ionization. An increasing electrical resistivity of the target plate material increases the fullerene-C60 precursor and fragment anion signal intensity. Inconel 625 and Ti90/Al6/V4, both highly electrically resistive, provide the highest anion signal intensities, exceeding the cation signal intensity by a factor ~1.4 for the latter. We present a mechanism based on transient electrical field strength reduction to explain this trend. Fullerene-C60 cluster anion formation is negligible, which could be due to the high extraction potential. Cluster cations, however, are readily formed, although for high laser fluences, the preferred channel is formation of precursor and fragment cations. Ion signal intensity depends greatly on the choice of substrate material, and careful substrate selection could, therefore, allow for more sensitive (MA)LDI measurements.

  16. Potential energy landscapes of elemental and heterogeneous chalcogen clusters

    International Nuclear Information System (INIS)

    Mauro, John C.; Loucks, Roger J.; Balakrishnan, Jitendra; Varshneya, Arun K.

    2006-01-01

    We describe the potential energy landscapes of elemental S 8 , Se 8 , and Te 8 clusters using disconnectivity graphs. Inherent structures include both ring and chain configurations, with rings especially dominant in Se 8 . We also map the potential energy landscapes of heterogeneous Se n (S,Te) 8-n clusters, which offer insights into the structure of heterogeneous chalcogen glasses

  17. Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials

    Energy Technology Data Exchange (ETDEWEB)

    Verma, Prakash; Bartlett, Rodney J., E-mail: bartlett@qtp.ufl.edu [Quantum Theory Project, University of Florida, Gainesville, Florida 32611 (United States)

    2016-07-21

    Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energy corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis.

  18. Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials.

    Science.gov (United States)

    Verma, Prakash; Bartlett, Rodney J

    2016-07-21

    Core excitation energies are computed with time-dependent density functional theory (TD-DFT) using the ionization energy corrected exchange and correlation potential QTP(0,0). QTP(0,0) provides C, N, and O K-edge spectra to about an electron volt. A mean absolute error (MAE) of 0.77 and a maximum error of 2.6 eV is observed for QTP(0,0) for many small molecules. TD-DFT based on QTP (0,0) is then used to describe the core-excitation spectra of the 22 amino acids. TD-DFT with conventional functionals greatly underestimates core excitation energies, largely due to the significant error in the Kohn-Sham occupied eigenvalues. To the contrary, the ionization energy corrected potential, QTP(0,0), provides excellent approximations (MAE of 0.53 eV) for core ionization energies as eigenvalues of the Kohn-Sham equations. As a consequence, core excitation energies are accurately described with QTP(0,0), as are the core ionization energies important in X-ray photoionization spectra or electron spectroscopy for chemical analysis.

  19. IONIZED GAS KINEMATICS AT HIGH RESOLUTION. V. [Ne ii], MULTIPLE CLUSTERS, HIGH EFFICIENCY STAR FORMATION, AND BLUE FLOWS IN HE 2–10

    International Nuclear Information System (INIS)

    Beck, Sara; Turner, Jean; Lacy, John; Greathouse, Thomas

    2015-01-01

    We measured the 12.8 μm [Ne ii] line in the dwarf starburst galaxy He 2–10 with the high-resolution spectrometer TEXES on the NASA IRTF. The data cube has a diffraction-limited spatial resolution of ∼1″ and a total velocity resolution, including thermal broadening, of ∼5 km s −1 . This makes it possible to compare the kinematics of individual star-forming clumps and molecular clouds in the three dimensions of space and velocity, and allows us to determine star formation efficiencies. The kinematics of the ionized gas confirm that the starburst contains multiple dense clusters. From the M/R of the clusters and the ≃30%–40% star formation efficiencies, the clusters are likely to be bound and long lived, like globulars. Non-gravitational features in the line profiles show how the ionized gas flows through the ambient molecular material, as well as a narrow velocity feature, which we identify with the interface of the H ii region and a cold dense clump. These data offer an unprecedented view of the interaction of embedded H ii regions with their environment

  20. Strong eld ionization of naphthalene: angular shifts and molecular potential

    DEFF Research Database (Denmark)

    Dimitrovski, Darko; Maurer, Jochen; Christensen, Lauge

    We analyze the photoelectron momentum distributions from strong eld ionization of xed-in-space naphthalene molecules by circularly polarized laser pulses. By direct comparison between experiment and theory, we show that the angular shifts in the photoelectron momentum distributions are very...... sensitive to the exact form of the molecular potential....

  1. Electronic structure and spectroscopy of nucleic acid bases: Ionization energies, ionization-induced structural changes, and photoelectron spectra

    Energy Technology Data Exchange (ETDEWEB)

    Bravaya, Ksenia B.; Kostko, Oleg; Dolgikh, Stanislav; Landau, Arie; Ahmed, Musahid; Krylov, Anna I.

    2010-08-02

    We report high-level ab initio calculations and single-photon ionization mass spectrometry study of ionization of adenine (A), thymine (T), cytosine (C) and guanine (G). For thymine and adenine, only the lowest-energy tautomers were considered, whereas for cytosine and guanine we characterized five lowest-energy tautomeric forms. The first adiabatic and several vertical ionization energies were computed using equation-of-motion coupled-cluster method for ionization potentials with single and double substitutions. Equilibrium structures of the cationic ground states were characterized by DFT with the {omega}B97X-D functional. The ionization-induced geometry changes of the bases are consistent with the shapes of the corresponding molecular orbitals. For the lowest-energy tautomers, the magnitude of the structural relaxation decreases in the following series G > C > A > T, the respective relaxation energies being 0.41, 0.32, 0.25 and 0.20 eV. The computed adiabatic ionization energies (8.13, 8.89, 8.51-8.67 and 7.75-7.87 eV for A,T,C and G, respectively) agree well with the onsets of the photoionization efficiency (PIE) curves (8.20 {+-} 0.05, 8.95 {+-} 0.05, 8.60 {+-} 0.05 and 7.75 {+-} 0.05 eV). Vibrational progressions for the S{sub 0}-D{sub 0} vibronic bands computed within double-harmonic approximation with Duschinsky rotations are compared with previously reported experimental photoelectron spectra.

  2. The computation of ionization potentials for second-row elements by ab initio and density functional theory methods

    International Nuclear Information System (INIS)

    Jursic, B.S.

    1996-01-01

    Up to four ionization potentials of elements from the second-row of the periodic table were computed using the ab initio (HF, MP2, MP3, MP4, QCISD, GI, G2, and G2MP2) and DFT (B3LY, B3P86, B3PW91, XALPHA, HFS, HFB, BLYP, BP86, BPW91, BVWN, XAPLY, XAP86, XAPW91, XAVWN, SLYR SP86, SPW91 and SVWN) methods. In all of the calculations, the large 6-311++G(3df,3pd) gaussian type of basis set was used. The computed values were compared with the experimental results and suitability of the ab initio and DFF methods were discussed, in regard to reproducing the experimental data. From the computed ionization potentials of the second-row elements, it can be concluded that the HF ab initio computation is not capable of reproducing the experimental results. The computed ionization potentials are too low. However, by using the ab initio methods that include electron correlation, the computed IPs are becoming much closer to the experimental values. In all cases, with the exception of the first ionization potential for oxygen, the G2 computation result produces ionization potentials that are indistinguishable from the experimental results

  3. Determination of first ionization potential of samarium atom using Rydberg series convergence

    International Nuclear Information System (INIS)

    Jayasekharan, T.; Razvi, M.A.N.; Bhale, G.L.

    1999-01-01

    The study of Rydberg states has recently received more attention partially because an efficient isotope selective ionization is possible via these states. In addition, their investigation provides useful information on the atomic structure. An electron in a shell with a high principal quantum number is a sensitive probe for the interaction with the ionic core of the atom. Measurements of these Rydberg levels give valuable data on quantum defects, anomalies in fine structure splitting, polarizabilities, configuration interactions, ionization potentials etc

  4. Effect of ionizing radiation on transmembrane potential of Streptococcus

    International Nuclear Information System (INIS)

    Fomenko, B.S.; Akoev, I.G.

    1979-01-01

    Treatment of Streptococcus faecalis with ionizing radiation at doses of 5 to 100 krad is shown to reduce the energy-dependent accumulation of dibenzyldimethylammonium (DDA + ) by the cell. Since transmembrane potential is the moving force of DDA + transport across the membrane, the decrease in DDA + accumulation is suggested to be due to potential reduction. This radiation effect was not due to inactivation of the potential-generating mechanism; thus, the ATPase activity and glycolytic activity of the irradiated cells were higher than in the control. At the same time, the membranes exhibited an increased permeability for K + and protons, which is probably due to structural rearrangements in the membranes after irradiation. It is suggested that the potential reduction results from the increase in proton permeability of membranes

  5. Electronic shell structure in multiply charged silver clusters

    International Nuclear Information System (INIS)

    Kandler, O.; Athanassenas, K.; Echt, O.; Kreisle, D.; Leisner, T.; Recknagel, E.

    1991-01-01

    Silver clusters are generated by standard laser vaporization technique and ionized via multiphoton ionization. Time-of-flight mass spectrometry reveals singly, doubly and triply charged clusters, Ag n z+ (z=1, 2, 3). The spectra show, for all charge states, intensity variations, indicating enhanced stabilities for cluster sizes with closed electronic configurations in accord with the spherical jellium model. (orig.)

  6. Energy Balance for a Sonoluminescence Bubble Yields a Measure of Ionization Potential Lowering

    Science.gov (United States)

    Kappus, B.; Bataller, A.; Putterman, S. J.

    2013-12-01

    Application of energy conservation between input sound and the microplasma which forms at the moment of sonoluminescence places bounds on the process, whereby the gas is ionized. Detailed pulsed Mie scattering measurements of the radius versus time for a xenon bubble in sulfuric acid provide a complete characterization of the hydrodynamics and minimum radius. For a range of emission intensities, the blackbody spectrum emitted during collapse matches the minimum bubble radius, implying opaque conditions are attained. This requires a degree of ionization >36%. Analysis reveals only 2.1±0.6eV/atom of energy available during light emission. In order to unbind enough charge, collective processes must therefore reduce the ionization potential by at least 75%. We interpret this as evidence that a phase transition to a highly ionized plasma is occurring during sonoluminescence.

  7. Russian Pharmaceutical Companies Export Potential in Emerging Regional Clusters

    OpenAIRE

    Elena Vladimirovna Sapir; Igor Andreyevich Karachyov; Mingzhu Zhang

    2016-01-01

    This article analyzes a diverse range of the enterprise’s export potential growth factors in emerging pharmaceutical clusters of Central European Russia. Classification and comparative analysis were used to identify export potential attributes (production, finance, labor and marketing), which have allowed to reveal the strong connection of cluster and regional factor groups with the results of export performance. The purpose of the study is to provide exports-seeking pharmaceutical c...

  8. Auger electron spectroscopy, ionization loss spectroscopy, appearance potential spectroscopy

    International Nuclear Information System (INIS)

    Riwan, R.

    1973-01-01

    The spectroscopy of surfaces using an incident electron beam is studied. The fundamental mechanisms are discussed together with the parameters involved in Auger emission: excitation of the atom, de-excitation by electron emission, and the migration of electrons towards the surface and their ejection. Some examples of applications are given (surface structures, metallurgy, chemical information). Two new techniques for analyzing surfaces are studied: ionization spectroscopy, and appearance potential spectroscopy [fr

  9. Down syndrome and ionizing radiation.

    Science.gov (United States)

    Verger, P

    1997-12-01

    This review examines the epidemiologic and experimental studies into the possible role ionizing radiation might play in Down Syndrome (trisomy 21). It is prompted by a report of a temporal cluster of cases of this chromosomal disorder observed in West Berlin exactly 9 mo after the radioactive cloud from Chernobyl passed. In approximately 90% of cases, Down Syndrome is due to the nondisjunction of chromosome 21, most often in the oocyte, which may be exposed to ionizing radiation during two separate periods: before the completion of the first meiosis or around the time of ovulation. Most epidemiologic studies into trisomies and exposure to ionizing radiation examine only the first period; the Chernobyl cluster is related to the second. Analysis of these epidemiologic results indicates that the possibility that ionizing radiation might be a risk factor in Down Syndrome cannot be excluded. The experimental results, although sometimes contradictory, demonstrate that irradiation may induce nondisjunction in oogenesis and spermatogenesis; they cannot, however, be easily extrapolated to humans. The weaknesses of epidemiologic studies into the risk factors for Down Syndrome at birth (especially the failure to take into account the trisomy cases leading to spontaneous abortion) are discussed. We envisage the utility and feasibility of new studies, in particular among women exposed to prolonged or repeated artificially-produced ionizing radiation.

  10. Real-time analysis of self-assembled nucleobases by Venturi easy ambient sonic-spray ionization mass spectrometry.

    Science.gov (United States)

    Na, Na; Shi, Ruixia; Long, Zi; Lu, Xin; Jiang, Fubin; Ouyang, Jin

    2014-10-01

    In this study, the real-time analysis of self-assembled nucleobases was employed by Venturi easy ambient sonic-spray ionization mass spectrometry (V-EASI-MS). With the analysis of three nucleobases including 6-methyluracil (6MU), uracil (U) and thymine (T) as examples, different orders of clusters centered with different metal ions were recorded in both positive and negative modes. Compared with the results obtained by traditional electrospray ionization mass spectrometry (ESI-MS) under the same condition, more clusters with high orders, such as [6MU7+Na](+), [6MU15+2NH4](2+), [6MU10+Na](+), [T7+Na](+), and [T15+2NH4](2+) were detected by V-EASI-MS, which demonstrated the soft ionization ability of V-EASI for studying the non-covalent interaction in a self-assembly process. Furthermore, with the injection of K(+) to the system by a syringe pumping, the real-time monitoring of the formation of nucleobases clusters was achieved by the direct extraction of samples from the system under the Venturi effect. Therefore, the effect of cations on the formation of clusters during self-assembly of nucleobases was demonstrated, which was in accordance with the reports. Free of high voltage, heating or radiation during the ionization, this technique is much soft and suitable for obtaining the real-time information of the self-assembly system, which also makes it quite convenient for extraction samples from the reaction system. This "easy and soft" ionization technique has provided a potential pathway for monitoring and controlling the self-assembly processes. Copyright © 2014 Elsevier B.V. All rights reserved.

  11. Surface processing with ionized cluster beams: computer simulation

    International Nuclear Information System (INIS)

    Insepov, Z.; Yamada, I.

    1999-01-01

    Molecular Dynamics (MD) and Monte Carlo (MC) models of energetic gas cluster irradiation of a solid surface have been developed to investigate the phenomena of crater formation, sputtering, surface treatment, and the material hardness evaluation by irradiation with cluster ions. Theoretical estimation of crater dimensions formed with Ar gas cluster ion irradiation of different substrates, based on hydrodynamics and MD simulation, are presented. The atomic scale shock waves arising from cluster impact were obtained by calculating the pressure, temperature and mass-velocity of the target atoms. The crater depth is given as a unique 1/3 dependence on the cluster energy and on the cold material Brinell hardness number (BHN). A new 'true material hardness' scale which can be very useful for example for thin film coatings deposited on a soft substrate, is defined. This finding could be used as a new technique for measuring of a material hardness. Evolution of surface morphology under cluster ion irradiation was described by the surface relaxation equation which contains a term of crater formation at cluster impact. The formation of ripples on a surface irradiated with oblique cluster ion beams was predicted. MD and MC models of Decaborane ion (B 10 H 14 ) implantation into Si and the following rapid thermal annealing (RTA) have been developed

  12. Metastable decay and binding energies of van der Waals cluster ions

    International Nuclear Information System (INIS)

    Ernstberger, B.; Krause, H.; Neusser, H.J.

    1991-01-01

    In this work the appearance potentials for the metastable decay channel of a series of van der Waals dimer ions are presented. Ionization and metastable dissociation is achieved by resonance-enhanced two-photon absorption in a linear reflectron time-of-flight mass spectrometer. From the appearance potentials the binding energy of the neutral dimers is obtained and from the additionally measured ionization potentials binding energies of the dimer cations are achieved. The contribution of charge transfer resonance interaction to the binding in cluster ions is evaluated by investigation of several homo- and heterodimers of aromatic components and the heterodimer benzene/cyclohexane as an example for a dimer consisting of an aromatic and a nonaromatic component. (orig.)

  13. Clusters of DNA damage induced by ionizing radiation: Formation of short DNA fragments. I. Theoretical modeling

    International Nuclear Information System (INIS)

    Holley, W.R.; Chatterjee, A.

    1996-01-01

    We have developed a general theoretical model for the interaction of ionizing radiation with chromatin. Chromatin is modeled as a 30-nm-diameter solenoidal fiber composed of 20 turns of nucleosomes, 6 nucleosomes per turn. Charged-particle tracks are modeled by partitioning the energy deposition between primary track core, resulting from glancing collisions with 100 eV or less per event, and δ rays due to knock-on collisions involving energy transfers > 100 eV. A Monte Carlo simulation incorporates damages due to the following molecular mechanisms: (1) ionization of water molecules leading to the formation of circ OH, circ H, e aq , etc.; circ OH attack on sugar molecules leading to strand breaks; circ OH attack on bases; direct ionization of the sugar molecules leading to strand breaks; direct ionization of the bases. Our calculations predict significant clustering of damage both locally, over regions up to 40 hp and over regions extending to several kilobase pairs. A characteristic feature of the regional damage predicted by our model is the production of short fragments of DNA associated with multiple nearby strand breaks. Such fragments have subsequently been detected experimentally and are reported in an accompanying paper after exposure to both high- and low-LET radiation. The overall measured yields agree well quantitatively with the theoretical predictions. Our theoretical results predict the existence of a strong peak at about 85 bp, which represents the revolution period about the nucleosome. Other peaks at multiples of about 1,000 bp correspond to the periodicity of the particular solenoid model of chromatin used in these calculations. Theoretical results in combination with experimental data on fragmentation spectra may help determine the consensus or average structure of the chromatin fibers in mammalian DNA. 27 refs., 7 figs

  14. CLUSTER OF INDONESIA KABUPATEN-KOTA POTENTIAL IN DEVELOPING FOOD CROP AND HORTICULTURE COMMODITIES

    Directory of Open Access Journals (Sweden)

    Imam Wahyudi

    2016-09-01

    Full Text Available Identification of potential areas in an agricultural sector is needed in order to meet the national food needs, among others, by carrying out mapping the potential areas through clustering the Kabupaten-Kota in Indonesia, especially on imported agricultural commodities of food crops and horticultures. The use of cluster analysis with top-down clustering method (K-means produces the best cluster. Of 268 regencies-cities, there are 7 clusters, namely Cluster 1 consisting of 154 regencies, Cluster 2 consisting of 2 regencies, Cluster 3 consisting of only1 regency, Cluster 4 consisting of 8 regencies, Cluster 5 consisting of 24 regencies, Cluster 6 consisting of 75 regencies, and Cluster 7 consisting of 4 regencies. Each cluster has its own dominant commodity characteristics.  The results of typology klassen on constructed clusters show that food crop and horticulture commodities have grown well and fast. Out of 13 commodities, there are 7 major commodities: Cluster 1: rice and corns; Clusters 2, 3 and 7: cassava; Cluster 4: corns, cassavas and chilly; Cluster 5: apples; Cluster 6: corns, shallots, and garlic. Six other commodities do not grow well, namely sorghum, potatoes, soybeans, peanuts, oranges, and grapes. The potential lack of an area is due to the plants’ low productivity, which is mainly because of plant pests, highly operational cost, climates and natural disasters. Keywords: imports, food crops, horticulture, cluster, and leading sector.

  15. Cluster analysis of HZE particle tracks as applied to space radiobiology problems

    International Nuclear Information System (INIS)

    Batmunkh, M.; Bayarchimeg, L.; Lkhagva, O.; Belov, O.

    2013-01-01

    A cluster analysis is performed of ionizations in tracks produced by the most abundant nuclei in the charge and energy spectra of the galactic cosmic rays. The frequency distribution of clusters is estimated for cluster sizes comparable to the DNA molecule at different packaging levels. For this purpose, an improved K-mean-based algorithm is suggested. This technique allows processing particle tracks containing a large number of ionization events without setting the number of clusters as an input parameter. Using this method, the ionization distribution pattern is analyzed depending on the cluster size and particle's linear energy transfer

  16. Orbital correlation effects. II. Potential curve and ionization potential of boron hydride

    International Nuclear Information System (INIS)

    Mehler, E.L.; Van der Vele, G.A.; Nieuwpoort, W.C.

    1975-01-01

    With the help of the independent pair-potential approximation (IPPA) the valence-shell correlation effects in BH have been calculated at nine internuclear separations. The results are compared with several other methods, including the coupled electron pair approximation (CEPA) and a full configuration interaction expansion. The stability of the IPPA against a unitary transformation of the occupied orbitals has also been investigated, and it is shown that the IPPA is nearly invariant against such transformations. The Dunham procedure has been applied to the results, and the spectroscopic constants obtained from the various approximations are compared. It is furthermore demonstrated that many of the defects present in the Hartree--Fock part of the potential curve and arising from the use of medium-quality basis sets can be eliminated by combining the correlation results with Hartree--Fock results from good-quality basis sets and reapplying the Dunham procedure. Finally the IPPA has been applied to BH + , and the first vertical ionization potential of BH was determined

  17. KINEMATICS AND EXCITATION OF THE RAM PRESSURE STRIPPED IONIZED GAS FILAMENTS IN THE COMA CLUSTER OF GALAXIES

    Energy Technology Data Exchange (ETDEWEB)

    Yoshida, Michitoshi [Hiroshima Astrophysical Science Center, Hiroshima University, Higashi-Hiroshima, Hiroshima 739-8526 (Japan); Yagi, Masafumi; Komiyama, Yutaka; Kashikawa, Nobunari [Optical and Infrared Astronomy Division, National Astronomical Observatory, Mitaka, Tokyo 181-8588 (Japan); Furusawa, Hisanori [Astronomical Data Center, National Astronomical Observatory of Japan, Mitaka, Tokyo 181-8588 (Japan); Hattori, Takashi [Subaru Telescope, National Astronomical Observatory of Japan, 650 North A' Ohoku Place, Hilo, HI 96720 (United States); Okamura, Sadanori, E-mail: yoshidam@hiroshima-u.ac.jp [Department of Astronomy, University of Tokyo, Tokyo 113-0033 (Japan)

    2012-04-10

    We present the results of deep imaging and spectroscopic observations of very extended ionized gas (EIG) around four member galaxies of the Coma Cluster of galaxies: RB 199, IC 4040, GMP 2923, and GMP 3071. The EIGs were serendipitously found in an H{alpha} narrowband imaging survey of the central region of the Coma Cluster. The relative radial velocities of the EIGs with respect to the systemic velocities of the parent galaxies from which they emanate increase almost monotonically with the distance from the nucleus of the respective galaxies, reaching {approx} - 400 to - 800 km s{sup -1} at around 40-80 kpc from the galaxies. The one-sided morphologies and the velocity fields of the EIGs are consistent with the predictions of numerical simulations of ram pressure stripping. We found a very low velocity filament (v{sub rel} {approx} -1300 km s{sup -1}) at the southeastern edge of the disk of IC 4040. Some bright compact knots in the EIGs of RB 199 and IC 4040 exhibit blue continuum and strong H{alpha} emission. The equivalent widths of the H{alpha} emission exceed 200 A and are greater than 1000 Angstrom-Sign for some knots. The emission-line intensity ratios of the knots are basically consistent with those of sub-solar abundance H II regions. These facts indicate that intensive star formation occurs in the knots. Some filaments, including the low-velocity filament of the IC 4040 EIG, exhibit shock-like emission-line spectra, suggesting that shock heating plays an important role in ionization and excitation of the EIGs.

  18. Clusters of DNA induced by ionizing radiation: formation of short DNA fragments. I. Theoretical modeling

    Science.gov (United States)

    Holley, W. R.; Chatterjee, A.

    1996-01-01

    We have developed a general theoretical model for the interaction of ionizing radiation with chromatin. Chromatin is modeled as a 30-nm-diameter solenoidal fiber comprised of 20 turns of nucleosomes, 6 nucleosomes per turn. Charged-particle tracks are modeled by partitioning the energy deposition between primary track core, resulting from glancing collisions with 100 eV or less per event, and delta rays due to knock-on collisions involving energy transfers >100 eV. A Monte Carlo simulation incorporates damages due to the following molecular mechanisms: (1) ionization of water molecules leading to the formation of OH, H, eaq, etc.; (2) OH attack on sugar molecules leading to strand breaks: (3) OH attack on bases; (4) direct ionization of the sugar molecules leading to strand breaks; (5) direct ionization of the bases. Our calculations predict significant clustering of damage both locally, over regions up to 40 bp and over regions extending to several kilobase pairs. A characteristic feature of the regional damage predicted by our model is the production of short fragments of DNA associated with multiple nearby strand breaks. The shapes of the spectra of DNA fragment lengths depend on the symmetries or approximate symmetries of the chromatin structure. Such fragments have subsequently been detected experimentally and are reported in an accompanying paper (B. Rydberg, Radiat, Res. 145, 200-209, 1996) after exposure to both high- and low-LET radiation. The overall measured yields agree well quantitatively with the theoretical predictions. Our theoretical results predict the existence of a strong peak at about 85 bp, which represents the revolution period about the nucleosome. Other peaks at multiples of about 1,000 bp correspond to the periodicity of the particular solenoid model of chromatin used in these calculations. Theoretical results in combination with experimental data on fragmentation spectra may help determine the consensus or average structure of the

  19. Electron scattering on metal clusters and fullerenes

    International Nuclear Information System (INIS)

    Solov'yov, A.V.

    2001-01-01

    This paper gives a survey of physical phenomena manifesting themselves in electron scattering on atomic clusters. The main emphasis is made on electron scattering on fullerenes and metal clusters, however some results are applicable to other types of clusters as well. This work is addressed to theoretical aspects of electron-cluster scattering, however some experimental results are also discussed. It is demonstrated that the electron diffraction plays important role in the formation of both elastic and inelastic electron scattering cross sections. It is elucidated the essential role of the multipole surface and volume plasmon excitations in the formation of electron energy loss spectra on clusters (differential and total, above and below ionization potential) as well as the total inelastic scattering cross sections. Particular attention is paid to the elucidation of the role of the polarization interaction in low energy electron-cluster collisions. This problem is considered for electron attachment to metallic clusters and the plasmon enhanced photon emission. Finally, mechanisms of electron excitation widths formation and relaxation of electron excitations in metal clusters and fullerenes are discussed. (authors)

  20. Ionization in matrix-assisted laser desorption/ionization: singly charged molecular ions are the lucky survivors.

    Science.gov (United States)

    Karas, M; Glückmann, M; Schäfer, J

    2000-01-01

    A new model for the ionization processes in UV matrix-assisted laser desorption/ionization (MALDI) which accounts for the major phenomena observed is presented and discussed. The model retains elements of earlier approaches, such as photoionization and photochemical reactions, but it redefines these in the light of new working questions, most importantly why only singly charged ions are detected. Based on experimental evidence, the formation of singly and multiply charged clusters by a deficiency/excess of ions and also by photoionization and subsequent photochemical processes is pointed out to be the major ionization processes, which typically occur in parallel. The generation of electrons and their partial loss into the surrounding vacuum and solid, on the one hand, results in a positively charged ion-neutral plume facilitating a high overall ionization yield. On the other hand, these electrons, and also the large excess of protonated matrix ions in the negative ion mode, induce effective ion reneutralization in the plume. These neutralization processes are most effective for the highly charged cluster ions initially formed. Their fragmentation behaviour is evidenced in fast metastable fragmentation characteristics and agrees well with an electron capture dissociation mechanism and the enthalpy transfer upon neutralization forms the rationale for the prominent fragmentation and intense chemical noise accompanying successful MALDI. Within the course of the paper, cross-correlations with other desorption/ionization techniques and with earlier discussions on their mechanisms are drawn. Copyright 2000 John Wiley & Sons, Ltd.

  1. Some properties of ion and cluster plasma

    International Nuclear Information System (INIS)

    Gudzenko, L.I.; Derzhiev, V.I.; Yakovlenko, S.I.

    1982-01-01

    The aggregate of problems connected with the physics of ion and cluster plasma is qualitatively considered. Such a plasma can exist when a dense gas is ionized by a hard ionizer. The conditions for the formation of an ion plasma and the difference between its characteristics and those of an ordinary electron plasma are discussed; a solvated-ion model and the distribution of the clusters with respect to the number of solvated molecules are considered. The recombination rate of the positively and negatively charged clusters is roughly estimated. The parameters of a ball-lightning plasma are estimated on the basis of the cluster model

  2. Simulation of the dynamics of laser-cluster interaction

    International Nuclear Information System (INIS)

    Deiss, C.

    2009-01-01

    Ranging in size from a few atoms to several million atoms, clusters form a link between gases and solids. When irradiating clusters with intense femtosecond laser pulses, the production of energetic and highly charged ions, hot electrons, and extreme UV and X-ray photons, gives evidence of a very efficient energy conversion. The size of the system and the multitude of mechanisms at play provide a considerable challenge for the theoretical treatment of the interaction. In this thesis, we have developed a Classical Trajectory Monte Carlo simulation that gives insight into the particle dynamics during the interaction of laser pulses with large argon clusters (with more than 10000 atoms per cluster). Elastic electron-ion scattering, electron-electron scattering, electron-impact ionization and excitation, as well as three-body recombination and Auger decay are included via stochastic events. In a strongly simplified picture, the dynamics of the laser-cluster interaction can be summarized as follows: the intense laser field ionizes the cluster atoms and drives the population of quasi-free electrons. In collision events, further free electrons and high ionic charge states are created. As some electrons leave the cluster, the ions feel a net positive charge, and the cluster ultimately disintegrates in a Coulomb explosion. Even at moderate laser intensities (approx. 10 15 W/cm 2 ), impact ionization produces inner-shell vacancies in the cluster ions that decay by emitting characteristic X-ray radiation. The small population of fast electrons responsible for these ionization events is produced near the cluster poles, where the combination of polarization and charging of the cluster leads to strongly enhanced field strengths. We achieve a good agreement over large parameter ranges between the simulation and X-ray spectroscopy experiments. We also investigate the dependence of X-ray emission on laser intensity, pulse duration and cluster size. We find that in order to

  3. Pseudo-potential method for taking into account the Pauli principle in cluster systems

    International Nuclear Information System (INIS)

    Krasnopol'skii, V.M.; Kukulin, V.I.

    1975-01-01

    In order to take account of the Pauli principle in cluster systems (such as 3α, α + α + n) a convenient method of renormalization of the cluster-cluster deep attractive potentials with forbidden states is suggested. The renormalization consists of adding projectors upon the occupied states with an infinite coupling constant to the initial deep potential which means that we pass to pseudo-potentials. The pseudo-potential approach in projecting upon the noneigenstates is shown to be equivalent to the orthogonality condition model of Saito et al. The orthogonality of the many-particle wave function to the forbidden states of each two-cluster sub-system is clearly demonstrated

  4. Model planetary nebulae: the effect of shadowed filaments on low ionization potential ion radiation

    International Nuclear Information System (INIS)

    Katz, A.

    1977-01-01

    Previous homogeneous model planetary nebulae calculations No. 4 have yielded emission strengths for low ionization potential No. 4 ions which are considerably lower than those observed. Several attempts were to correct this problem by the inclusion of optically thin condensations, the use of energy flux distributions from stellar model calculations instead of blackbody spectrum stars, and the inclusion of dust in the nebulae. The effect that shadowed filaments have on the ionization and thermal structure of model nebulae and the resultant line strengths are considered. These radial filaments are shielded from the direct stellar ionizing radiation by optically thick condensations in the nebula. Theoretical observational evidence exists for the presence of condensations and filaments. Since the only source of ionizing photons in the shadowed filaments is due to diffuse photons produced by recombination, ions of lower ionization potential are expected to exist there in greater numbers than those found in the rest of the nebula. This leads to increased line strengths from these ions and increases their values to match the observational values. It is shown that these line strengths in the filaments increase by over one to two orders of magnitude relative to values found in homogeneous models. This results in an increase of approximately one order of magnitude for these lines when contributions from both components of the nebula are considered. The parameters that determine the exact value of the increase are the radial location of the filaments in the nebula and the fraction of the nebular volume occupied by the filaments

  5. Solution of relativistic quantum optics problems using clusters of graphical processing units

    Energy Technology Data Exchange (ETDEWEB)

    Gordon, D.F., E-mail: daviel.gordon@nrl.navy.mil; Hafizi, B.; Helle, M.H.

    2014-06-15

    Numerical solution of relativistic quantum optics problems requires high performance computing due to the rapid oscillations in a relativistic wavefunction. Clusters of graphical processing units are used to accelerate the computation of a time dependent relativistic wavefunction in an arbitrary external potential. The stationary states in a Coulomb potential and uniform magnetic field are determined analytically and numerically, so that they can used as initial conditions in fully time dependent calculations. Relativistic energy levels in extreme magnetic fields are recovered as a means of validation. The relativistic ionization rate is computed for an ion illuminated by a laser field near the usual barrier suppression threshold, and the ionizing wavefunction is displayed.

  6. Photoionization of xenon below the atomic ionization potential

    International Nuclear Information System (INIS)

    Laporte, P.; Saile, V.; Reininger, R.; Asaf, U.; Steinberger, I.T.

    1982-10-01

    Experiments using monochromated synchrotron radiation revealed that for densities of the order of 10 19 atoms/cm 3 and more xenon exhibits a continuous photoresponse excitation spectrum below the atomic ionization potential (12.12 eV). The lower limit of the continuum is at about 11.10 eV, the energy difference between the ground state of the molecular ion Xe 2+ and that of the free atom. This is attributed to the Hornbeck-Molnar process occurring at the line wings as well as at the line centres. Dips appearing in the continuum very near to positions of atomic lines are discussed invoking the quasi-static theory. (orig.)

  7. Excited-state relaxation of Ag8 clusters embedded in helium droplets

    International Nuclear Information System (INIS)

    Radcliffe, Paul; Przystawik, Andreas; Diederich, Thomas; Doeppner, Tilo; Tiggesbaeumker, Josef; Meiwes-Broer, Karl-Heinz

    2004-01-01

    Neutral silver clusters Ag N are grown in ultracold helium nanodroplets. By exploiting a strong absorption resonance recently found for Ag 8 , first photoelectron spectra of this neutral species are recorded. Variation of the laser photon energy reveals that direct vertical two-photon ionization is hindered by rapid relaxation into the lower edge of a long-living excited state manifold. The analysis of the dynamics gives a precise value of (6.89±0.09) eV for the vertical ionization potential of Ag 8 . The influence of the helium matrix on photoemission is discussed

  8. Scattering of neutral metal clusters: Long-range interactions and response properties

    International Nuclear Information System (INIS)

    Kresin, V.V.; Scheidemann, A.

    1993-01-01

    The absolute integral cross sections for low-energy collisions of neutral sodium clusters Na n (n=2--40) with atoms and molecules (Ar, N 2 , O 2 , and halogens) have been measured. The cross sections are found to be exceptionally large (up to thousands of square angstroms), showing the dominant role of long-range intermolecular interactions. Elastic scattering proceeding under the influence of the van der Waals force, and a reaction channel involving electron transfer can successfully describe the measurements. The strength of the van der Waals potential is defined by such cluster response properties as the electric polarizability and the frequency of the giant dipole resonance. The reactive electron-jump channel, in turn, is described by the ''harpooning'' mechanism which is sensitive to the cluster ionization potential. Employing parameters taken from spectroscopic studies of alkali clusters, we obtain good agreement with the observed cross sections. This provides a direct connection between beam scattering experiments and studies of cluster electromagnetic response properties

  9. Dense Fe cluster-assembled films by energetic cluster deposition

    International Nuclear Information System (INIS)

    Peng, D.L.; Yamada, H.; Hihara, T.; Uchida, T.; Sumiyama, K.

    2004-01-01

    High-density Fe cluster-assembled films were produced at room temperature by an energetic cluster deposition. Though cluster-assemblies are usually sooty and porous, the present Fe cluster-assembled films are lustrous and dense, revealing a soft magnetic behavior. Size-monodispersed Fe clusters with the mean cluster size d=9 nm were synthesized using a plasma-gas-condensation technique. Ionized clusters are accelerated electrically and deposited onto the substrate together with neutral clusters from the same cluster source. Packing fraction and saturation magnetic flux density increase rapidly and magnetic coercivity decreases remarkably with increasing acceleration voltage. The Fe cluster-assembled film obtained at the acceleration voltage of -20 kV has a packing fraction of 0.86±0.03, saturation magnetic flux density of 1.78±0.05 Wb/m 2 , and coercivity value smaller than 80 A/m. The resistivity at room temperature is ten times larger than that of bulk Fe metal

  10. First ionization potential of the heaviest actinide lawrencium, element 103

    Directory of Open Access Journals (Sweden)

    Sato Tetsuya K.

    2016-01-01

    Full Text Available The first ionization potential (IP1 of element 103, lawrencium (Lr, has been successfully determined for the first time by using a newly developed method based on a surface ionization process. The measured IP1 value is 4.9630.080.07 eV. This value is the smallest among those of actinide elements and is in excellent agreement with the value of 4.963(15 eV predicted by state-of-the-art relativistic calculations also performed in this work. Our results strongly support that the Lr atom has an electronic configuration of [Rn]7s25f147p11/2, which is influenced by strong relativistic effects. The present work provides a reliable benchmark for theoretical calculations and also opens the way for studies on atomic properties of heavy elements with atomic number Z > 100. Moreover, the present achievement has triggered a controversy on the position of lutetium (Lu and Lr in the Periodic Table of Elements.

  11. First principles study of structural, electronic and magnetic properties of SnGe n (0, ±1) ( n = 1–17) clusters

    Science.gov (United States)

    Djaadi, Soumaia; Eddine Aiadi, Kamal; Mahtout, Sofiane

    2018-04-01

    The structures, relative stability and magnetic properties of pure Ge n +1, neutral cationic and anionic SnGe n (n = 1–17) clusters have been investigated by using the first principles density functional theory implemented in SIESTA packages. We find that with the increasing of cluster size, the Ge n +1 and SnGe n (0, ±1) clusters tend to adopt compact structures. It has been also found that the Sn atom occupied a peripheral position for SnGe n clusters when n 12. The structural and electronic properties such as optimized geometries, fragmentation energy, binding energy per atom, HOMO–LUMO gaps and second-order differences in energy of the pure Ge n +1 and SnGe n clusters in their ground state are calculated and analyzed. All isomers of neutral SnGe n clusters are generally nonmagnetic except for n = 1 and 4, where the total spin magnetic moments is 2μ b. The total (DOS) and partial density of states of these clusters have been calculated to understand the origin of peculiar magnetic properties. The cluster size dependence of vertical ionization potentials, vertical electronic affinities, chemical hardness, adiabatic electron affinities and adiabatic ionization potentials have been calculated and discussed.

  12. A semi-empirical concept for the calculation of electron-impact ionization cross sections of neutral and ionized fullerenes

    International Nuclear Information System (INIS)

    Deutsch, H.; Scheier, P.; Maerk, T.D.; Becker, K.

    2002-01-01

    A semi-empirical approach to the calculation of cross section functions (absolute value and energy dependence) for the electron-impact ionization of several neutral and ionized fullerenes C 60 n+ (n =0-3) was developed, for which reliable experimental data have been reported. In particular, it is proposed a modification of the simplistic assumption that the ionization cross section of a cluster/fullerene is given as the product of the monomer ionization cross section and a factor m a , where 'm' is the number of monomers in the ensemble and 'a' is a constant. A comparison between these calculations and the available experimental data reveals good agreement for n = 0,103. In the case of ionization of C 60 2+ (n = 2) the calculation lies significantly below the measured cross section which it was interpret as an indication that additional indirect ionization processes are present for this charge state. (nevyjel)

  13. Four-cluster chimera state in non-locally coupled phase oscillator systems with an external potential

    International Nuclear Information System (INIS)

    Zhu Yun; Zheng Zhi-Gang; Yang Jun-Zhong

    2013-01-01

    Dynamics of a one-dimensional array of non-locally coupled Kuramoto phase oscillators with an external potential is studied. A four-cluster chimera state is observed for the moderate strength of the external potential. Different from the clustered chimera states studied before, the instantaneous frequencies of the oscillators in a synchronized cluster are different in the presence of the external potential. As the strength of the external potential increases, a bifurcation from the two-cluster chimera state to the four-cluster chimera states can be found. These phenomena are well predicted analytically with the help of the Ott—Antonsen ansatz. (general)

  14. Control of cluster ion sizes for efficient injection heating

    International Nuclear Information System (INIS)

    Enjoji, Hiroshi; Be, S.H.; Yano, Katsuki; Okamoto, Kosuke

    1976-01-01

    For heating of plasmas by injection of hydrogen cluster ions, the specific size (N/Z) approximately 10 2 molecules/charge is believed to be most desirable. A fundamental research to develop a practical method for tailoring large cluster ions into small suitable sizes has been carried out by using nitrogen cluster ions of the initial mean specific size (N/Z) 0 approximately 10 5 . The beam of neutral large clusters of total intensity 20 mAsub(eq) was led to an ionizer and then the large cluster ions are accelerated to 8.9 keV before entering the divider which disintegrates them into small fragments by multiple ionization. The mean specific size of disintegrated cluster ions (N/Z)' becomes smaller with increase in ionizing electron current of the divider. (N/Z)' becomes 10 3 approximately 10 4 at an electron current of 140 mA and an accelerating voltage of 680 V of the divider with its efficiency of 20 approximately 60%. Thus, the original large cluster ions are divided into small fragments of which the mean specific size is 1/20 approximately 1/100 of the initial value without much decrease in total intensity of the cluster ion beam

  15. [Ionizing and non-ionizing radiation (comparative risk estimations)].

    Science.gov (United States)

    Grigor'ev, Iu G

    2012-01-01

    The population has widely used mobile communication for already more than 15 years. It is important to note that the use of mobile communication has sharply changed the conditions of daily exposure of the population to EME We expose our brain daily for the first time in the entire civilization. The mobile phone is an open and uncontrollable source of electromagnetic radiation. The comparative risk estimation for the population of ionizing and non-ionizing radiation was carried out taking into account the real conditions of influence. Comparison of risks for the population of ionizing and non-ionizing radiation leads us to a conclusion that EMF RF exposure in conditions of wide use of mobile communication is potentially more harmful than ionizing radiation influence.

  16. Structural properties of silicon clusters: An empirical potential study

    International Nuclear Information System (INIS)

    Gong, X.G.; Zheng, Q.Q.; He Yizhen

    1993-09-01

    By using our newly proposed empirical interatomic potential for silicon, the structure and some dynamical properties of silicon cluster Si n (10 ≤ n ≤ 24) have been studied. It is found that the obtained results are close to those from ab-initio methods. From present results, we can gain a new insight into the understanding of the experimental data on the Si n clusters. (author). 20 refs, 6 figs

  17. Molecular detection using Rydberg, autoionizing, and cluster states. Progress report

    Energy Technology Data Exchange (ETDEWEB)

    Wessel, J.

    1989-08-17

    Continuing investigations of multiphoton ionization processes in naphthalene have established the geometry and spectroscopy of trimer and tetramer cluster states. A new, highly efficient ionization mechanism has been identified in the trimer. It is closely related to autoionization of 2-electron atoms by resonant 2-photon excitation and to exciton fusion in larger clusters.

  18. Probing potential Li-ion battery electrolyte through first principles simulation of atomic clusters

    Science.gov (United States)

    Kushwaha, Anoop Kumar; Sahoo, Mihir Ranjan; Nayak, Saroj

    2018-04-01

    Li-ion battery has wide area of application starting from low power consumer electronics to high power electric vehicles. However, their large scale application in electric vehicles requires further improvement due to their low specific power density which is an essential parameter and is closely related to the working potential windows of the battery system. Several studies have found that these parameters can be taken care of by considering different cathode/anode materials and electrolytes. Recently, a unique approach has been reported on the basis of cluster size in which the use of Li3 cluster has been suggested as a potential component of the battery electrode material. The cluster based approach significantly enhances the working electrode potential up to 0.6V in the acetonitrile solvent. In the present work, using ab-initio quantum chemical calculation and the dielectric continuum model, we have investigated various dielectric solvent medium for the suitable electrolyte for the potential component Li3 cluster. This study suggests that high dielectric electrolytic solvent (ethylene carbonate and propylene carbonate) could be better for lithium cluster due to improvement in the total electrode potential in comparison to the other dielectric solvent.

  19. High Intensity Femtosecond XUV Pulse Interactions with Atomic Clusters: Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Ditmire, Todd [Univ. of Texas, Austin, TX (United States). Center for High Energy Density Science

    2016-10-12

    We propose to expand our recent studies on the interactions of intense extreme ultraviolet (XUV) femtosecond pulses with atomic and molecular clusters. The work described follows directly from work performed under BES support for the past grant period. During this period we upgraded the THOR laser at UT Austin by replacing the regenerative amplifier with optical parametric amplification (OPA) using BBO crystals. This increased the contrast of the laser, the total laser energy to ~1.2 J , and decreased the pulse width to below 30 fs. We built a new all reflective XUV harmonic beam line into expanded lab space. This enabled an increase influence by a factor of 25 and an increase in the intensity by a factor of 50. The goal of the program proposed in this renewal is to extend this class of experiments to available higher XUV intensity and a greater range of wavelengths. In particular we plan to perform experiments to confirm our hypothesis about the origin of the high charge states in these exploding clusters, an effect which we ascribe to plasma continuum lowering (ionization potential depression) in a cluster nano-­plasma. To do this we will perform experiments in which XUV pulses of carefully chosen wavelength irradiate clusters composed of only low-Z atoms and clusters with a mixture of this low-­Z atom with higher Z atoms. The latter clusters will exhibit higher electron densities and will serve to lower the ionization potential further than in the clusters composed only of low Z atoms. This should have a significant effect on the charge states produced in the exploding cluster. We will also explore the transition of explosions in these XUV irradiated clusters from hydrodynamic expansion to Coulomb explosion. The work proposed here will explore clusters of a wider range of constituents, including clusters from solids. Experiments on clusters from solids will be enabled by development we performed during the past grant period in which we constructed and

  20. Ionization Potentials of Chemical Warfare Agents and Related Compounds Determined with Density Functional Theory

    National Research Council Canada - National Science Library

    Wright, J

    2000-01-01

    ...) agents at contaminated sites. Reported herein are theoretical ionization potentials for CW agents and their related compounds calculated using density functional theory at the B3LYP/6-311+G(2d,p) level of theory...

  1. Ionizing radiation biomarkers for potential use in epidemiological studies

    International Nuclear Information System (INIS)

    Pernot, Eileen; Cardis, Elisabeth; Hall, Janet; Baatout, Sarah; El Saghire, Houssein; Mohammed Abderrafi Benotmane; Roel Quintens; Blanchardon, Eric; Bouffler, Simon; Gomolka, Maria; Guertler, Anne; Kreuzer, Michaela; Harms-Ringdahl, Mats; Jeggo, Penny; Laurier, Dominique; Lindholm, Carita; Mkacher, Radhia; Sabatier, Laure; Tapio, Soile; De Vathaire, Florent

    2012-01-01

    Ionizing radiation is a known human carcinogen that can induce a variety of biological effects depending on the physical nature, duration, doses and dose-rates of exposure. However, the magnitude of health risks at low doses and dose-rates (below 100 mSv and/or 0.1 mSv min -1 ) remains controversial due to a lack of direct human evidence. It is anticipated that significant insights will emerge from the integration of epidemiological and biological research, made possible by molecular epidemiology studies incorporating biomarkers and bioassays. A number of these have been used to investigate exposure, effects and susceptibility to ionizing radiation, albeit often at higher doses and dose rates, with each reflecting time-limited cellular or physiological alterations. This review summarises the multidisciplinary work undertaken in the framework of the European project DoReMi (Low Dose Research towards Multidisciplinary Integration) to identify the most appropriate biomarkers for use in population studies. In addition to logistical and ethical considerations for conducting large-scale epidemiological studies, we discuss the relevance of their use for assessing the effects of low dose ionizing radiation exposure at the cellular and physiological level. We also propose a temporal classification of biomarkers that may be relevant for molecular epidemiology studies which need to take into account the time elapsed since exposure. Finally, the integration of biology with epidemiology requires careful planning and enhanced discussions between the epidemiology, biology and dosimetry communities in order to determine the most important questions to be addressed in light of pragmatic considerations including the appropriate population to be investigated (occupationally, environmentally or medically exposed), and study design. The consideration of the logistics of biological sample collection, processing and storing and the choice of biomarker or bioassay, as well as awareness of

  2. Potential applications of ionizing radiation in postharvest handling of fresh fruits and vegetables

    International Nuclear Information System (INIS)

    Kader, A.A.

    1986-01-01

    The advantages and limitations of potential uses of ionizing radiation of harvested fresh fruits and vegetables are discussed. Potential applications include: sprout inhibition of tuber, bulb, and root vegetables; inhibition of post-harvest growth of asparagus and mushrooms; insect disinfestation; alteration of ripening and senescence in fresh fruits; and post-harvest microorganism disease control. Cost, consumer acceptance, and logistical problems are cited as possible limiting factors. Factors influencing response also are discussed

  3. Infrared Multiple Photon Dissociation Spectroscopy Of Metal Cluster-Adducts

    Science.gov (United States)

    Cox, D. M.; Kaldor, A.; Zakin, M. R.

    1987-01-01

    Recent development of the laser vaporization technique combined with mass-selective detection has made possible new studies of the fundamental chemical and physical properties of unsupported transition metal clusters as a function of the number of constituent atoms. A variety of experimental techniques have been developed in our laboratory to measure ionization threshold energies, magnetic moments, and gas phase reactivity of clusters. However, studies have so far been unable to determine the cluster structure or the chemical state of chemisorbed species on gas phase clusters. The application of infrared multiple photon dissociation IRMPD to obtain the IR absorption properties of metal cluster-adsorbate species in a molecular beam is described here. Specifically using a high power, pulsed CO2 laser as the infrared source, the IRMPD spectrum for methanol chemisorbed on small iron clusters is measured as a function of the number of both iron atoms and methanols in the complex for different methanol isotopes. Both the feasibility and potential utility of IRMPD for characterizing metal cluster-adsorbate interactions are demonstrated. The method is generally applicable to any cluster or cluster-adsorbate system dependent only upon the availability of appropriate high power infrared sources.

  4. Mass spectrometric probes of metal cluster distributions and metastable ion decay

    International Nuclear Information System (INIS)

    Parks, E.K.; Liu, K.; Cole, S.K.; Riley, S.J.

    1988-01-01

    The study of metal clusters has provided both an opportunity and a challenge to the application of mass spectrometry. These days the most often-used technique for cluster generation - laser vaporization - leads to extensive distributions of cluster sizes, from one to perhaps thousands of atoms, and most studies reported to date use excimer laser ionization and time-of-flight mass spectrometry for cluster detection. Our apparatus is a simple one-stage TOF design employing Wiley-McLauren spatial focusing and a one-meter drift tube. In a second apparatus employing a pulsed valve in the cluster source, we see asymmetric broadening of niobium cluster mass peaks under multiphoton ionization conditions, indicating metastable decay of parent cluster ions. Other studies of niobium clusters have shown no such asymmetric peaks. 2 figs

  5. The effect of mining data k-means clustering toward students profile model drop out potential

    Science.gov (United States)

    Purba, Windania; Tamba, Saut; Saragih, Jepronel

    2018-04-01

    The high of student success and the low of student failure can reflect the quality of a college. One of the factors of fail students was drop out. To solve the problem, so mining data with K-means Clustering was applied. K-Means Clustering method would be implemented to clustering the drop out students potentially. Firstly the the result data would be clustering to get the information of all students condition. Based on the model taken was found that students who potentially drop out because of the unexciting students in learning, unsupported parents, diffident students and less of students behavior time. The result of process of K-Means Clustering could known that students who more potentially drop out were in Cluster 1 caused Credit Total System, Quality Total, and the lowest Grade Point Average (GPA) compared between cluster 2 and 3.

  6. Optical properties of cluster plasma

    Energy Technology Data Exchange (ETDEWEB)

    Kishimoto, Yasuaki; Tajima, Toshiki [Japan Atomic Energy Research Inst., Neyagawa, Osaka (Japan). Kansai Research Establishment; Downer, M C

    1998-03-01

    It is shown that unlike a gas plasma or an electron plasma in a metal, an ionized clustered material (`cluster plasma`) permits propagation below the plasma cut-off of electromagnetic (EM) waves whose phase velocity is close to but below the speed of light. This results from the excitation of a plasma oscillation mode (and/or polarization mode) through the cluster surface which does not exist in usual gaseous plasma. The existence of this new optical mode, cluster mode, is confirmed via numerical simulation. (author)

  7. Cluster analysis for the probability of DSB site induced by electron tracks

    Energy Technology Data Exchange (ETDEWEB)

    Yoshii, Y. [Biological Research, Education and Instrumentation Center, Sapporo Medical University, Sapporo 060-8556 (Japan); Graduate School of Health Sciences, Hokkaido University, Sapporo 060-0812 (Japan); Sasaki, K. [Faculty of Health Sciences, Hokkaido University of Science, Sapporo 006-8585 (Japan); Matsuya, Y. [Graduate School of Health Sciences, Hokkaido University, Sapporo 060-0812 (Japan); Date, H., E-mail: date@hs.hokudai.ac.jp [Faculty of Health Sciences, Hokkaido University, Sapporo 060-0812 (Japan)

    2015-05-01

    To clarify the influence of bio-cells exposed to ionizing radiations, the densely populated pattern of the ionization in the cell nucleus is of importance because it governs the extent of DNA damage which may lead to cell lethality. In this study, we have conducted a cluster analysis of ionization and excitation events to estimate the number of double-strand breaks (DSBs) induced by electron tracks. A Monte Carlo simulation for electrons in liquid water was performed to determine the spatial location of the ionization and excitation events. The events were divided into clusters by using the density-based spatial clustering of applications with noise (DBSCAN) algorithm. The algorithm enables us to sort out the events into the groups (clusters) in which a minimum number of neighboring events are contained within a given radius. For evaluating the number of DSBs in the extracted clusters, we have introduced an aggregation index (AI). The computational results show that a sub-keV electron produces DSBs in a dense formation more effectively than higher energy electrons. The root-mean square radius (RMSR) of the cluster size is below 5 nm, which is smaller than the chromatin fiber thickness. It was found that this size of clustering events has a high possibility to cause lesions in DNA within the chromatin fiber site.

  8. Electronic structure of metal clusters

    International Nuclear Information System (INIS)

    Wertheim, G.K.

    1989-01-01

    Photoemission spectra of valence electrons in metal clusters, together with threshold ionization potential measurements, provide a coherent picture of the development of the electronic structure from the isolated atom to the large metallic cluster. An insulator-metal transition occurs at an intermediate cluster size, which serves to define the boundary between small and large clusters. Although the outer electrons may be delocalized over the entire cluster, a small cluster remains insulating until the density of states near the Fermi level exceeds 1/kT. In large clusters, with increasing cluster size, the band structure approaches that of the bulk metal. However, the bands remain significantly narrowed even in a 1000-atom cluster, giving an indication of the importance of long-range order. The core-electron binding-energy shifts of supported metal clusters depend on changes in the band structure in the initial state, as well as on various final-state effects, including changes in core hole screening and the coulomb energy of the final-state charge. For cluster supported on amorphous carbon, this macroscopic coulomb shift is often dominant, as evidenced by the parallel shifts of the core-electron binding energy and the Fermi edge. Auger data confirm that final-state effects dominate in cluster of Sn and some other metals. Surface atom core-level shifts provide a valuable guide to the contributions of initial-state changes in band structure to cluster core-electron binding energy shifts, especially for Au and Pt. The available data indicate that the shift observed in supported, metallic clusters arise largely from the charge left on the cluster by photoemission. As the metal-insulator transition is approached from above, metallic screening is suppressed and the shift is determined by the local environment. (orig.)

  9. IDENTIFYING REGIONAL CLUSTER MANAGEMENT POTENTIALS EMPIRICAL RESULTS FROM THREE NORTH RHINEWESTPHALIAN REGIONS

    OpenAIRE

    Rudiger Hamm; Christiane Goebel

    2010-01-01

    The development and support of clusters is an issue that became quite popular by players dealing with regional economic policy. But before a regional development agency can start to implement a cluster-oriented strategy there a two question that have to be answered: 1. What are the regional fields of competence (cluster potentials) that fulfill the requirements for a cluster-oriented regional development policy? 2. If you find such regional fields of competence, are the enterprises willing to...

  10. Electronic and atomic impacts on large clusters

    International Nuclear Information System (INIS)

    Gspann, J.

    1982-01-01

    Describing first the generation and properties of molecular beams of large Van der Waals clusters such as speed distribution, cluster size distribution, and internal temperature of the clusters, the review then features the results of electronic impacts on large clusters: metastable electronic cluster excitations, ejection of positive cluster ions of less than 100 atoms from much larger parent clusters, and ionization of the large clusters. Atomic impacts at thermal energies are treated with respect to the scattering cross section of the clusters, their drag coefficient in free molecular flow, and the peculiarities of impacts on helium clusters of either isotope. (Auth.)

  11. On the applicability of deformed jellium model to the description of metal clusters

    DEFF Research Database (Denmark)

    Lyalin, Andrey G.; Matveentsev, Anton; Solov'yov, Ilia

    2003-01-01

    -density approximation deformed jellium model we have calculated the binding energies per atom, ionization potentials, deformation parameters and the optimized values of the Wigner-Seitz radii for neutral and singly charged sodium clusters with the number of atoms $N0$. These characteristics are compared...... shape deformations in the formation cluster properties and the quite reasonable level of applicability of the deformed jellium model.......This work is devoted to the elucidation the applicability of jellium model to the description of alkali cluster properties on the basis of comparison the jellium model results with those derived from experiment and within ab initio theoretical framework. On the basis of the Hartree-Fock and local...

  12. Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

    Energy Technology Data Exchange (ETDEWEB)

    Bross, David H.; Parmar, Payal; Peterson, Kirk A., E-mail: kipeters@wsu.edu [Department of Chemistry, Washington State University, Pullman, Washington 99164-4630 (United States)

    2015-11-14

    The first 6 ionization potentials (IPs) of the uranium atom have been calculated using multireference configuration interaction (MRCI+Q) with extrapolations to the complete basis set limit using new all-electron correlation consistent basis sets. The latter was carried out with the third-order Douglas-Kroll-Hess Hamiltonian. Correlation down through the 5s5p5d electrons has been taken into account, as well as contributions to the IPs due to the Lamb shift. Spin-orbit coupling contributions calculated at the 4-component Kramers restricted configuration interaction level, as well as the Gaunt term computed at the Dirac-Hartree-Fock level, were added to the best scalar relativistic results. The final ionization potentials are expected to be accurate to at least 5 kcal/mol (0.2 eV) and thus more reliable than the current experimental values of IP{sub 3} through IP{sub 6}.

  13. First-principle study of silicon cluster doped with rhodium: Rh{sub 2}Si{sub n} (n = 1–11) clusters

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Shuai; Luo, Chang Geng; Li, Hua Yang [Department of Physics, Nanyang Normal University, Nanyang 473061 (China); Lu, Cheng, E-mail: lucheng@calypso.cn [Department of Physics, Nanyang Normal University, Nanyang 473061 (China); State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); Li, Gen Quan; Lu, Zhi Wen [Department of Physics, Nanyang Normal University, Nanyang 473061 (China)

    2015-06-15

    The geometries, stabilities and electronic properties of rhodium-doped silicon clusters Rh{sub 2}Si{sub n} (n = 1–11) have been systematically studied by using density functional calculations at the B3LYP/GENECP level. The optimized results show that the lowest-energy isomers of Rh{sub 2}Si{sub n} clusters favor three-dimensional structures for n = 2–11. Based on the averaged binding energy, fragmentation energy, second-order energy difference and HOMO-LUMO energy gap, the stabilities of Rh{sub 2}Si{sub n} (n = 1–11) clusters have been analyzed. The calculated results suggest that the Rh{sub 2}Si{sub 6} cluster has the strongest relative stability and the doping with rhodium atoms can reduce the chemical stabilities of Si{sub n} clusters. The natural population and natural electron configuration analysis indicate that there is charge transfer from the Si atoms and 5s orbital of the Rh atoms to the 4d and 5p orbitals of Rh atoms. The analysis of electron localization function reveal that the Si–Si bonds are mainly covalent bonds and the Si–Rh bonds are almost ionic bonds. Moreover, the vertical ionization potential, vertical electron affinity, chemical hardness, chemical potential, vibrational spectrum and polarizability are also discussed. - Highlights: • The geometric structures of Rh{sub 2}Si{sub n} (n = 1–11) clusters are determined. • The stabilities and electronic properties of Rh{sub 2}Si{sub n} clusters are discussed. • The Rh{sub 2}Si{sub 6} cluster has the higher stability than other clusters. • The doped rhodium atoms can reduce the chemical stabilities of Si{sub n} clusters.

  14. Potential for the Vishniac instability in ionizing shock waves propagating into cold gases

    Science.gov (United States)

    Robinson, A. P. L.; Pasley, J.

    2018-05-01

    The Vishniac instability was posited as an instability that could affect supernova remnants in their late stage of evolution when subject to strong radiative cooling, which can drive the effective ratio of specific heats below 1.3. The potential importance of this instability to these astrophysical objects has motivated a number of laser-driven laboratory studies. However, the Vishniac instability is essentially a dynamical instability that should operate independently of whatever physical processes happen to reduce the ratio of specific heats. In this paper, we examine the possibility that ionization and molecular dissociation processes can achieve this, and we show that this is possible for a certain range of shock wave Mach numbers for ionizing/dissociating shock waves propagating into cold atomic and molecular gases.

  15. Formation of large clusters during sputtering of silver

    International Nuclear Information System (INIS)

    Staudt, C.; Heinrich, R.; Wucher, A.

    2000-01-01

    We have studied the formation of polyatomic clusters during sputtering of metal surfaces by keV ion bombardment. Both positively charged (secondary cluster ions) and neutral clusters have been detected in a time-of-flight mass spectrometer under otherwise identical experimental conditions, the sputtered neutrals being post-ionized by single photon absorption using a pulsed 157 nm VUV laser beam. Due to the high achievable laser intensity, the photoionization of all clusters could be saturated, thus enabling a quantitative determination of the respective partial sputtering yields. We find that the relative yield distributions of sputtered clusters are strongly correlated with the total sputtering yield in a way that higher yields lead to higher abundances of large clusters. By using heavy projectile ions (Xe + ) in connection with bombarding energies up to 15 keV, we have been able to detect sputtered neutral silver clusters containing up to about 60 atoms. For cluster sizes above 40 atoms, doubly charged species are shown to be produced in the photoionization process with non-negligible efficiency. From a direct comparison of secondary neutral and ion yields, the ionization probability of sputtered clusters is determined as a function of the cluster size. It is demonstrated that even the largest silver clusters are still predominantly sputtered as neutrals

  16. Evolution of the electronic structure and properties of neutral and charged aluminum clusters: A comprehensive analysis

    International Nuclear Information System (INIS)

    Rao, B.K.; Jena, P.

    1999-01-01

    Density-functional theory with generalized gradient approximation for the exchange-correlation potential has been used to calculate the global equilibrium geometries and electronic structure of neutral, cationic, and anionic aluminum clusters containing up to 15 atoms. The total energies of these clusters are then used to study the evolution of their binding energy, relative stability, fragmentation channels, ionization potential, and vertical and adiabatic electron affinities as a function of size. The geometries are found to undergo a structural change from two dimensional to three dimensional when the cluster contains 6 atoms. An interior atom emerges only when clusters contain 11 or more atoms. The geometrical changes are accompanied by corresponding changes in the coordination number and the electronic structure. The latter is reflected in the relative concentration of the s and p electrons of the highest occupied molecular orbital. Aluminum behaves as a monovalent atom in clusters containing less than seven atoms and as a trivalent atom in clusters containing seven or more atoms. The binding energy evolves monotonically with size, but Al 7 , Al 7 + , Al 7 - , Al 11 - , and Al 13 - exhibit greater stability than their neighbors. Although the neutral clusters do not conform to the jellium model, the enhanced stability of these charged clusters is demonstrated to be due to the electronic shell closure. The fragmentation proceeds preferably by the ejection of a single atom irrespective of the charge state of the parent clusters. While odd-atom clusters carry a magnetic moment of 1μ B as expected, clusters containing even number of atoms carry 2μ B for n≤10 and 0 ampersand hthinsp;μ B for n>10. The calculated results agree very well with all available experimental data on magnetic properties, ionization potentials, electron affinities, and fragmentation channels. The existence of isomers of Al 13 cluster provides a unique perspective on the anomaly in the

  17. Model potentials in liquid water ionization by fast electron impact

    International Nuclear Information System (INIS)

    De Sanctis, M L; Stia, C R; Fojón, O A; Politis, M-F; Vuilleumier, R

    2015-01-01

    We study the ionization of water molecules in liquid phase by fast electron impact. We use our previous first-order model within an independent electron approximation that allows the reduction of the multielectronic problem into a monoelectronic one. The initial molecular states of the liquid water are represented in a realistic way through a Wannier orbital formalism. We complete our previous study by taking into account approximately the influence of the passive electrons of the target by means of different model potentials. We compute multiple differential cross sections for the most external orbital 1B 1 and compare them with other results

  18. Quantum mechanical calculations related to ionization and charge transfer in DNA

    International Nuclear Information System (INIS)

    Cauët, E; Liévin, J; Valiev, M; Weare, J H

    2012-01-01

    Ionization and charge migration in DNA play crucial roles in mechanisms of DNA damage caused by ionizing radiation, oxidizing agents and photo-irradiation. Therefore, an evaluation of the ionization properties of the DNA bases is central to the full interpretation and understanding of the elementary reactive processes that occur at the molecular level during the initial exposure and afterwards. Ab initio quantum mechanical (QM) methods have been successful in providing highly accurate evaluations of key parameters, such as ionization energies (IE) of DNA bases. Hence, in this study, we performed high-level QM calculations to characterize the molecular energy levels and potential energy surfaces, which shed light on ionization and charge migration between DNA bases. In particular, we examined the IEs of guanine, the most easily oxidized base, isolated and embedded in base clusters, and investigated the mechanism of charge migration over two and three stacked guanines. The IE of guanine in the human telomere sequence has also been evaluated. We report a simple molecular orbital analysis to explain how modifications in the base sequence are expected to change the efficiency of the sequence as a hole trap. Finally, the application of a hybrid approach combining quantum mechanics with molecular mechanics brings an interesting discussion as to how the native aqueous DNA environment affects the IE threshold of nucleobases.

  19. Investigation of plasma-related matrix effects in inductively coupled plasma-atomic emission spectrometry caused by matrices with low second ionization potentials-identification of the secondary factor

    International Nuclear Information System (INIS)

    Chan, George C.-Y.; Hieftje, Gary M.

    2006-01-01

    Plasma-related matrix effects induced by a comprehensive list of matrix elements (a total of fifty-one matrices) in inductively coupled plasma-atomic emission spectrometry were investigated and used to confirm that matrix effects caused by elements with a low second ionization potential are more severe than those from matrix elements having a low first ionization potential. Although the matrix effect is correlated unambiguously with the second ionization potential of a matrix, the correlation is not monotonic, which suggests that at least one other factor is operative. Through study of a large pool of matrix elements, it becomes possible to identify another critical parameter that defines the magnitude of the matrix effect; namely the presence of low-lying energy levels in the doubly charged matrix ion. Penning ionization by Ar excited states is proposed as the dominant mechanism for both analyte ionization/excitation and matrix effects; matrices with a low second ionization potential can effectively quench the population of Ar excited states through successive Penning ionization followed by ion-electron recombination and lead to more severe matrix effects

  20. Dynamics of Neutral Cluster Growth and Cluster Ion Fragmentation for Toluene/Water, Aniline/Argon, and 4-Fluorostyrene/Argon Clusters: Covariance Mapping of the Mass Spectral Data

    National Research Council Canada - National Science Library

    Foltin, M

    1998-01-01

    .... To explore sensitivity of the parent ion/fragment ion correlation coefficient to cluster fragmentation, correlation coefficients are measured as a function of ionization photon energy as thresholds...

  1. STAR CLUSTER FORMATION WITH STELLAR FEEDBACK AND LARGE-SCALE INFLOW

    International Nuclear Information System (INIS)

    Matzner, Christopher D.; Jumper, Peter H.

    2015-01-01

    During star cluster formation, ongoing mass accretion is resisted by stellar feedback in the form of protostellar outflows from the low-mass stars and photo-ionization and radiation pressure feedback from the massive stars. We model the evolution of cluster-forming regions during a phase in which both accretion and feedback are present and use these models to investigate how star cluster formation might terminate. Protostellar outflows are the strongest form of feedback in low-mass regions, but these cannot stop cluster formation if matter continues to flow in. In more massive clusters, radiation pressure and photo-ionization rapidly clear the cluster-forming gas when its column density is too small. We assess the rates of dynamical mass ejection and of evaporation, while accounting for the important effect of dust opacity on photo-ionization. Our models are consistent with the census of protostellar outflows in NGC 1333 and Serpens South and with the dust temperatures observed in regions of massive star formation. Comparing observations of massive cluster-forming regions against our model parameter space, and against our expectations for accretion-driven evolution, we infer that massive-star feedback is a likely cause of gas disruption in regions with velocity dispersions less than a few kilometers per second, but that more massive and more turbulent regions are too strongly bound for stellar feedback to be disruptive

  2. The ionization mechanisms in direct and dopant-assisted atmospheric pressure photoionization and atmospheric pressure laser ionization.

    Science.gov (United States)

    Kauppila, Tiina J; Kersten, Hendrik; Benter, Thorsten

    2014-11-01

    A novel, gas-tight API interface for gas chromatography-mass spectrometry was used to study the ionization mechanism in direct and dopant-assisted atmospheric pressure photoionization (APPI) and atmospheric pressure laser ionization (APLI). Eight analytes (ethylbenzene, bromobenzene, naphthalene, anthracene, benzaldehyde, pyridine, quinolone, and acridine) with varying ionization energies (IEs) and proton affinities (PAs), and four common APPI dopants (toluene, acetone, anisole, and chlorobenzene) were chosen. All the studied compounds were ionized by direct APPI, forming mainly molecular ions. Addition of dopants suppressed the signal of the analytes with IEs above the IE of the dopant. For compounds with suitable IEs or Pas, the dopants increased the ionization efficiency as the analytes could be ionized through dopant-mediated gas-phase reactions, such as charge exchange, proton transfer, and other rather unexpected reactions, such as formation of [M + 77](+) in the presence of chlorobenzene. Experiments with deuterated toluene as the dopant verified that in case of proton transfer, the proton originated from the dopant instead of proton-bound solvent clusters, as in conventional open or non-tight APPI sources. In direct APLI using a 266 nm laser, a narrower range of compounds was ionized than in direct APPI, because of exceedingly high IEs or unfavorable two-photon absorption cross-sections. Introduction of dopants in the APLI system changed the ionization mechanism to similar dopant-mediated gas-phase reactions with the dopant as in APPI, which produced mainly ions of the same form as in APPI, and ionized a wider range of analytes than direct APLI.

  3. Quantum-Size Dependence of the Energy for Vacancy Formation in Charged Small Metal Clusters. Drop Model

    Science.gov (United States)

    Pogosov, V. V.; Reva, V. I.

    2018-04-01

    Self-consistent computations of the monovacancy formation energy are performed for Na N , Mg N , and Al N (12 < N ≤ 168) spherical clusters in the drop model for stable jelly. Scenarios of the Schottky vacancy formation and "bubble vacancy blowing" are considered. It is shown that the asymptotic behavior of the size dependences of the energy for the vacancy formation by these two mechanisms is different and the difference between the characteristics of a charged and neutral cluster is entirely determined by the difference between the ionization potentials of clusters and the energies of electron attachment to them.

  4. Structures, stabilities, and electronic properties for rare-earth lanthanum doped gold clusters

    International Nuclear Information System (INIS)

    Zhao, Ya-Ru

    2015-01-01

    The structures, stabilities, and electronic properties of rare-earth lanthanum doped gold La 2 Au n (n = 1-9) and pure gold Au n (n ≤ 11) clusters have been investigated by using density functional theory. The optimized geometries show that the lowest energy structures of La 2 Au n clusters favour the 3D structure at n ≥ 3. The lanthanum atoms can strongly enhance the stabilities of gold clusters and tend to occupy the most highly coordinated position. By analysing the gap, vertical ionization potential, and chemical hardness, it is found that the La 2 Au 6 isomer possesses higher stability for small-sized La 2 Au n clusters (n = 1-9). The charges in the La 2 Au n clusters transfer from La atoms to the Au n host. In addition, Wiberg bond indices analysis reveals that the intensity of different bonds of La 2 Au n clusters exhibits a sequence of La-La bond > La-Au bond > Au-Au bond.

  5. Studies on cluster decay from trans-lead nuclei using different versions of nuclear potentials

    Energy Technology Data Exchange (ETDEWEB)

    Santhosh, K.P.; Sukumaran, Indu [Kannur University, School of Pure and Applied Physics, Payyanur, Kerala (India)

    2017-06-15

    The cluster decays from various isotopes of trans-lead nuclei have been studied using 12 different nuclear potentials by evaluating decay half-lives and are then compared with the available experimental data. The study has shown that the barrier penetrability as well as the decay half-lives varies with the nuclear potential used. The standard deviation of the estimated half-lives is also calculated for these twelve nuclear potentials in comparison with the experimental data. The potential Bass 1980 is found to be the most appropriate potential for studying cluster radioactivity as the standard deviation obtained is least. Among the different proximity potential versions; proximity 1977, proximity 1988, proximity 2000, and modified proximity 2000, the minimum standard deviation is for proximity 1988. The Geiger-Nuttall (G-N) plots studied for different cluster emissions from various parents are observed to show linear behavior but with different slopes and intercepts. Again, the G-N plots obtained are linear with different slopes and intercepts when plotted for different nuclear potentials. So it is observed that with the inclusion of different nuclear potentials, the linearity of the G-N plot remains unaltered. Irrespective of the nuclear potential used, the universal curve (log{sub 10}T{sub 1/2} vs. -ln P) studied for various clusters emitted from various parents are obtained as linear with same slope and intercept. (orig.)

  6. Surface-ionization field mass-spectrometry studies of nonequilibrium surface ionization

    International Nuclear Information System (INIS)

    Blashenkov, Nikolai M; Lavrent'ev, Gennadii Ya

    2007-01-01

    The ionization of polyatomic molecules on tungsten and tungsten oxide surfaces is considered for quasiequilibrium or essentially nonequilibrium conditions (in the latter case, the term nonequilibrium surface ionization is used for adsorbate ionization). Heterogeneous reactions are supposed to proceed through monomolecular decay of polyatomic molecules or fragments of multimolecular complexes. The nonequilibrium nature of these reactions is established. The dependences of the current density of disordered ions on the surface temperature, electric field strength, and ionized particle energy distribution are obtained in analytical form. Heterogeneous dissociation energies, the ionization potentials of radicals, and the magnitude of reaction departure from equilibrium are determined from experimental data, as are energy exchange times between reaction products and surfaces, the number of molecules in molecular complexes, and the number of effective degrees of freedom in molecules and complexes. In collecting the data a new technique relying on surface-ionization field mass-spectrometry was applied. (instruments and methods of investigation)

  7. Atomic and electronic structure of neutral and charged SinOm clusters

    International Nuclear Information System (INIS)

    Nayak, S.K.; Rao, B.K.; Khanna, S.N.; Jena, P.

    1998-01-01

    Using molecular orbital approach and the generalized gradient approximation in the density functional theory, we have calculated the equilibrium geometries, binding energies, ionization potentials, and vertical and adiabatic electron affinities of Si n O m clusters (n≤6,m≤12). The calculations were carried out using both Gaussian and numerical form for the atomic basis functions. Both procedures yield very similar results. The bonding in Si n O m clusters is characterized by a significant charge transfer between the Si and O atoms and is stronger than in conventional semiconductor clusters. The bond distances are much less sensitive to cluster size than seen for metallic clusters. Similarly, calculated energy gaps between the highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) of (SiO 2 ) n clusters increase with size while the reverse is the norm in most clusters. The HOMO-LUMO gap decreases as the oxygen content of a Si n O m cluster is lowered eventually approaching the visible range. The photoluminescence and strong size dependence of optical properties of small silica clusters could thus be attributed to oxygen defects. copyright 1998 American Institute of Physics

  8. Determination of ionization energies of CnN (n=4-12): Vacuum-ultraviolet (VUV) photoionization experiments and theoretical calculations

    International Nuclear Information System (INIS)

    Kostko, Oleg; Zhou, Jia; Sun, Bian Jian; Lie, Jie Shiuan; Chang, Agnes H.H.; Kaiser, Ralf I.; Ahmed, Musahid

    2010-01-01

    Results from single photon vacuum ultraviolet photoionization of astrophysically relevant CnN clusters, n = 4 - 12, in the photon energy range of 8.0 eV to 12.8 eV are presented. The experimental photoionization efficiency curves, combined with electronic structure calculations, provide improved ionization energies of the CnN species. A search through numerous nitrogen-terminated CnN isomers for n=4-9 indicates that the linear isomer has the lowest energy, and therefore should be the most abundant isomer in the molecular beam. Comparison with calculated results also shed light on the energetics of the linear CnN clusters, particularly in the trends of the even-carbon and the odd-carbon series. These results can help guide the search of potential astronomical observations of these neutral molecules together with their cations in highly ionized regions or regions with a high UV/VUV photon flux (ranging from the visible to VUV with flux maxima in the Lyman-a region) in the interstellar medium.

  9. Ionization front accelerator

    International Nuclear Information System (INIS)

    Olson, C.L.

    1975-01-01

    In a recently proposed linear collective accelerator, ions are accelerated in a steep, moving potential well created at the head of an intense relativistic electron beam. The steepness of the potential well and its motion are controlled by the external ionization of a suitable background gas. Calculations concerning optimum choices for the background gas and the ionization method are presented; a two-step photoionization process employing Cs vapor is proposed. In this process, a super-radiant light source is used to excite the gas, and a UV laser is used to photoionize the excited state. The appropriate line widths and coupled ionization growth rate equations are discussed. Parameter estimates are given for a feasibility experiment, for a 1 GeV proton accelerator, and for a heavy ion accelerator (50 MeV/nucleon uranium). (auth)

  10. Clustered DNA lesion repair in eukaryotes: Relevance to mutagenesis and cell survival

    Energy Technology Data Exchange (ETDEWEB)

    Sage, Evelyne [Institut Curie, Bat. 110, Centre Universitaire, 91405 Orsay (France); CNRS UMR3348, Bat. 110, Centre Universitaire, 91405 Orsay (France); Harrison, Lynn, E-mail: lclary@lsuhsc.edu [Department of Molecular and Cellular Physiology, LSUHSC-S, 1501 Kings Highway, Shreveport, LA 71130 (United States)

    2011-06-03

    A clustered DNA lesion, also known as a multiply damaged site, is defined as {>=}2 damages in the DNA within 1-2 helical turns. Only ionizing radiation and certain chemicals introduce DNA damage in the genome in this non-random way. What is now clear is that the lethality of a damaging agent is not just related to the types of DNA lesions introduced, but also to how the damage is distributed in the DNA. Clustered DNA lesions were first hypothesized to exist in the 1990s, and work has progressed where these complex lesions have been characterized and measured in irradiated as well as in non-irradiated cells. A clustered lesion can consist of single as well as double strand breaks, base damage and abasic sites, and the damages can be situated on the same strand or opposing strands. They include tandem lesions, double strand break (DSB) clusters and non-DSB clusters, and base excision repair as well as the DSB repair pathways can be required to remove these complex lesions. Due to the plethora of oxidative damage induced by ionizing radiation, and the repair proteins involved in their removal from the DNA, it has been necessary to study how repair systems handle these lesions using synthetic DNA damage. This review focuses on the repair process and mutagenic consequences of clustered lesions in yeast and mammalian cells. By examining the studies on synthetic clustered lesions, and the effects of low vs high LET radiation on mammalian cells or tissues, it is possible to extrapolate the potential biological relevance of these clustered lesions to the killing of tumor cells by radiotherapy and chemotherapy, and to the risk of cancer in non-tumor cells, and this will be discussed.

  11. 'Saddle-point' ionization

    International Nuclear Information System (INIS)

    Gay, T.J.; Hale, E.B.; Irby, V.D.; Olson, R.E.; Missouri Univ., Rolla; Berry, H.G.

    1988-01-01

    We have studied the ionization of rare gases by protons at intermediate energies, i.e., energies at which the velocities of the proton and the target-gas valence electrons are comparable. A significant channel for electron production in the forward direction is shown to be 'saddle-point' ionization, in which electrons are stranded on or near the saddle-point of electric potential between the receding projectile and the ionized target. Such electrons yield characteristic energy spectra, and contribute significantly to forward-electron-production cross sections. Classical trajectory Monte Carlo calculations are found to provide qualitative agreement with our measurements and the earlier measurements of Rudd and coworkers, and reproduce, in detail, the features of the general ionization spectra. (orig.)

  12. Kinetic and radiation processes in cluster plasmas

    International Nuclear Information System (INIS)

    Smirnov, B.M.

    1996-01-01

    The analysis of processes is made for a cluster plasma which is a xenon arc plasma of a high pressure with an admixture of tungsten cluster ions. Because cluster ions emit radiation, this system is a light source which parameters are determined by various processes such as heat release and transport of charged particles in the plasma, radiative processes involving clusters, processes of cluster evaporation and attachment of atoms to it that leads to an equilibrium between clusters and vapor of their atoms, processes of cluster generation, processes of the ionization equilibrium between cluster ions and plasma electrons, transport of cluster ions in the discharge plasma in all directions. These processes govern by properties of a specific cluster plasma under consideration. (author)

  13. Plasma heating by cluster injection: basic features and expected behaviour

    International Nuclear Information System (INIS)

    Bottiglioni, F.; Coutant, J.; Fois, M.; CEA Centre d'Etudes Nucleaires de Fontenay-aux-Roses, 92

    1976-01-01

    Each main component of an injection line (beam source, cluster ionizer, accelerating tube) is briefly discussed together with the behavior of clusters interacting with a plasma. Outlines of the experiment of cluster injection into TFR, in progress at Fontenay-aux-Roses are presented and discussed all along the paper. It is shown that high current densities at rather low energy per atom can be obtained by accelerated cluster beams. In present size toroidal devices, both ion temperature and density can be increased simultaneously without heating electrons. This feature could be attractive as long as tokamak losses are dominated by electrons. The extrapolation of the ionizers under construction does not seem to present much difficulty; on the contrary, the accelerating tube could be the most serious problem to solve. (40 references)

  14. Density-functional investigations on the neutral and charged Cun (n = 2 ∼ 12) clusters

    International Nuclear Information System (INIS)

    Jiang Yuanqi; Duan Haiming

    2011-01-01

    Combined with the semi-empirical inter-atomic potential, the geometrical and electronic properties of the ground- and low-lying states of Cu n (n = 2 ∼ 12) and Cu n ± (n = 2 ∼ 12) clusters are investigated systematically by density-functional calculations. Our results show that: the ground-state geometries prefer to linear or planar structures for the Cu n (n = 2 ∼ 6) and Cu n ± (n = 2 ∼ 5) clusters and the planar structures are all base on triangles, while for the larger clusters, the pentagonal bi-pyramids are the basic units to form the ground-state geometries, and the traditional high-symmetric structures do not dominate to the ground-states for these small copper clusters. The calculated binding energies of Cu n (n = 2 ∼ 12) clusters are in very good agreement with the experimental results, and the obtained ionization potentials (IPs) and electron affinities (EAs) are also in agreement with the observations; Several electronic properties (such as the IPs, EAs and the second-order energy differences) all exhibit oscillations, which can be due to the relatively high stabilities of the copper clusters containing even number electrons. (authors)

  15. Ionizing and non-ionizing radiations

    International Nuclear Information System (INIS)

    1994-01-01

    The monograph is a small manual to get a knowledge of ionizing and non-ionizing radiations. The main chapters are: - Electromagnetic radiations - Ionizing and non-ionizing radiations - Non-ionizing electromagnetic radiations - Ionizing electromagnetic radiation - Other ionizing radiations - Ionizing radiation effects - The Nuclear Safety Conseil

  16. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit

    KAUST Repository

    Richard, Ryan M.

    2016-01-05

    © 2016 American Chemical Society. In designing organic materials for electronics applications, particularly for organic photovoltaics (OPV), the ionization potential (IP) of the donor and the electron affinity (EA) of the acceptor play key roles. This makes OPV design an appealing application for computational chemistry since IPs and EAs are readily calculable from most electronic structure methods. Unfortunately reliable, high-accuracy wave function methods, such as coupled cluster theory with single, double, and perturbative triples [CCSD(T)] in the complete basis set (CBS) limit are too expensive for routine applications to this problem for any but the smallest of systems. One solution is to calibrate approximate, less computationally expensive methods against a database of high-accuracy IP/EA values; however, to our knowledge, no such database exists for systems related to OPV design. The present work is the first of a multipart study whose overarching goal is to determine which computational methods can be used to reliably compute IPs and EAs of electron acceptors. This part introduces a database of 24 known organic electron acceptors and provides high-accuracy vertical IP and EA values expected to be within ±0.03 eV of the true non-relativistic, vertical CCSD(T)/CBS limit. Convergence of IP and EA values toward the CBS limit is studied systematically for the Hartree-Fock, MP2 correlation, and beyond-MP2 coupled cluster contributions to the focal point estimates.

  17. Ionization potential depression and optical spectra in a Debye plasma model

    Science.gov (United States)

    Lin, Chengliang; Röpke, Gerd; Reinholz, Heidi; Kraeft, Wolf-Dietrich

    2017-11-01

    We show how optical spectra in dense plasmas are determined by the shift of energy levels as well as the broadening owing to collisions with the plasma particles. In lowest approximation, the interaction with the plasma particles is described by the RPA dielectric function, leading to the Debye shift of the continuum edge. The bound states remain nearly un-shifted, their broadening is calculated in Born approximation. The role of ionization potential depression as well as the Inglis-Teller effect are shown. The model calculations have to be improved going beyond the lowest (RPA) approximation when applying to WDM spectra.

  18. Reactivity and Catalytic Activity of Hydrogen Atom Chemisorbed Silver Clusters.

    Science.gov (United States)

    Manzoor, Dar; Pal, Sourav

    2015-06-18

    Metal clusters of silver have attracted recent interest of researchers as a result of their potential in different catalytic applications and low cost. However, due to the completely filled d orbital and very high first ionization potential of the silver atom, the silver-based catalysts interact very weakly with the reacting molecules. In the current work, density functional theory calculations were carried out to investigate the effect of hydrogen atom chemisorption on the reactivity and catalytic properties of inert silver clusters. Our results affirm that the hydrogen atom chemisorption leads to enhancement in the binding energy of the adsorbed O2 molecule on the inert silver clusters. The increase in the binding energy is also characterized by the decrease in the Ag-O and increase in the O-O bond lengths in the case of the AgnH silver clusters. Pertinent to the increase in the O-O bond length, a significant red shift in the O-O stretching frequency is also noted in the case of the AgnH silver clusters. Moreover, the hydrogen atom chemisorbed silver clusters show low reaction barriers and high heat of formation of the final products for the environmentally important CO oxidation reaction as compared to the parent catalytically inactive clusters. The obtained results were compared with those of the corresponding gold and hydrogen atom chemisorbed gold clusters obtained at the same level of theory. It is expected the current computational study will provide key insights for future advances in the design of efficient nanosilver-based catalysts through the adsorption of a small atom or a ligand.

  19. Ionization of large homogeneous and heterogeneous clusters generated in acetylene–Ar expansions: Cluster ion polymerization

    Czech Academy of Sciences Publication Activity Database

    Kočišek, Jaroslav; Lengyel, Jozef; Fárník, Michal

    2013-01-01

    Roč. 138, č. 12 (2013), s. 124306 ISSN 0021-9606 R&D Projects: GA ČR GA203/09/0422 EU Projects: European Commission(XE) 238671 - ICONIC Institutional support: RVO:61388955 Keywords : argon * electron impact ionization * evaporation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.122, year: 2013

  20. Monte Carlo simulations of ionization potential depression in dense plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Stransky, M., E-mail: stransky@fzu.cz [Department of Radiation and Chemical Physics, Institute of Physics ASCR, Na Slovance 2, 182 21 Prague 8 (Czech Republic)

    2016-01-15

    A particle-particle grand canonical Monte Carlo model with Coulomb pair potential interaction was used to simulate modification of ionization potentials by electrostatic microfields. The Barnes-Hut tree algorithm [J. Barnes and P. Hut, Nature 324, 446 (1986)] was used to speed up calculations of electric potential. Atomic levels were approximated to be independent of the microfields as was assumed in the original paper by Ecker and Kröll [Phys. Fluids 6, 62 (1963)]; however, the available levels were limited by the corresponding mean inter-particle distance. The code was tested on hydrogen and dense aluminum plasmas. The amount of depression was up to 50% higher in the Debye-Hückel regime for hydrogen plasmas, in the high density limit, reasonable agreement was found with the Ecker-Kröll model for hydrogen plasmas and with the Stewart-Pyatt model [J. Stewart and K. Pyatt, Jr., Astrophys. J. 144, 1203 (1966)] for aluminum plasmas. Our 3D code is an improvement over the spherically symmetric simplifications of the Ecker-Kröll and Stewart-Pyatt models and is also not limited to high atomic numbers as is the underlying Thomas-Fermi model used in the Stewart-Pyatt model.

  1. Monte Carlo simulations of ionization potential depression in dense plasmas

    International Nuclear Information System (INIS)

    Stransky, M.

    2016-01-01

    A particle-particle grand canonical Monte Carlo model with Coulomb pair potential interaction was used to simulate modification of ionization potentials by electrostatic microfields. The Barnes-Hut tree algorithm [J. Barnes and P. Hut, Nature 324, 446 (1986)] was used to speed up calculations of electric potential. Atomic levels were approximated to be independent of the microfields as was assumed in the original paper by Ecker and Kröll [Phys. Fluids 6, 62 (1963)]; however, the available levels were limited by the corresponding mean inter-particle distance. The code was tested on hydrogen and dense aluminum plasmas. The amount of depression was up to 50% higher in the Debye-Hückel regime for hydrogen plasmas, in the high density limit, reasonable agreement was found with the Ecker-Kröll model for hydrogen plasmas and with the Stewart-Pyatt model [J. Stewart and K. Pyatt, Jr., Astrophys. J. 144, 1203 (1966)] for aluminum plasmas. Our 3D code is an improvement over the spherically symmetric simplifications of the Ecker-Kröll and Stewart-Pyatt models and is also not limited to high atomic numbers as is the underlying Thomas-Fermi model used in the Stewart-Pyatt model

  2. Potentials of ionizing radiation in reducing hazards to man and environment

    Energy Technology Data Exchange (ETDEWEB)

    Mullie, W C; Van Laerhoven, M J.A.M.; Kroes, R

    1991-07-01

    The main goal of the title study was to compare a relevant number of conventional processes and technologies for a range of uses with the application of ionizing radiation technology. Special emphasis is given to the hazardous effects of contemporary processes and chemicals on man and environment and to the potential role of the radiation processing technology, gamma irradiation in particular, in reducing these hazards. Based on their quantities and on (eco)toxicological criteria, four fields of application were identified a priori as potentially of interest for radiation processing. These fields of application are food preservation, sterilization and sanitization of pharmaceuticals and cosmetics, waste water and drinking water disinfection, and disinfection of sewage sludge and infectious hospital waste. Other fields of application as mentioned above are discussed in a more general matter. 12 figs., 31 tabs., 4 apps., refs.

  3. THERMODYNAMIC DEPRESSION OF IONIZATION POTENTIALS IN NONIDEAL PLASMAS: GENERALIZED SELF-CONSISTENCY CRITERION AND A BACKWARD SCHEME FOR DERIVING THE EXCESS FREE ENERGY

    International Nuclear Information System (INIS)

    Zaghloul, Mofreh R.

    2009-01-01

    Accurate and consistent prediction of thermodynamic properties is of great importance in high-energy density physics and in modeling stellar atmospheres and interiors as well. Modern descriptions of thermodynamic properties of such nonideal plasma systems are sophisticated and/or full of pitfalls that make it difficult, if not impossible, to reproduce. The use of the Saha equation modified at high densities by incorporating simple expressions for depression of ionization potentials is very convenient in that context. However, as it is commonly known, the incorporation of ad hoc or empirical expressions for the depression of ionization potentials in the Saha equation leads to thermodynamic inconsistencies. The problem of thermodynamic consistency of ionization potentials depression in nonideal plasmas is investigated and a criterion is derived, which shows immediately, whether a particular model for the ionization potential depression is self-consistent, that is, whether it can be directly related to a modification of the free-energy function, or not. A backward scheme is introduced which can be utilized to derive nonideality corrections to the free-energy function from formulas of ionization potentials depression derived from plasma microfields or in ad hoc or empirical fashion provided that the aforementioned self-consistency criterion is satisfied. The value and usefulness of such a backward method are pointed out and discussed. The above-mentioned criterion is applied to investigate the thermodynamic consistency of some historic models in the literature and an optional routine is introduced to recover their thermodynamic consistencies while maintaining the same functional dependence on the species densities as in the original models. Sample computational problems showing the effect of the proposed modifications on the computed plasma composition are worked out and presented.

  4. POTENTIAL CLUSTERS IN BANAT AND THEIR ROLE IN REGIONAL ECONOMIC DEVELOPMENT

    Directory of Open Access Journals (Sweden)

    Ramona IŞFĂNESCU

    2010-06-01

    Full Text Available The interest in the study of clusters and their role in the economic development of certain regions has constantly grown in the past years. This interest has also been emphasized by the emergence of successful clusters in many regions; these are clusters that have visibly and they have determined the increase in competitiveness of those particular regions. Clusters are geographic gatherings of firms and institutions, connected to each other and specialized in certain fields of activity. In Romania, due to the low cooperation level among enterprises we cannot say that proper clusters exists, but just some “spatial gatherings” of firms activating in certain domains, connected by the need of using certain natural resources and the existence of a specialized workforce in that particular domain. Natural “clusters” can be identified by means of quantitative analyses, these indicating the possibility to identify certain spatial assemblies of firms in a certain economic sector. Starting from these quantitative analyses, for Banat region have been identified some important spatial gatherings of firms activating in certain domains which could represent potential clusters in this area. As clusters function on the principle of cooperation among enterprises, a strong point of the region is the presence of foreign investors which promoted the model of enterprise cooperation through sub-contracting local enterprises. Among these, we mention the Italian investors which brought to Banat, especially to Timiş County the Italian cluster model. Are there in Banat premises for the emergence of clusters? Which are the fields of activity in which these clusters can emerge? What role will these clusters play in the economic development of the region? These are just some of the questions that we aim answering to through this study.

  5. Plasma heating by cluster injection: basic features and expected behaviour

    International Nuclear Information System (INIS)

    Bottiglioni, F.; Coutant, J.; Fois, M.

    1976-08-01

    The main components of a cluster injection line intended for plasma heating is briefly discussed, that is the beam source, the cluster ionizer and the accelerating tube, as well as the behavior of clusters interacting with a plasma. Outlines of the experiment of cluster injection into TFR, in progress at Fontenay-aux-Roses, and expected results will be presented and discussed all along the paper

  6. Distribution and evolution of electrons in a cluster plasma created by a laser pulse

    International Nuclear Information System (INIS)

    Smirnov, M.B.

    2003-01-01

    We analyze the properties and the character of the evolution of an electron subsystem of a large cluster (with a number of atoms n ∼ 10 4 -10 6 ) interacting with a short laser pulse of high intensity (10 17 -10 19 W/cm 2 ). As a result of ionization in a strong laser field, cluster atoms are converted into multicharged ions, part of the electrons being formed leaves the cluster, and the other electrons move in a self-consistent field of the charged cluster and the laser wave. It is shown that electron-electron collisions are inessential both during the cluster irradiation by the laser pulse and in the course of cluster expansion; the electron distribution in the cluster therefore does not transform into the Maxwell distribution even during cluster expansion. During cluster expansion, the Coulomb field of a cluster charge acts on cluster ions more strongly than the pressure resulting from electron-ion collisions. In addition, bound electrons remain inside the cluster in the course of its expansion, and cluster expansion therefore does not lead to additional cluster ionization

  7. III. Penning ionization, associative ionization and chemi-ionization processes

    International Nuclear Information System (INIS)

    Cermak, V.

    1975-01-01

    Physical mechanisms of three important ionization processes in a cold plasma and the methods of their experimental study are discussed. An apparatus for the investigation of the Penning ionization using ionization processes of long lived metastable rare gas atoms is described. Methods of determining interaction energies and ionization rates from the measured energy spectra of the originating electrons are described and illustrated by several examples. Typical associative ionization processes are listed and the ionization rates are compared with those of the Penning ionization. Interactions with short-lived excited particles and the transfer of excitation without ionization are discussed. (J.U.)

  8. Volume shift and charge instability of simple-metal clusters

    OpenAIRE

    Brajczewska, Marta; Vieira, Armando; Fiolhais, Carlos

    1996-01-01

    Experiment indicates that small clusters show changes (mostly contractions) of the bond lengths with respect to bulk values. We use the stabilized jellium model to study the self-expansion and self-compression of spherical clusters (neutral or ionized) of simple metals. Results from Kohn — Sham density functional theory are presented for small clusters of Al and Na, including negatively-charged ones. We also examine the stability of clusters with respect to charging

  9. Volume shift and charge instability of simple-metal clusters

    Science.gov (United States)

    Brajczewska, M.; Vieira, A.; Fiolhais, C.; Perdew, J. P.

    1996-12-01

    Experiment indicates that small clusters show changes (mostly contractions) of the bond lengths with respect to bulk values. We use the stabilized jellium model to study the self-expansion and self-compression of spherical clusters (neutral or ionized) of simple metals. Results from Kohn - Sham density functional theory are presented for small clusters of Al and Na, including negatively-charged ones. We also examine the stability of clusters with respect to charging.

  10. 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.

  11. Reconstruction of the two-dimensional gravitational potential of galaxy clusters from X-ray and Sunyaev-Zel'dovich measurements

    Science.gov (United States)

    Tchernin, C.; Bartelmann, M.; Huber, K.; Dekel, A.; Hurier, G.; Majer, C. L.; Meyer, S.; Zinger, E.; Eckert, D.; Meneghetti, M.; Merten, J.

    2018-06-01

    Context. The mass of galaxy clusters is not a direct observable, nonetheless it is commonly used to probe cosmological models. Based on the combination of all main cluster observables, that is, the X-ray emission, the thermal Sunyaev-Zel'dovich (SZ) signal, the velocity dispersion of the cluster galaxies, and gravitational lensing, the gravitational potential of galaxy clusters can be jointly reconstructed. Aims: We derive the two main ingredients required for this joint reconstruction: the potentials individually reconstructed from the observables and their covariance matrices, which act as a weight in the joint reconstruction. We show here the method to derive these quantities. The result of the joint reconstruction applied to a real cluster will be discussed in a forthcoming paper. Methods: We apply the Richardson-Lucy deprojection algorithm to data on a two-dimensional (2D) grid. We first test the 2D deprojection algorithm on a β-profile. Assuming hydrostatic equilibrium, we further reconstruct the gravitational potential of a simulated galaxy cluster based on synthetic SZ and X-ray data. We then reconstruct the projected gravitational potential of the massive and dynamically active cluster Abell 2142, based on the X-ray observations collected with XMM-Newton and the SZ observations from the Planck satellite. Finally, we compute the covariance matrix of the projected reconstructed potential of the cluster Abell 2142 based on the X-ray measurements collected with XMM-Newton. Results: The gravitational potentials of the simulated cluster recovered from synthetic X-ray and SZ data are consistent, even though the potential reconstructed from X-rays shows larger deviations from the true potential. Regarding Abell 2142, the projected gravitational cluster potentials recovered from SZ and X-ray data reproduce well the projected potential inferred from gravitational-lensing observations. We also observe that the covariance matrix of the potential for Abell 2142

  12. Integral Hellmann--Feynman analysis of nonisoelectronic processes and the determination of local ionization potentials

    International Nuclear Information System (INIS)

    Simons, G.

    1975-01-01

    The integral Hellmann--Feynmann theorem is extended to apply to nonisoelectronic processes. A local ionization potential formula is proposed, and test calculations on three different approximate helium wavefunctions are reported which suggest that it may be numerically superior to the standard difference of expectation values. Arguments for the physical utility of the new concept are presented, and an integral Hellmann--Feynman analysis of transition energies is begun

  13. Theoretical study of the interaction between intense laser pulses and rare gas clusters; Etude theorique de l'interaction entre une impulsion laser intense et un agregat de gaz rare

    Energy Technology Data Exchange (ETDEWEB)

    Micheau, S

    2007-07-15

    The irradiation of nanometer-scale rare gas clusters by a short (a few hundreds of femtosecond) and intense (I > 10{sup 15} W/cm{sup 2}) laser pulse yields multi-keV short X-ray bursts. We employ an hydrodynamic model, the so-called 'nano-plasma model', to understand the mechanisms that tailor the interaction. In this model, the cluster is treated as a dielectric sphere embedded in the quasi-static laser field leading to the formation of a plasma of nano-metric size. We have shown that this model cannot reproduce the experimental results such as the high ionization states and associated X-ray spectra. We have thus included in the model two additional mechanisms that significantly improve the ionization dynamics. First, we have introduced high order ionization processes involving intermediate excited states X{sup q+} + e{sup -} {yields} X{sup q+*} + e{sup -} {yields}... {yields} X{sup q+1+} + 2 e{sup -}. We have used a model potential approach to describe the electronic structure of the cluster's ions (and atoms), and we have computed the total excitation and ionization cross-sections in the distorted-wave Born approximation. Secondly we have studied the influence of screening phenomena induced by the electronic density on the interaction dynamics. By using a sophisticated potential, we have shown that screening effects enhance ionization and lower excitation cross sections with respect to the unscreened data. The improved nano-plasma model allows us to reproduce the populations of highly charged states experimentally observed, and the variation of argon He{sub {alpha}} emission with respect to the various experimental parameters (cluster size, laser pulse duration, intensity and wavelength). We have further computed time- and energy-resolved X-ray spectra which emphasize ultra-short emission duration (less than 100 fs), and therefore indicate that cluster-based X-ray sources are adequate to ultrafast X-ray science applications. (author)

  14. First successful ionization of Lr (Z = 103) by a surface-ionization technique

    Energy Technology Data Exchange (ETDEWEB)

    Sato, Tetsuya K., E-mail: sato.tetsuya@jaea.go.jp; Sato, Nozomi; Asai, Masato; Tsukada, Kazuaki; Toyoshima, Atsushi; Ooe, Kazuhiro; Miyashita, Sunao; Schädel, Matthias [Advanced Science Research Center, Japan Atomic Energy Agency (JAEA), 2-4 Shirakata-shirane, Tokai-mura, Ibaraki 319-1195 (Japan); Kaneya, Yusuke; Nagame, Yuichiro [Advanced Science Research Center, Japan Atomic Energy Agency (JAEA), 2-4 Shirakata-shirane, Tokai-mura, Ibaraki 319-1195 (Japan); Graduate School of Science and Engineering, Ibaraki University, 2-1-1, Bunkyo, Mito, Ibaraki 310-8512 (Japan); Osa, Akihiko [Department of Research Reactor and Tandem Accelerator, Japan Atomic Energy Agency (JAEA), 2-4 Shirakata shirane, Tokai-mura, Ibaraki 319-1195 (Japan); Ichikawa, Shin-ichi [Advanced Science Research Center, Japan Atomic Energy Agency (JAEA), 2-4 Shirakata-shirane, Tokai-mura, Ibaraki 319-1195 (Japan); Nishina Center for Accelerator-Based Science, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Stora, Thierry [ISOLDE, CERN, CH-1211 Geneva 23 (Switzerland); Kratz, Jens Volker [Institut für Kernchemie, Universität Mainz, D-55099 Mainz (Germany)

    2013-02-15

    We have developed a surface ionization ion-source as part of the JAEA-ISOL (Isotope Separator On-Line) setup, which is coupled to a He/CdI{sub 2} gas-jet transport system to determine the first ionization potential of the heaviest actinide lawrencium (Lr, Z = 103). The new ion-source is an improved version of the previous source that provided good ionization efficiencies for lanthanides. An additional filament was newly installed to give better control over its operation. We report, here, on the development of the new gas-jet coupled surface ion-source and on the first successful ionization and mass separation of 27-s {sup 256}Lr produced in the {sup 249}Cf + {sup 11}B reaction.

  15. Revealing isomerism in sodium-water clusters: Photoionization spectra of Na(H2O)n (n = 2-90)

    Science.gov (United States)

    Dierking, Christoph W.; Zurheide, Florian; Zeuch, Thomas; Med, Jakub; Parez, Stanislav; Slavíček, Petr

    2017-06-01

    Soft ionization of sodium tagged polar clusters is increasingly used as a powerful technique for sizing and characterization of small aerosols with possible application, e.g., in atmospheric chemistry or combustion science. Understanding the structure and photoionization of the sodium doped clusters is critical for such applications. In this work, we report on measurements of photoionization spectra for sodium doped water clusters containing 2-90 water molecules. While most of the previous studies focused on the ionization threshold of the Na(H2O)n clusters, we provide for the first time full photoionization spectra, including the high-energy region, which are used as reference for a comparison with theory. As reported in previous work, we have seen an initial drop of the appearance ionization energy with cluster size to values of about 3.2 eV for n electron cloud. The appearance ionization energy is determined by isomers with fully solvated sodium and a highly delocalized electron cloud, while both fully and incompletely solvated isomers with localized electron clouds can contribute to the high energy part of the photoionization spectrum. Simulations at elevated temperatures show an increased abundance of isomers with low ionization energies, an entropic effect enabling size selective infrared action spectroscopy, based on near threshold photoionization of Na(H2O)n clusters. In addition, simulations of the sodium pick-up process were carried out to study the gradual formation of the hydrated electron which is the basis of the sodium-tagging sizing.

  16. K-shell ionization by antiprotons

    International Nuclear Information System (INIS)

    Mehler, G.; Mueller, B.; Greiner, W.; Soff, G.

    1987-01-01

    We present first calculations for the impact parameter dependence of K-shell ionization rates in anti pCu and in anti pAg collisions at various projectile energies. We show that the effect of the attractive Coulomb potential on the Rutherford trajectory and the anti-binding effect caused by the negative charge of the antiproton result in a considerable increase of the ionization probability. Total ionization cross-sections for proton and antiproton projectiles are compared with each other and with experimental ionization cross-sections for protons. (orig.)

  17. α-cluster states in {sup 46,54}Cr from double-folding potentials

    Energy Technology Data Exchange (ETDEWEB)

    Mohr, Peter [Diakonie-Klinikum, Schwaebisch Hall (Germany); Institute for Nuclear Research (Atomki), Debrecen (Hungary)

    2017-10-15

    α-cluster states in {sup 46}Cr and {sup 54}Cr are investigated in the double-folding model. This study complements a recent similar work by Souza and Miyake, Eur. Phys. J. A 53, 146 (2017), which was based on a specially shaped potential. Excitation energies, reduced widths, intercluster separations, and intra-band transition strengths are calculated and compared to experimental values for the ground state bands in {sup 46}Cr and {sup 54}Cr. The α-cluster potential is also applied to elastic scattering at low and intermediate energies. Here, as a byproduct, a larger radial extent of the neutron density in {sup 50}Ti is found. (orig.)

  18. Distribution of cardiac sodium channels in clusters potentiates ephaptic interactions in the intercalated disc.

    Science.gov (United States)

    Hichri, Echrak; Abriel, Hugues; Kucera, Jan P

    2018-02-15

    It has been proposed that ephaptic conduction, relying on interactions between the sodium (Na + ) current and the extracellular potential in intercalated discs, might contribute to cardiac conduction when gap junctional coupling is reduced, but this mechanism is still controversial. In intercalated discs, Na + channels form clusters near gap junction plaques, but the functional significance of these clusters has never been evaluated. In HEK cells expressing cardiac Na + channels, we show that restricting the extracellular space modulates the Na + current, as predicted by corresponding simulations accounting for ephaptic effects. In a high-resolution model of the intercalated disc, clusters of Na + channels that face each other across the intercellular cleft facilitate ephaptic impulse transmission when gap junctional coupling is reduced. Thus, our simulations reveal a functional role for the clustering of Na + channels in intercalated discs, and suggest that rearrangement of these clusters in disease may influence cardiac conduction. It has been proposed that ephaptic interactions in intercalated discs, mediated by extracellular potentials, contribute to cardiac impulse propagation when gap junctional coupling is reduced. However, experiments demonstrating ephaptic effects on the cardiac Na + current (I Na ) are scarce. Furthermore, Na + channels form clusters around gap junction plaques, but the electrophysiological significance of these clusters has never been investigated. In patch clamp experiments with HEK cells stably expressing human Na v 1.5 channels, we examined how restricting the extracellular space modulates I Na elicited by an activation protocol. In parallel, we developed a high-resolution computer model of the intercalated disc to investigate how the distribution of Na + channels influences ephaptic interactions. Approaching the HEK cells to a non-conducting obstacle always increased peak I Na at step potentials near the threshold of I Na activation

  19. Revealing isomerism in sodium-water clusters: Photoionization spectra of Na(H2O)n (n = 2-90).

    Science.gov (United States)

    Dierking, Christoph W; Zurheide, Florian; Zeuch, Thomas; Med, Jakub; Parez, Stanislav; Slavíček, Petr

    2017-06-28

    Soft ionization of sodium tagged polar clusters is increasingly used as a powerful technique for sizing and characterization of small aerosols with possible application, e.g., in atmospheric chemistry or combustion science. Understanding the structure and photoionization of the sodium doped clusters is critical for such applications. In this work, we report on measurements of photoionization spectra for sodium doped water clusters containing 2-90 water molecules. While most of the previous studies focused on the ionization threshold of the Na(H 2 O) n clusters, we provide for the first time full photoionization spectra, including the high-energy region, which are used as reference for a comparison with theory. As reported in previous work, we have seen an initial drop of the appearance ionization energy with cluster size to values of about 3.2 eV for nphotoionization spectrum. Simulations at elevated temperatures show an increased abundance of isomers with low ionization energies, an entropic effect enabling size selective infrared action spectroscopy, based on near threshold photoionization of Na(H 2 O) n clusters. In addition, simulations of the sodium pick-up process were carried out to study the gradual formation of the hydrated electron which is the basis of the sodium-tagging sizing.

  20. Resonance Ionization Mass Spectrometry (RIMS): applications in spectroscopy and chemical dynamics

    International Nuclear Information System (INIS)

    Naik, P.D.; Kumar, Awadhesh; Upadhyaya, Hari; Bajaj, P.N.

    2009-01-01

    Resonance ionization is a photophysical process wherein electromagnetic radiation is used to ionize atoms, molecules, transient species, etc., by exciting them through their quantum states. The number of photons required to ionize depends on the species being investigated and energy of the photon. Once a charged particle is produced, it is easy to detect it with high efficiency. With the advent of narrow band high power pulsed and cw tunable dye lasers, it has blossomed into a powerful spectroscopic and analytical technique, commonly known as resonance ionization spectroscopy (RIS)/resonance enhanced multiphoton ionization (REMPI). The alliance of resonance ionization with mass spectrometry has grown into a still more powerful technique, known as resonance ionization mass spectrometry (RIMS), which has made significant contributions in a variety of frontier areas of research and development, such as spectroscopy, chemical dynamics, analytical chemistry, cluster science, surface science, radiochemistry, nuclear physics, biology, environmental science, material science, etc. In this article, we shall describe the application of resonance ionization mass spectrometry to spectroscopy of uranium and chemical dynamics of polyatomic molecules

  1. Analysis of the Structures and Properties of (GaSb)n (n = 4-9) Clusters through Density Functional Theory.

    Science.gov (United States)

    Lu, Qi Liang; Luo, Qi Quan; Huang, Shou Guo; Li, Yi De; Wan, Jian Guo

    2016-07-07

    An optimization strategy combining global semiempirical quantum mechanical search with all-electron density functional theory was adopted to determine the lowest energy structure of (GaSb)n clusters up to n = 9. The growth pattern of the clusters differed from those of previously reported group III-V binary clusters. A cagelike configuration was found for cluster sizes n ≤ 7. The structure of (GaSb)6 deviated from that of other III-V clusters. Competition existed between core-shell and hollow cage structures of (GaSb)7. Novel noncagelike structures were energetically preferred over the cages for the (GaSb)8 and (GaSb)9 clusters. Electronic properties, such as vertical ionization potential, adiabatic electron affinities, HOMO-LUMO gaps, and average on-site charges on Ga or Sb atoms, as well as binding energies, were computed.

  2. Ionization-induced rearrangement of defects in silicon

    International Nuclear Information System (INIS)

    Vinetskij, V.L.; Manojlo, M.A.; Matvijchuk, A.S.; Strikha, V.I.; Kholodar', G.A.

    1988-01-01

    Ionizing factor effect on defect rearrangement in silicon including centers with deep local electron levels in the p-n-transition region is considered. Deep center parameters were determined using non-steady-state capacity spectroscopy of deep levels (NCDLS) method. NCDLS spectrum measurement was performed using source p + -n - diodes and after their irradiation with 15 keV energy electrons or laser pulses. It is ascertained that in silicon samples containing point defect clusters defect rearrangement under ionizing factor effect takes place, i.e. deep level spectra are changed. This mechanism is efficient in case of silicon irradiation with subthreshold energy photons and electrons and can cause degradation of silicon semiconducting structures

  3. On the applicability of the jellium model to the description of alkali clusters

    International Nuclear Information System (INIS)

    Matveentsev, A.; Lyalin, A.; Solovyov, I.A.; Solovyov, A.V.; Greiner, W.

    2003-01-01

    This work is devoted to the elucidation of the applicability of the jellium model to the description of alkali cluster properties. We compare the jellium model results with those derived within ab initio theoretical approaches and with experiments. On the basis of Hartree–Fock and local-density approximations we have calculated the binding energies per atom, ionization potentials, deformation parameters and optimized values of the Wigner–Seitz radii for neutral and singly charged sodium clusters with the number of atoms N ≤ 20. The characteristics calculated within the framework of the deformed jellium model are compared with the results derived from ab initio simulations of cluster electronic and ionic structure based on density functional theory and systematic post Hartree–Fock many-body perturbation theory accounting for all electrons in the system. The comparison performed demonstrates the great role of the cluster shape deformations in the formation cluster properties and quite reasonable level of applicability of the deformed jellium model. This elucidates the similarities of atomic cluster physics with the physics of atomic nuclei. (author)

  4. Collision-Induced Dissociation Study of Strong Hydrogen-Bonded Cluster Ions Y-(HF) n (Y=F, O2) Using Atmospheric Pressure Corona Discharge Ionization Mass Spectrometry Combined with a HF Generator.

    Science.gov (United States)

    Sakamoto, Kenya; Sekimoto, Kanako; Takayama, Mitsuo

    2017-01-01

    Hydrogen fluoride (HF) was produced by a homemade HF generator in order to investigate the properties of strong hydrogen-bonded clusters such as (HF) n . The HF molecules were ionized in the form of complex ions associated with the negative core ions Y - produced by atmospheric pressure corona discharge ionization (APCDI). The use of APCDI in combination with the homemade HF generator led to the formation of negative-ion HF clusters Y - (HF) n (Y=F, O 2 ), where larger clusters with n ≥4 were not detected. The mechanisms for the formation of the HF, F - (HF) n , and O 2 - (HF) n species were discussed from the standpoints of the HF generator and APCDI MS. By performing energy-resolved collision-induced dissociation (CID) experiments on the cluster ions F - (HF) n ( n =1-3), the energies for the loss of HF from F - (HF) 3 , F - (HF) 2 , and F - (HF) were evaluated to be 1 eV or lower, 1 eV or higher, and 2 eV, respectively, on the basis of their center-of-mass energy ( E CM ). These E CM values were consistent with the values of 0.995, 1.308, and 2.048 eV, respectively, obtained by ab initio calculations. The stability of [O 2 (HF) n ] - ( n =1-4) was discussed on the basis of the bond lengths of O 2 H-F - (HF) n and O 2 - H-F(HF) n obtained by ab initio calculations. The calculations indicated that [O 2 (HF) 4 ] - separated into O 2 H and F - (HF) 3 .

  5. Cluster plasma and its dispersion relation

    International Nuclear Information System (INIS)

    Tajima, T.; Downer, M.C.; Kishimoto, Y.

    1998-01-01

    It is shown that unlike a gas plasma or an electron plasma in a metal, an ionized cluster material (open-quotes cluster plasmaclose quotes) permits propagation below the plasma cut-off of electromagnetic (EM) waves whose phase velocity is close to but below the speed of light. Its unique properties allow a variety of applications, including direct acceleration of particles with its EM fields and the phase matching of waves of high harmonic generation (HHG)

  6. A novel cluster of Mycobacterium abscessus complex revealed by matrix-assisted laser desorption ionization-time-of-flight mass spectrometry (MALDI-TOF MS).

    Science.gov (United States)

    Suzuki, Hiromichi; Yoshida, Shiomi; Yoshida, Atsushi; Okuzumi, Katsuko; Fukusima, Atsuhito; Hishinuma, Akira

    2015-12-01

    Mycobacterium abscessus complex is a rapidly growing mycobacterium consisting of 3 subspecies, M. abscessus, Mycobacterium massiliense, and Mycobacterium bolletii. However, rapid and accurate species identification is difficult. We first evaluated a suitable protocol of matrix-assisted laser desorption ionization-time-of-flight mass spectrometry (MALDI-TOF MS) for distinguishing these subspecies. Then, we studied spectral signals by MALDI-TOF MS in 59 M. abscessus, 42 M. massiliense, and 2 M. bolletii. Among several specific spectral signals, 4 signals clearly differentiate M. massiliense from the other 2 subspecies, M. abscessus and M. bolletii. Moreover, 6 of the 42 M. massiliense isolates showed a spectral pattern similar to M. abscessus. These isolates correspond to the distinctive class of M. massiliense (cluster D) which is closer to M. abscessus by the previous variable number tandem repeat analysis. These results indicate that MALDI-TOF MS is not only useful for the identification of 3 subspecies of M. abscessus complex but also capable of distinguishing clusters of M. massiliense. Copyright © 2015 Elsevier Inc. All rights reserved.

  7. THE ESCAPE FRACTION OF IONIZING RADIATION FROM GALAXIES

    International Nuclear Information System (INIS)

    Benson, Andrew; Venkatesan, Aparna; Shull, J. Michael

    2013-01-01

    The escape of ionizing radiation from galaxies plays a critical role in the evolution of gas in galaxies, and the heating and ionization history of the intergalactic medium. We present semi-analytic calculations of the escape fraction of ionizing radiation for both hydrogen and helium from galaxies ranging from primordial systems to disk-type galaxies that are not heavily dust-obscured. We consider variations in the galaxy density profile, source type, location, and spectrum, and gas overdensity/distribution factors. For sufficiently hard first-light sources, the helium ionization fronts closely track or advance beyond that of hydrogen. Key new results in this work include calculations of the escape fractions for He I and He II ionizing radiation, and the impact of partial ionization from X-rays from early active galactic nuclei or stellar clusters on the escape fractions from galaxy halos. When factoring in frequency-dependent effects, we find that X-rays play an important role in boosting the escape fractions for both hydrogen and helium, but especially for He II. We briefly discuss the implications of these results for recent observations of the He II reionization epoch at low redshifts, as well as the UV data and emission-line signatures from early galaxies anticipated from future satellite missions.

  8. Hydrocarbon analysis using desorption atmospheric pressure chemical ionization

    KAUST Repository

    Jjunju, Fred Paul Mark; Badu-Tawiah, Abraham K.; Li, Anyin; Soparawalla, Santosh; Roqan, Iman S.; Cooks, Robert Graham

    2013-01-01

    Characterization of the various petroleum constituents (hydronaphthalenes, thiophenes, alkyl substituted benzenes, pyridines, fluorenes, and polycyclic aromatic hydrocarbons) was achieved under ambient conditions without sample preparation by desorption atmospheric pressure chemical ionization (DAPCI). Conditions were chosen for the DAPCI experiments to control whether ionization was by proton or electron transfer. The protonated molecule [M+H]+ and the hydride abstracted [MH]+ form were observed when using an inert gas, typically nitrogen, to direct a lightly ionized plasma generated by corona discharge onto the sample surface in air. The abundant water cluster ions generated in this experiment react with condensed-phase functionalized hydrocarbon model compounds and their mixtures at or near the sample surface. On the other hand, when naphthalene was doped into the DAPCI gas stream, its radical cation served as a charge exchange reagent, yielding molecular radical cations (M+) of the hydrocarbons. This mode of sample ionization provided mass spectra with better signal/noise ratios and without unwanted side-products. It also extended the applicability of DAPCI to petroleum constituents which could not be analyzed through proton transfer (e.g., higher molecular PAHs such as chrysene). The thermochemistry governing the individual ionization processes is discussed and a desorption/ionization mechanism is inferred. © 2012 Elsevier B.V.

  9. On the SIMS Ionization Probability of Organic Molecules.

    Science.gov (United States)

    Popczun, Nicholas J; Breuer, Lars; Wucher, Andreas; Winograd, Nicholas

    2017-06-01

    The prospect of improved secondary ion yields for secondary ion mass spectrometry (SIMS) experiments drives innovation of new primary ion sources, instrumentation, and post-ionization techniques. The largest factor affecting secondary ion efficiency is believed to be the poor ionization probability (α + ) of sputtered material, a value rarely measured directly, but estimated to be in some cases as low as 10 -5 . Our lab has developed a method for the direct determination of α + in a SIMS experiment using laser post-ionization (LPI) to detect neutral molecular species in the sputtered plume for an organic compound. Here, we apply this method to coronene (C 24 H 12 ), a polyaromatic hydrocarbon that exhibits strong molecular signal during gas-phase photoionization. A two-dimensional spatial distribution of sputtered neutral molecules is measured and presented. It is shown that the ionization probability of molecular coronene desorbed from a clean film under bombardment with 40 keV C 60 cluster projectiles is of the order of 10 -3 , with some remaining uncertainty arising from laser-induced fragmentation and possible differences in the emission velocity distributions of neutral and ionized molecules. In general, this work establishes a method to estimate the ionization efficiency of molecular species sputtered during a single bombardment event. Graphical Abstract GRAPHICAL ABSTRACT TEXT HERE] -->.

  10. THE ESCAPE FRACTION OF IONIZING RADIATION FROM GALAXIES

    Energy Technology Data Exchange (ETDEWEB)

    Benson, Andrew [Carnegie Observatories, 813 Santa Barbara Street, Pasadena, CA 91101 (United States); Venkatesan, Aparna [Department of Physics and Astronomy, University of San Francisco, San Francisco, CA 94117 (United States); Shull, J. Michael, E-mail: abenson@obs.carnegiescience.edu, E-mail: avenkatesan@usfca.edu, E-mail: michael.shull@colorado.edu [CASA, Department of Astrophysical and Planetary Sciences, University of Colorado, Boulder, CO 80309 (United States)

    2013-06-10

    The escape of ionizing radiation from galaxies plays a critical role in the evolution of gas in galaxies, and the heating and ionization history of the intergalactic medium. We present semi-analytic calculations of the escape fraction of ionizing radiation for both hydrogen and helium from galaxies ranging from primordial systems to disk-type galaxies that are not heavily dust-obscured. We consider variations in the galaxy density profile, source type, location, and spectrum, and gas overdensity/distribution factors. For sufficiently hard first-light sources, the helium ionization fronts closely track or advance beyond that of hydrogen. Key new results in this work include calculations of the escape fractions for He I and He II ionizing radiation, and the impact of partial ionization from X-rays from early active galactic nuclei or stellar clusters on the escape fractions from galaxy halos. When factoring in frequency-dependent effects, we find that X-rays play an important role in boosting the escape fractions for both hydrogen and helium, but especially for He II. We briefly discuss the implications of these results for recent observations of the He II reionization epoch at low redshifts, as well as the UV data and emission-line signatures from early galaxies anticipated from future satellite missions.

  11. Hydrocarbon analysis using desorption atmospheric pressure chemical ionization

    KAUST Repository

    Jjunju, Fred Paul Mark

    2013-07-01

    Characterization of the various petroleum constituents (hydronaphthalenes, thiophenes, alkyl substituted benzenes, pyridines, fluorenes, and polycyclic aromatic hydrocarbons) was achieved under ambient conditions without sample preparation by desorption atmospheric pressure chemical ionization (DAPCI). Conditions were chosen for the DAPCI experiments to control whether ionization was by proton or electron transfer. The protonated molecule [M+H]+ and the hydride abstracted [MH]+ form were observed when using an inert gas, typically nitrogen, to direct a lightly ionized plasma generated by corona discharge onto the sample surface in air. The abundant water cluster ions generated in this experiment react with condensed-phase functionalized hydrocarbon model compounds and their mixtures at or near the sample surface. On the other hand, when naphthalene was doped into the DAPCI gas stream, its radical cation served as a charge exchange reagent, yielding molecular radical cations (M+) of the hydrocarbons. This mode of sample ionization provided mass spectra with better signal/noise ratios and without unwanted side-products. It also extended the applicability of DAPCI to petroleum constituents which could not be analyzed through proton transfer (e.g., higher molecular PAHs such as chrysene). The thermochemistry governing the individual ionization processes is discussed and a desorption/ionization mechanism is inferred. © 2012 Elsevier B.V.

  12. A theoretical investigation of the collective acceleration of cluster ions with accelerated potential waves

    International Nuclear Information System (INIS)

    Suzuki, Hiroshi; Enjoji, Hiroshi; Kawaguchi, Motoichi; Noritake, Toshiya

    1984-01-01

    A theoretical treatment of the acceleration of cluster ions for additional heating of fusion plasma using the trapping effect in an accelerated potential wave is described. The conceptual design of the accelerator is the same as that by Enjoji, and the potential wave used is sinusoidal. For simplicity, collisions among cluster ions and the resulting breakups are neglected. The masses of the cluster ions are specified to range from 100 m sub(D) to 1000 m sub(D) (m sub(D): mass of a deuterium atom). Theoretical treatment is carried out only for the injection velocity which coincides with the phase velocity of the applied wave at the entrance of the accelerator. An equation describing the rate for successful acceleration of ions with a certain mass is deduced for the continuous injection of cluster ions. Computation for a typical mass distribution shows that more than 70% of the injected particles are effectively accelerated. (author)

  13. Delayed repair of radiation induced clustered DNA damage: Friend or foe?

    International Nuclear Information System (INIS)

    Eccles, Laura J.; O'Neill, Peter; Lomax, Martine E.

    2011-01-01

    A signature of ionizing radiation exposure is the induction of DNA clustered damaged sites, defined as two or more lesions within one to two helical turns of DNA by passage of a single radiation track. Clustered damage is made up of double strand breaks (DSB) with associated base lesions or abasic (AP) sites, and non-DSB clusters comprised of base lesions, AP sites and single strand breaks. This review will concentrate on the experimental findings of the processing of non-DSB clustered damaged sites. It has been shown that non-DSB clustered damaged sites compromise the base excision repair pathway leading to the lifetime extension of the lesions within the cluster, compared to isolated lesions, thus the likelihood that the lesions persist to replication and induce mutation is increased. In addition certain non-DSB clustered damaged sites are processed within the cell to form additional DSB. The use of E. coli to demonstrate that clustering of DNA lesions is the major cause of the detrimental consequences of ionizing radiation is also discussed. The delayed repair of non-DSB clustered damaged sites in humans can be seen as a 'friend', leading to cell killing in tumour cells or as a 'foe', resulting in the formation of mutations and genetic instability in normal tissue.

  14. Approximate treatment of semicore states in GW calculations with application to Au clusters.

    Science.gov (United States)

    Xian, Jiawei; Baroni, Stefano; Umari, P

    2014-03-28

    We address the treatment of transition metal atoms in GW electronic-structure calculations within the plane-wave pseudo-potential formalism. The contributions of s and p semi-core electrons to the self-energy, which are essential to grant an acceptable accuracy, are dealt with using a recently proposed scheme whereby the exchange components are treated exactly at the G0W0 level, whereas a suitable approximation to the correlation components is devised. This scheme is benchmarked for small gold nano-clusters, resulting in ionization potentials, electron affinities, and density of states in very good agreement with those obtained from calculations where s and p semicore states are treated as valence orbitals, and allowing us to apply this same scheme to clusters of intermediate size, Au20 and Au32, that would be otherwise very difficult to deal with.

  15. Approximate treatment of semicore states in GW calculations with application to Au clusters

    Energy Technology Data Exchange (ETDEWEB)

    Xian, Jiawei [SISSA – Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, I-34136 Trieste (Italy); Baroni, Stefano [SISSA – Scuola Internazionale Superiore di Studi Avanzati, Via Bonomea 265, I-34136 Trieste (Italy); CNR-IOM Democritos, Theory-Elettra group, Trieste (Italy); Umari, P., E-mail: paolo.umari@unipd.it [CNR-IOM Democritos, Theory-Elettra group, Trieste (Italy); Dipartimento di Fisica e Astronomia, Università di Padova, Via Marzolo 8, I-35131 Padova (Italy)

    2014-03-28

    We address the treatment of transition metal atoms in GW electronic-structure calculations within the plane-wave pseudo-potential formalism. The contributions of s and p semi-core electrons to the self-energy, which are essential to grant an acceptable accuracy, are dealt with using a recently proposed scheme whereby the exchange components are treated exactly at the G{sub 0}W{sub 0} level, whereas a suitable approximation to the correlation components is devised. This scheme is benchmarked for small gold nano-clusters, resulting in ionization potentials, electron affinities, and density of states in very good agreement with those obtained from calculations where s and p semicore states are treated as valence orbitals, and allowing us to apply this same scheme to clusters of intermediate size, Au{sub 20} and Au{sub 32}, that would be otherwise very difficult to deal with.

  16. Approximate treatment of semicore states in GW calculations with application to Au clusters

    International Nuclear Information System (INIS)

    Xian, Jiawei; Baroni, Stefano; Umari, P.

    2014-01-01

    We address the treatment of transition metal atoms in GW electronic-structure calculations within the plane-wave pseudo-potential formalism. The contributions of s and p semi-core electrons to the self-energy, which are essential to grant an acceptable accuracy, are dealt with using a recently proposed scheme whereby the exchange components are treated exactly at the G 0 W 0 level, whereas a suitable approximation to the correlation components is devised. This scheme is benchmarked for small gold nano-clusters, resulting in ionization potentials, electron affinities, and density of states in very good agreement with those obtained from calculations where s and p semicore states are treated as valence orbitals, and allowing us to apply this same scheme to clusters of intermediate size, Au 20 and Au 32 , that would be otherwise very difficult to deal with

  17. Push-and-stick mechanism for charged and excited small cluster emission under ion bombardment

    International Nuclear Information System (INIS)

    Bitensky, I.S.; Parilis, E.S.; Wojciechowski, I.A.

    1992-01-01

    The mechanism for the formation, excitation and ionization of small clusters emitted under ion bombardment is discussed. It is shown that the increased degree of ionization for the transition metal dimers, trimers and tetramers can be explained by the existence of an additional effective channel for their formation, namely the associative ionization process. A simple estimate shows that the sticking together of a fast cascade atom and the pushed out surface atom is 30-40 times more effective for dimer formation, than the recombination of two fast atoms. This push-and-stick mechanism of cluster formation could also be effective for the formation of trimers and tetramers. (orig.)

  18. Impurities good and bad: Doped cluster nanoplasmas in intense ...

    Indian Academy of Sciences (India)

    are small enough to ensure that atomic and molecular effects do not lose their relevance. This combination of ... that CS2, being itself a highly condensing material, can produce large clusters of its own. Consequently, when ..... In contrast, when a CS2 cluster is doped with a dopant (argon) that has higher ionization energy ...

  19. Ionization from short-range potential under action of electromagnetic field of complex configuration

    CERN Document Server

    Rodionov, V N; Kravtsova, G A

    2002-01-01

    The transcendental equation for the complex energy is obtained on the basis of the exactly solvable 3D model of the short-acting potential and the Green time function in the intensive electromagnetic field, constituting the combination of the constant magnetic field and the circular-polarization wave field. The electron quasistationary states parameters in the delta-potential with an account of the action of the intensive external field of complex configuration are calculated. The problem on the possibility of stabilizing the bound states decay of the spinor and scalar particles through the intensive magnetic field is clarified. It is established that the obtained results regime the reexamination of the accepted notion on the stabilizing role of the strong magnetic field by the atoms ionization

  20. Benchmark study of ionization potentials and electron affinities of armchair single-walled carbon nanotubes using density functional theory

    Science.gov (United States)

    Zhou, Bin; Hu, Zhubin; Jiang, Yanrong; He, Xiao; Sun, Zhenrong; Sun, Haitao

    2018-05-01

    The intrinsic parameters of carbon nanotubes (CNTs) such as ionization potential (IP) and electron affinity (EA) are closely related to their unique properties and associated applications. In this work, we demonstrated the success of optimal tuning method based on range-separated (RS) density functionals for both accurate and efficient prediction of vertical IPs and electron affinities (EAs) of a series of armchair single-walled carbon nanotubes C20n H20 (n  =  2–6) compared to the high-level IP/EA equation-of-motion coupled-cluster method with single and double substitutions (IP/EA-EOM-CCSD). Notably, the resulting frontier orbital energies (–ε HOMO and –ε LUMO) from the tuning method exhibit an excellent approximation to the corresponding IPs and EAs, that significantly outperform other conventional density functionals. In addition, it is suggested that the RS density functionals that possess both a fixed amount of exact exchange in the short-range and a correct long-range asymptotic behavior are suitable for calculating electronic structures of finite-sized CNTs. Next the performance of density functionals for description of various molecular properties such as chemical potential, hardness and electrophilicity are assessed as a function of tube length. Thanks to the efficiency and accuracy of this tuning method, the related behaviors of much longer armchair single-walled CNTs until C200H20 were studied. Lastly, the present work is proved to provide an efficient theoretical tool for future materials design and reliable characterization of other interesting properties of CNT-based systems.

  1. Modeling of Plutonium Ionization Probabilities for Use in Nuclear Forensic Analysis by Resonance Ionization Mass Spectrometry

    Science.gov (United States)

    2016-12-01

    masses collide, they form a supercritical mass . Criticality refers to the neutron population within the system. A critical system is one that can...Spectrometry, no. 242, pp. 161–168, 2005. [9] S. Raeder, “Trace analysis of actinides in the environment by means of resonance ionization mass ...first ionization potential of actinide elements by resonance ionization mass spectrometry.” Spectrochimica Acta part B: Atomic Spectroscopy. vol. 52

  2. Theoretical studies on the catalytic oxidation of carbon monoxide on nickel clusters

    Energy Technology Data Exchange (ETDEWEB)

    Srivastava, A.K.; Kojima, I.; Miyazaki, E.

    1986-01-01

    Complete neglect of differential overlap (CNDO) molecular orbital calculations using the method of Anno and Sakai for the evaluation of the valence orbital ionization potential (VOIP) were performed with the aim of studying the oxidation of carbon monoxide on nickel clusters. A cluster surface was assumed to be preadsorbed with oxygen and the variation of various bond energies with the approach of a carbon monoxide molecule was studied for different models. Various possibilities for the reaction path are discussed in the light of the theoretical findings and it is suggested that at a low coverage of oxygen the reaction may follow a Langmuir-Hinshelwood path, whereas at a high coverage, an Eley-Rideal path might be more probable. 55 references, 13 figures.

  3. Fast Atom Ionization in Strong Electromagnetic Radiation

    Science.gov (United States)

    Apostol, M.

    2018-05-01

    The Goeppert-Mayer and Kramers-Henneberger transformations are examined for bound charges placed in electromagnetic radiation in the non-relativistic approximation. The consistent inclusion of the interaction with the radiation field provides the time evolution of the wavefunction with both structural interaction (which ensures the bound state) and electromagnetic interaction. It is shown that in a short time after switching on the high-intensity radiation the bound charges are set free. In these conditions, a statistical criterion is used to estimate the rate of atom ionization. The results correspond to a sudden application of the electromagnetic interaction, in contrast with the well-known ionization probability obtained by quasi-classical tunneling through classically unavailable non-stationary states, or other equivalent methods, where the interaction is introduced adiabatically. For low-intensity radiation the charges oscillate and emit higher-order harmonics, the charge configuration is re-arranged and the process is resumed. Tunneling ionization may appear in these circumstances. Extension of the approach to other applications involving radiation-induced charge emission from bound states is discussed, like ionization of molecules, atomic clusters or proton emission from atomic nuclei. Also, results for a static electric field are included.

  4. Radiation pressure in super star cluster formation

    Science.gov (United States)

    Tsang, Benny T.-H.; Milosavljević, Miloš

    2018-05-01

    The physics of star formation at its extreme, in the nuclei of the densest and the most massive star clusters in the universe—potential massive black hole nurseries—has for decades eluded scrutiny. Spectroscopy of these systems has been scarce, whereas theoretical arguments suggest that radiation pressure on dust grains somehow inhibits star formation. Here, we harness an accelerated Monte Carlo radiation transport scheme to report a radiation hydrodynamical simulation of super star cluster formation in turbulent clouds. We find that radiation pressure reduces the global star formation efficiency by 30-35%, and the star formation rate by 15-50%, both relative to a radiation-free control run. Overall, radiation pressure does not terminate the gas supply for star formation and the final stellar mass of the most massive cluster is ˜1.3 × 106 M⊙. The limited impact as compared to in idealized theoretical models is attributed to a radiation-matter anti-correlation in the supersonically turbulent, gravitationally collapsing medium. In isolated regions outside massive clusters, where the gas distribution is less disturbed, radiation pressure is more effective in limiting star formation. The resulting stellar density at the cluster core is ≥108 M⊙ pc-3, with stellar velocity dispersion ≳ 70 km s-1. We conclude that the super star cluster nucleus is propitious to the formation of very massive stars via dynamical core collapse and stellar merging. We speculate that the very massive star may avoid the claimed catastrophic mass loss by continuing to accrete dense gas condensing from a gravitationally-confined ionized phase.

  5. Assessment of structures and stabilities of defect clusters and surface energies predicted by nine interatomic potentials for UO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Taller, Stephen A. [School of Nuclear Engineering, Purdue University, West Lafayette, IN 47907 (United States); Bai, Xian-Ming, E-mail: xianming.bai@inl.gov [Fuels Modeling and Simulation Department, Idaho National Laboratory, Idaho Falls, ID 83415 (United States)

    2013-11-15

    The irradiation in nuclear reactors creates many point defects and defect clusters in uranium dioxide (UO{sub 2}) and their evolution severely degrades the thermal and mechanical properties of the nuclear fuels. Previously many empirical interatomic potentials have been developed for modeling defect production and evolution in UO{sub 2}. However, the properties of defect clusters and extended defects are usually not fitted into these potentials. In this work nine interatomic potentials for UO{sub 2} are examined by using molecular statics and molecular dynamics to assess their applicability in predicting the properties of various types of defect clusters in UO{sub 2}. The binding energies and structures for these defect clusters have been evaluated for each potential. In addition, the surface energies of voids of different radii and (1 1 0) flat surfaces predicted by these potentials are also evaluated. It is found that both good agreement and significant discrepancies exist for these potentials in predicting these properties. For oxygen interstitial clusters, these potentials predict significantly different defect cluster structures and stabilities; For defect clusters consisting of both uranium and oxygen defects, the prediction is in better agreement; The surface energies predicted by these potentials have significant discrepancies, and some of them are much higher than the experimentally measured values. The results from this work can provide insight on interpreting the outcome of atomistic modeling of defect production using these potentials and may provide guidelines for choosing appropriate potential models to study problems of interest in UO{sub 2}.

  6. Delayed repair of radiation induced clustered DNA damage: Friend or foe?

    Science.gov (United States)

    Eccles, Laura J.; O’Neill, Peter; Lomax, Martine E.

    2011-01-01

    A signature of ionizing radiation exposure is the induction of DNA clustered damaged sites, defined as two or more lesions within one to two helical turns of DNA by passage of a single radiation track. Clustered damage is made up of double strand breaks (DSB) with associated base lesions or abasic (AP) sites, and non-DSB clusters comprised of base lesions, AP sites and single strand breaks. This review will concentrate on the experimental findings of the processing of non-DSB clustered damaged sites. It has been shown that non-DSB clustered damaged sites compromise the base excision repair pathway leading to the lifetime extension of the lesions within the cluster, compared to isolated lesions, thus the likelihood that the lesions persist to replication and induce mutation is increased. In addition certain non-DSB clustered damaged sites are processed within the cell to form additional DSB. The use of E. coli to demonstrate that clustering of DNA lesions is the major cause of the detrimental consequences of ionizing radiation is also discussed. The delayed repair of non-DSB clustered damaged sites in humans can be seen as a “friend”, leading to cell killing in tumour cells or as a “foe”, resulting in the formation of mutations and genetic instability in normal tissue. PMID:21130102

  7. Ionizing radiation processing and its potential in advancing biorefining and nanocellulose composite materials manufacturing.

    Science.gov (United States)

    Postek, Michael T; Poster, Dianne L; Vládar, András E; Driscoll, Mark S; LaVerne, Jay A; Tsinas, Zois; Al-Sheikhly, Mohamad I

    2018-02-01

    Nanocellulose is a high value material that has gained increasing attention because of its high strength, stiffness, unique photonic and piezoelectric properties, high stability and uniform structure. Through utilization of a biorefinery concept, nanocellulose can be produced in large volumes from wood at relatively low cost via ionizing radiation processing. Ionizing radiation causes significant break down of the polysaccharide and leads to the production of potentially useful gaseous products such as H 2 and CO. The application of radiation processing to the production of nanocellulose from woody and non-wood sources, such as field grasses, bio-refining byproducts, industrial pulp waste, and agricultural surplus materials remains an open field, ripe for innovation and application. Elucidating the mechanisms of the radiolytic decomposition of cellulose and the mass generation of nanocellulose by radiation processing is key to tapping into this source of nanocelluose for the growth of nanocellulostic-product development. More importantly, understanding the structural break-up of the cell walls as a function of radiation exposure is a key goal and only through careful, detailed characterization and dimensional metrology can this be achieved at the level of detail that is needed to further the growth of large scale radiation processing of plant materials. This work is resulting from strong collaborations between NIST and its academic partners who are pursuing the unique demonstration of applied ionizing radiation processing to plant materials as well as the development of manufacturing metrology for novel nanomaterials.

  8. Ionizing radiation processing and its potential in advancing biorefining and nanocellulose composite materials manufacturing

    Science.gov (United States)

    Postek, Michael T.; Poster, Dianne L.; Vládar, András E.; Driscoll, Mark S.; LaVerne, Jay A.; Tsinas, Zois; Al-Sheikhly, Mohamad I.

    2018-02-01

    Nanocellulose is a high value material that has gained increasing attention because of its high strength, stiffness, unique photonic and piezoelectric properties, high stability and uniform structure. Through utilization of a biorefinery concept, nanocellulose can be produced in large volumes from wood at relatively low cost via ionizing radiation processing. Ionizing radiation causes significant break down of the polysaccharide and leads to the production of potentially useful gaseous products such as H2 and CO. The application of radiation processing to the production of nanocellulose from woody and non-wood sources, such as field grasses, bio-refining by-products, industrial pulp waste, and agricultural surplus materials remains an open field, ripe for innovation and application. Elucidating the mechanisms of the radiolytic decomposition of cellulose and the mass generation of nanocellulose by radiation processing is key to tapping into this source of nanocelluose for the growth of nanocellulostic-product development. More importantly, understanding the structural break-up of the cell walls as a function of radiation exposure is a key goal and only through careful, detailed characterization and dimensional metrology can this be achieved at the level of detail that is needed to further the growth of large scale radiation processing of plant materials. This work is resulting from strong collaborations between NIST and its academic partners who are pursuing the unique demonstration of applied ionizing radiation processing to plant materials as well as the development of manufacturing metrology for novel nanomaterials.

  9. Ionization equilibrium in dense plasmas

    International Nuclear Information System (INIS)

    Ying, R.

    1987-01-01

    The average degree of ionization for a strongly coupled plasma is investigated and calculated. Two widely used approaches: the Saha equation method and the Thomas-Fermi (TF) statistical atomic model are adopted to determine the degree of ionization. Both methods are modified in a number of ways to include the strong-coupling effect in the plasma. In the Saha equation approach, the strong-coupling effects are introduced through: (i) a replacement of the Coulomb potential by a screened Debye potential; (ii) adoption of the Planck-Larkin partition function; (iii) description of the electron component by Fermi-Dirac statistics. The calculated degree of ionization exceeds that obtained from the original Saha equation, exhibits a minimum as a function of the density and shows an abrupt phase transition from weakly ionized to a fully ionized state. The zero-temperature TF model for compressed ions and the finite-temperature TF model for ions are investigated for the first time. In order to take into account the strong-coupling effect in a systematic way, a strong-coupling TF model is set up. Favorable results with the relatively simple approximations indicate that the newly established strong-coupling TF model is a more systematic and physically consistent approach

  10. Near-infrared photometric study of open star cluster IC 1805

    International Nuclear Information System (INIS)

    Sagar, R.; Yu, Q.Z.

    1990-01-01

    The JHK magnitudes of 29 stars in the region of open star cluster IC 1805 were measured. These, and the existing infrared and optical observations, indicate a normal interstellar extinction law in the direction of the cluster. Further, most of the early-type stars have near-infrared fluxes as expected from their spectral types. Patchy distribution of ionized gas and dust appears to be the cause of nonuniform extinction across the cluster face. 36 refs

  11. Big Fish in Small Ponds: massive stars in the low-mass clusters of M83

    Energy Technology Data Exchange (ETDEWEB)

    Andrews, J. E.; Calzetti, D.; McElwee, Sean [Department of Astronomy, University of Massachusetts, Amherst, MA 01003 (United States); Chandar, R. [Department of Physics and Astronomy, University of Toledo, Toledo, OH 43606 (United States); Elmegreen, B. G. [IBM T. J. Watson Research Center, Yorktown Heights, NY 10598 (United States); Kennicutt, R. C. [Institute of Astronomy, University of Cambridge, Madingley Road, Cambridge CB3 0HA (United Kingdom); Kim, Hwihyun [School of Earth and Space Exploration, Arizona State University, Tempe, AZ 85287-1404 (United States); Krumholz, Mark R. [Department of Astronomy and Astrophysics, University of California, 1156 High Street, Santa Cruz, CA 95064 (United States); Lee, J. C.; Whitmore, B. [Space Telescope Science Institute, 3700 San Martin Drive, Baltimore, MD 21218 (United States); O' Connell, R. W., E-mail: jandrews@astro.umass.edu, E-mail: callzetti@astro.umass.edu [Department of Astronomy, University of Virginia, P.O. Box 400325, Charlottesville, VA 22904-4325 (United States)

    2014-09-20

    We have used multi-wavelength Hubble Space Telescope WFC3 data of the starbursting spiral galaxy M83 in order to measure variations in the upper end of the stellar initial mass function (uIMF) using the production rate of ionizing photons in unresolved clusters with ages ≤ 8 Myr. As in earlier papers on M51 and NGC 4214, the uIMF in M83 is consistent with a universal IMF, and stochastic sampling of the stellar populations in the ∼<10{sup 3} M {sub ☉} clusters are responsible for any deviations in this universality. The ensemble cluster population, as well as individual clusters, also imply that the most massive star in a cluster does not depend on the cluster mass. In fact, we have found that these small clusters seem to have an over-abundance of ionizing photons when compared to an expected universal or truncated IMF. This also suggests that the presence of massive stars in these clusters does not affect the star formation in a destructive way.

  12. Electron-Impact Ionization and Dissociative Ionization of Biomolecules

    Science.gov (United States)

    Huo, Winifred M.; Chaban, Galina M.; Dateo, Christopher E.

    2006-01-01

    It is well recognized that secondary electrons play an important role in radiation damage to humans. Particularly important is the damage of DNA by electrons, potentially leading to mutagenesis. Molecular-level study of electron interaction with DNA provides information on the damage pathways and dominant mechanisms. Our study of electron-impact ionization of DNA fragments uses the improved binary-encounter dipole model and covers DNA bases, sugar phosphate backbone, and nucleotides. An additivity principle is observed. For example, the sum of the ionization cross sections of the separate deoxyribose and phosphate fragments is in close agreement with the C3(sup prime)- and C5 (sup prime)-deoxyribose-phospate cross sections, differing by less than 5%. Investigation of tandem double lesion initiated by electron-impact dissociative ionization of guanine, followed by proton reaction with the cytosine in the Watson-Crick pair, is currently being studied to see if tandem double lesion can be initiated by electron impact. Up to now only OH-induced tandem double lesion has been studied.

  13. Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references.

    Science.gov (United States)

    Kuś, Tomasz; Krylov, Anna I

    2011-08-28

    The charge-stabilization method is applied to double ionization potential equation-of-motion (EOM-DIP) calculations to stabilize unstable dianion reference functions. The auto-ionizing character of the dianionic reference states spoils the numeric performance of EOM-DIP limiting applications of this method. We demonstrate that reliable excitation energies can be computed by EOM-DIP using a stabilized resonance wave function instead of the lowest energy solution corresponding to the neutral + free electron(s) state of the system. The details of charge-stabilization procedure are discussed and illustrated by examples. The choice of optimal stabilizing Coulomb potential, which is strong enough to stabilize the dianion reference, yet, minimally perturbs the target states of the neutral, is the crux of the approach. Two algorithms of choosing optimal parameters of the stabilization potential are presented. One is based on the orbital energies, and another--on the basis set dependence of the total Hartree-Fock energy of the reference. Our benchmark calculations of the singlet-triplet energy gaps in several diradicals show a remarkable improvement of the EOM-DIP accuracy in problematic cases. Overall, the excitation energies in diradicals computed using the stabilized EOM-DIP are within 0.2 eV from the reference EOM spin-flip values. © 2011 American Institute of Physics

  14. Measurement of the first ionization potential of lawrencium (element 103)

    CERN Document Server

    Sato, T K; Borschevsky, A; Stora, T; Sato, N; Kaneya, Y; Tsukada, K; Düllmann, Ch E; Eberhardt, K; Eliav, E; Ichikawa, S; Kaldor, U; Kratz, J V; Miyashita, S; Nagame, Y; Ooe, K; Osa, A; Renisch, D; Runke, J; Schädel, M; Thörle-Pospiech, P; Toyoshima, A; Trautmann, N

    2015-01-01

    The chemical properties of an element are primarily governed by the configuration of electrons in the valence shell. Relativistic effects influence the electronic structure of heavy elements in the sixth row of the periodic table, and these effects increase dramatically in the seventh row—including the actinides—even affecting ground-state configurations. Atomic s and p1/2 orbitals are stabilized by relativistic effects, whereas p3/2, d and f orbitals are destabilized, so that ground-state configurations of heavy elements may differ from those of lighter elements in the same group. The first ionization potential (IP1) is a measure of the energy required to remove one valence electron from a neutral atom, and is an atomic property that reflects the outermost electronic configuration. Precise and accurate experimental determination of IP1 gives information on the binding energy of valence electrons, and also, therefore, on the degree of relativistic stabilization. However, such measurements are hampered by ...

  15. A neural-network potential through charge equilibration for WS2: From clusters to sheets

    Science.gov (United States)

    Hafizi, Roohollah; Ghasemi, S. Alireza; Hashemifar, S. Javad; Akbarzadeh, Hadi

    2017-12-01

    In the present work, we use a machine learning method to construct a high-dimensional potential for tungsten disulfide using a charge equilibration neural-network technique. A training set of stoichiometric WS2 clusters is prepared in the framework of density functional theory. After training the neural-network potential, the reliability and transferability of the potential are verified by performing a crystal structure search on bulk phases of WS2 and by plotting energy-area curves of two different monolayers. Then, we use the potential to investigate various triangular nano-clusters and nanotubes of WS2. In the case of nano-structures, we argue that 2H atomic configurations with sulfur rich edges are thermodynamically more stable than the other investigated configurations. We also studied a number of WS2 nanotubes which revealed that 1T tubes with armchair chirality exhibit lower bending stiffness.

  16. Control of clustered action potential firing in a mathematical model of entorhinal cortex stellate cells.

    Science.gov (United States)

    Tait, Luke; Wedgwood, Kyle; Tsaneva-Atanasova, Krasimira; Brown, Jon T; Goodfellow, Marc

    2018-07-14

    The entorhinal cortex is a crucial component of our memory and spatial navigation systems and is one of the first areas to be affected in dementias featuring tau pathology, such as Alzheimer's disease and frontotemporal dementia. Electrophysiological recordings from principle cells of medial entorhinal cortex (layer II stellate cells, mEC-SCs) demonstrate a number of key identifying properties including subthreshold oscillations in the theta (4-12 Hz) range and clustered action potential firing. These single cell properties are correlated with network activity such as grid firing and coupling between theta and gamma rhythms, suggesting they are important for spatial memory. As such, experimental models of dementia have revealed disruption of organised dorsoventral gradients in clustered action potential firing. To better understand the mechanisms underpinning these different dynamics, we study a conductance based model of mEC-SCs. We demonstrate that the model, driven by extrinsic noise, can capture quantitative differences in clustered action potential firing patterns recorded from experimental models of tau pathology and healthy animals. The differential equation formulation of our model allows us to perform numerical bifurcation analyses in order to uncover the dynamic mechanisms underlying these patterns. We show that clustered dynamics can be understood as subcritical Hopf/homoclinic bursting in a fast-slow system where the slow sub-system is governed by activation of the persistent sodium current and inactivation of the slow A-type potassium current. In the full system, we demonstrate that clustered firing arises via flip bifurcations as conductance parameters are varied. Our model analyses confirm the experimentally suggested hypothesis that the breakdown of clustered dynamics in disease occurs via increases in AHP conductance. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

  17. Ionization chamber

    International Nuclear Information System (INIS)

    1977-01-01

    An improved ionization chamber type X-ray detector comprises a heavy gas at high pressure disposed between an anode and a cathode. An open grid structure is placed next to the anode and is maintained at a voltage intermediate between the cathode and anode potentials. The electric field which is produced by positive ions drifting towards the cathode is thus shielded from the anode. Current measuring circuits connected to the anode are, therefore, responsive only to electron current flow within the chamber and the recovery time of the chamber is shortened. The grid structure also serves to shield the anode from electrical currents which might otherwise be induced by mechanical vibrations in the ionization chamber structure

  18. Practical calculation of amplitudes for electron-impact ionization

    International Nuclear Information System (INIS)

    McCurdy, C. William; Horner, Daniel A.; Rescigno, Thomas N.

    2001-01-01

    An integral expression that is formally valid only for short-range potentials is applied to the problem of calculating the amplitude for electron-impact ionization. It is found that this expression provides a practical and accurate path to the calculation of singly differential cross sections for electron-impact ionization. Calculations are presented for the Temkin-Poet and collinear models for ionization of hydrogen by electron impact. An extension of the finite-element approach using the discrete-variable representation, appropriate for potentials with discontinuous derivatives like the Temkin-Poet interaction, is also presented

  19. ACTION-SPACE CLUSTERING OF TIDAL STREAMS TO INFER THE GALACTIC POTENTIAL

    Energy Technology Data Exchange (ETDEWEB)

    Sanderson, Robyn E.; Helmi, Amina [Kapteyn Astronomical Institute, P.O. Box 800, 9700 AV Groningen (Netherlands); Hogg, David W., E-mail: robyn@astro.columbia.edu [Center for Cosmology and Particle Physics, Department of Physics, New York University, 4 Washington Place, New York, NY 10003 (United States)

    2015-03-10

    We present a new method for constraining the Milky Way halo gravitational potential by simultaneously fitting multiple tidal streams. This method requires three-dimensional positions and velocities for all stars to be fit, but does not require identification of any specific stream or determination of stream membership for any star. We exploit the principle that the action distribution of stream stars is most clustered when the potential used to calculate the actions is closest to the true potential. Clustering is quantified with the Kullback-Leibler Divergence (KLD), which also provides conditional uncertainties for our parameter estimates. We show, for toy Gaia-like data in a spherical isochrone potential, that maximizing the KLD of the action distribution relative to a smoother distribution recovers the input potential. The precision depends on the observational errors and number of streams; using K III giants as tracers, we measure the enclosed mass at the average radius of the sample stars accurate to 3% and precise to 20%-40%. Recovery of the scale radius is precise to 25%, biased 50% high by the small galactocentric distance range of stars in our mock sample (1-25 kpc, or about three scale radii, with mean 6.5 kpc). 20-25 streams with at least 100 stars each are required for a stable confidence interval. With radial velocities (RVs) to 100 kpc, all parameters are determined with ∼10% accuracy and 20% precision (1.3% accuracy for the enclosed mass), underlining the need to complete the RV catalog for faint halo stars observed by Gaia.

  20. THE BRIGHTEST YOUNG STAR CLUSTERS IN NGC 5253

    Energy Technology Data Exchange (ETDEWEB)

    Calzetti, D. [Department of Astronomy, University of Massachusetts—Amherst, Amherst, MA 01003 (United States); Johnson, K. E. [Department of Astronomy, University of Virginia, Charlottesville, VA (United States); Adamo, A. [Department of Astronomy, The Oskar Klein Centre, Stockholm University, Stockholm (Sweden); Gallagher III, J. S.; Ryon, J. E. [Department of Astronomy, University of Wisconsin–Madison, Madison, WI (United States); Andrews, J. E. [Department of Astronomy, University of Arizona, Tucson, AZ (United States); Smith, L. J. [European Space Agency/Space Telescope Science Institute, Baltimore, MD (United States); Clayton, G. C. [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA (United States); Lee, J. C.; Sabbi, E.; Ubeda, L.; Bright, S. N.; Whitmore, B. C.; Aloisi, A. [Space Telescope Science Institute, Baltimore, MD (United States); Kim, H. [Department of Astronomy, The University of Texas at Austin, Austin, TX (United States); Thilker, D. [Department of Physics and Astronomy, The Johns Hopkins University, Baltimore, MD (United States); Zackrisson, E. [Department of Physics and Astronomy, Uppsala University, Uppsala (Sweden); Kennicutt, R. C. [Institute of Astronomy, University of Cambridge, Cambridge (United Kingdom); Mink, S. E. de [Anton Pannekoek Institute for Astronomy, University of Amsterdam, Amsterdam (Netherlands); Chandar, R., E-mail: calzetti@astro.umass.edu [Department of Physics and Astronomy, University of Toledo, Toledo, OH (United States); and others

    2015-10-01

    The nearby dwarf starburst galaxy NGC 5253 hosts a number of young, massive star clusters, the two youngest of which are centrally concentrated and surrounded by thermal radio emission (the “radio nebula”). To investigate the role of these clusters in the starburst energetics, we combine new and archival Hubble Space Telescope images of NGC 5253 with wavelength coverage from 1500 Å to 1.9 μm in 13 filters. These include Hα, Pβ, and Pα, and the imaging from the Hubble Treasury Program LEGUS (Legacy Extragalactic UV Survey). The extraordinarily well-sampled spectral energy distributions enable modeling with unprecedented accuracy the ages, masses, and extinctions of the nine optically brightest clusters (M{sub V} < −8.8) and the two young radio nebula clusters. The clusters have ages ∼1–15 Myr and masses ∼1 × 10{sup 4}–2.5 × 10{sup 5} M{sub ⊙}. The clusters’ spatial location and ages indicate that star formation has become more concentrated toward the radio nebula over the last ∼15 Myr. The most massive cluster is in the radio nebula; with a mass ∼2.5 × 10{sup 5} M{sub ⊙} and an age ∼1 Myr, it is 2–4 times less massive and younger than previously estimated. It is within a dust cloud with A{sub V} ∼ 50 mag, and shows a clear near-IR excess, likely from hot dust. The second radio nebula cluster is also ∼1 Myr old, confirming the extreme youth of the starburst region. These two clusters account for about half of the ionizing photon rate in the radio nebula, and will eventually supply about 2/3 of the mechanical energy in present-day shocks. Additional sources are required to supply the remaining ionizing radiation, and may include very massive stars.

  1. Formation of aluminum films on silicon by ion beam deposition: a comparison with ionized cluster beam deposition

    International Nuclear Information System (INIS)

    Zuhr, R.A.; Haynes, T.E.; Galloway, M.D.; Tanaka, S.; Yamada, A.; Yamada, I.

    1991-01-01

    The direct ion beam deposition (IBD) technique has been used to study the formation of oriented aluminum films on single crystal silicon substrates. In the IBD process, thin film growth is accomplished by decelerating a magnetically analyzed ion beam to low energies (10-200 eV) for direct deposition onto the substrate under UHV conditions. The aluminum-on-silicon system is one which has been studied extensively by ionized cluster beam (ICB) deposition. This technique has produced intriguing results for aluminum, with oriented crystalline films being formed at room temperature in spite of the 25% mismatch in lattice constant between aluminum and silicon. In this work, we have studied the formation of such films by IBD, with emphasis on the effects of ion energy, substrate temperature, and surface cleanliness. Oriented films have been grown on Si(111) at temperatures from 40 to 300degC and with ion energies of 30-120 eV per ion. Completed films were analyzed by ion scattering, X-ray diffraction, scanning-electron microscopy, and optical microscopy. Results achieved for thin films grown by IBD are comparable to those for similar films grown by ICB deposition. (orig.)

  2. Ionization probes of molecular structure and chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, P.M. [State Univ. of New York, Stony Brook (United States)

    1993-12-01

    Various photoionization processes provide very sensitive probes for the detection and understanding of the spectra of molecules relevant to combustion processes. The detection of ionization can be selective by using resonant multiphoton ionization or by exploiting the fact that different molecules have different sets of ionization potentials. Therefore, the structure and dynamics of individual molecules can be studied even in a mixed sample. The authors are continuing to develop methods for the selective spectroscopic detection of molecules by ionization, and to use these methods for the study of some molecules of combustion interest.

  3. The structure and energetic of AlAsn (n = 1-15) clusters: A first-principles study

    International Nuclear Information System (INIS)

    Guo Ling

    2010-01-01

    Geometric structures of AlAs n (n = 1-15) clusters are reported. The binding energy, dissociation energy, stability of these clusters are studied with the three-parameter hybrid generalized gradient approximation (GGA) due to Becke-Lee-Yang-Parr (B3LYP). Ionization potentials, electron affinities, hardness, and static polarizabilities are calculated for the ground-state structures within the same method. The growth pattern for AlAs n (n = 6-15) clusters is Al-substituted pure As n+1 clusters and it keeps the similar frameworks of the most stable As n+1 clusters (for example AlAs 6 , AlAs 7 , AlAs 9 , AlAs 14 and AlAs 15 clusters) or capping the different sides of the low-lying geometry of As n clusters (for example AlAs 8 , AlAs 10 , AlAs 11 , and AlAs 12 clusters). The Al atom prefer to occupy a peripheral position for n n (n = 1-5, 13) clusters. The odd-even oscillations from AlAs n (n = 5-15) in the dissociation energy, the second-order energy differences, the HOMO-LUMO gaps, the electron affinity, and the hardness are more pronounced. The stability analysis based on the energies clearly shows the AlAs n clusters from n = 5 with an even number of valence electrons are more stable than clusters with odd number of valence electrons.

  4. Assessment of interaction-strength interpolation formulas for gold and silver clusters

    Science.gov (United States)

    Giarrusso, Sara; Gori-Giorgi, Paola; Della Sala, Fabio; Fabiano, Eduardo

    2018-04-01

    The performance of functionals based on the idea of interpolating between the weak- and the strong-interaction limits the global adiabatic-connection integrand is carefully studied for the challenging case of noble-metal clusters. Different interpolation formulas are considered and various features of this approach are analyzed. It is found that these functionals, when used as a correlation correction to Hartree-Fock, are quite robust for the description of atomization energies, while performing less well for ionization potentials. Future directions that can be envisaged from this study and a previous one on main group chemistry are discussed.

  5. Electron impact ionization of cycloalkanes, aldehydes, and ketones

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, Dhanoj; Antony, Bobby, E-mail: bka.ism@gmail.com [Department of Applied Physics, Indian School of Mines, Dhanbad, JH 826 004 (India)

    2014-08-07

    The theoretical calculations of electron impact total ionization cross section for cycloalkane, aldehyde, and ketone group molecules are undertaken from ionization threshold to 2 keV. The present calculations are based on the spherical complex optical potential formalism and complex scattering potential ionization contribution method. The results of most of the targets studied compare fairly well with the recent measurements, wherever available and the cross sections for many targets are predicted for the first time. The correlation between the peak of ionization cross sections with number of target electrons and target parameters is also reported. It was found that the cross sections at their maximum depend linearly with the number of target electrons and with other target parameters, confirming the consistency of the values reported here.

  6. Effects of dust-charge fluctuations on the potential of an array of projectiles in a partially ionized dusty plasma

    International Nuclear Information System (INIS)

    Ali, S.; Nasim, M.H.; Murtaza, G.

    2003-01-01

    The expressions for the Debye and the wake potential are derived by incorporating dust-charge fluctuations of a single projectile, as well as of an array of dust grain projectiles, propagating through a partially ionized dusty plasma with a constant velocity. Numerically, the effects of the dust-charge fluctuations and the dust-neutral collisions on the electrostatic potential for a single, three, six and ten projectiles are examined. The dust-charge relaxation rate modifies the shape of the Debye as well as the wake potential. For smaller values of the relaxation rates a potential well is formed instead of Debye potential

  7. Ionizing radiation in the disinfection of water contaminated with potentially pathogenic mycobacteria

    International Nuclear Information System (INIS)

    Kubin, M.; Sedlackova, J.; Vacek, K.

    1982-01-01

    Sterile drinking water samples were artificially colonized with M. kansasii, M. gardonae and M. fortuitum suspensions (the numbers of viable units in 1 ml were 1.2x10 3 , 48.5 and 3.2x10 3 , respectively) prepared from mycobacterial strains replicated in Tween 80-free liquid Dubos medium STO. The contaminated water samples were irradiated from a rotary cobalt 60 source (gamma radiation, E=1.17 and 1.33 MeV, dose rate 1 kJ/kg.h at room temperature) with doses 0.7, 1.5, 2.2, 3, 9, 16 and 27 kJ/kg. The disinfecting effectiveness was assessed by direct cultivation tests (0.5 ml volumes of water inoculated on egg medium) and by cultivation on membrane filtres after filtering the whole amount of the water examined (about 500 ml). Total disinfection was recorded for M. kansasii and M. fortuitum irradiated with 9 kJ/kg and for M. gordonae after irradiation with 1.5 kJ/kg. The calculated value of D 10 =0.4 kJ/kg (i.e., the radiation dose that reduces the number of viable mycobacteria by an order of magnitude) is suggestive of a strong disinfecting effect of ionizing radiation on the tested strains of potentially pathogenic mycobacteria. The results indicate that ionizing radiation could be applxcable in disinfecting supply and potable water contaminated with mycobacteria difficult to remove by other methods which, as a rule, cannot ensure permanent disinfection. (author)

  8. Ionizing radiation in the disinfection of water contaminated with potentially pathogenic mycobacteria

    Energy Technology Data Exchange (ETDEWEB)

    Kubin, M [Institut Hygieny a Epidemiologie, Prague (Czechoslovakia); Sedlackova, J; Vacek, K [Ustav Jaderneho Vyzkumu CSKAE, Rez (Czechoslovakia)

    1982-01-01

    Sterile drinking water samples were artificially colonized with M. kansasii, M. gardonae and M. fortuitum suspensions (the numbers of viable units in 1 ml were 1.2x10/sup 3/, 48.5 and 3.2x10/sup 3/, respectively) prepared from mycobacterial strains replicated in Tween 80-free liquid Dubos medium STO. The contaminated water samples were irradiated from a rotary cobalt 60 source (gamma radiation, E=1.17 and 1.33 MeV, dose rate 1 kJ/kg.h at room temperature) with doses 0.7, 1.5, 2.2, 3, 9, 16 and 27 kJ/kg. The disinfecting effectiveness was assessed by direct cultivation tests (0.5 ml volumes of water inoculated on egg medium) and by cultivation on membrane filtres after filtering the whole amount of the water examined (about 500 ml). Total disinfection was recorded for M. kansasii and M. fortuitum irradiated with 9 kJ/kg and for M. gordonae after irradiation with 1.5 kJ/kg. The calculated value of D/sub 10/=0.4 kJ/kg (i.e., the radiation dose that reduces the number of viable mycobacteria by an order of magnitude) is suggestive of a strong disinfecting effect of ionizing radiation on the tested strains of potentially pathogenic mycobacteria. The results indicate that ionizing radiation could be applicable in disinfecting supply and potable water contaminated with mycobacteria difficult to remove by other methods which, as a rule, cannot ensure permanent disinfection.

  9. One-photon mass-analyzed threshold ionization (MATI) spectroscopy of pyridine: Determination of accurate ionization energy and cationic structure

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Yu Ran; Kang, Do Won; Kim, Hong Lae, E-mail: chkwon@kangwon.ac.kr, E-mail: hlkim@kangwon.ac.kr; Kwon, Chan Ho, E-mail: chkwon@kangwon.ac.kr, E-mail: hlkim@kangwon.ac.kr [Department of Chemistry and Institute for Molecular Science and Fusion Technology, College of Natural Sciences, Kangwon National University, Chuncheon 200-701 (Korea, Republic of)

    2014-11-07

    Ionization energies and cationic structures of pyridine were intensively investigated utilizing one-photon mass-analyzed threshold ionization (MATI) spectroscopy with vacuum ultraviolet radiation generated by four-wave difference frequency mixing in Kr. The present one-photon high-resolution MATI spectrum of pyridine demonstrated a much finer and richer vibrational structure than that of the previously reported two-photon MATI spectrum. From the MATI spectrum and photoionization efficiency curve, the accurate ionization energy of the ionic ground state of pyridine was confidently determined to be 73 570 ± 6 cm{sup −1} (9.1215 ± 0.0007 eV). The observed spectrum was almost completely assigned by utilizing Franck-Condon factors and vibrational frequencies calculated through adjustments of the geometrical parameters of cationic pyridine at the B3LYP/cc-pVTZ level. A unique feature unveiled through rigorous analysis was the prominent progression of the 10 vibrational mode, which corresponds to in-plane ring bending, and the combination of other totally symmetric fundamentals with the ring bending overtones, which contribute to the geometrical change upon ionization. Notably, the remaining peaks originate from the upper electronic state ({sup 2}A{sub 2}), as predicted by high-resolution photoelectron spectroscopy studies and symmetry-adapted cluster configuration interaction calculations. Based on the quantitatively good agreement between the experimental and calculated results, it was concluded that upon ionization the pyridine cation in the ground electronic state should have a planar structure of C{sub 2v} symmetry through the C-N axis.

  10. Relativistic rise measurement by cluster counting method in time expansion chamber

    International Nuclear Information System (INIS)

    Rehak, P.; Walenta, A.H.

    1979-10-01

    A new approach to the measurement of the ionization energy loss for the charged particle identification in the region of the relativistic rise was tested experimentally. The method consists of determining in a special drift chamber (TEC) the number of clusters of the primary ionization. The method gives almost the full relativistic rise and narrower landau distribution. The consequences for a practical detector are discussed

  11. Computational studies of atmospherically-relevant chemical reactions in water clusters and on liquid water and ice surfaces.

    Science.gov (United States)

    Gerber, R Benny; Varner, Mychel E; Hammerich, Audrey D; Riikonen, Sampsa; Murdachaew, Garold; Shemesh, Dorit; Finlayson-Pitts, Barbara J

    2015-02-17

    CONSPECTUS: Reactions on water and ice surfaces and in other aqueous media are ubiquitous in the atmosphere, but the microscopic mechanisms of most of these processes are as yet unknown. This Account examines recent progress in atomistic simulations of such reactions and the insights provided into mechanisms and interpretation of experiments. Illustrative examples are discussed. The main computational approaches employed are classical trajectory simulations using interaction potentials derived from quantum chemical methods. This comprises both ab initio molecular dynamics (AIMD) and semiempirical molecular dynamics (SEMD), the latter referring to semiempirical quantum chemical methods. Presented examples are as follows: (i) Reaction of the (NO(+))(NO3(-)) ion pair with a water cluster to produce the atmospherically important HONO and HNO3. The simulations show that a cluster with four water molecules describes the reaction. This provides a hydrogen-bonding network supporting the transition state. The reaction is triggered by thermal structural fluctuations, and ultrafast changes in atomic partial charges play a key role. This is an example where a reaction in a small cluster can provide a model for a corresponding bulk process. The results support the proposed mechanism for production of HONO by hydrolysis of NO2 (N2O4). (ii) The reactions of gaseous HCl with N2O4 and N2O5 on liquid water surfaces. Ionization of HCl at the water/air interface is followed by nucleophilic attack of Cl(-) on N2O4 or N2O5. Both reactions proceed by an SN2 mechanism. The products are ClNO and ClNO2, precursors of atmospheric atomic chlorine. Because this mechanism cannot result from a cluster too small for HCl ionization, an extended water film model was simulated. The results explain ClNO formation experiments. Predicted ClNO2 formation is less efficient. (iii) Ionization of acids at ice surfaces. No ionization is found on ideal crystalline surfaces, but the process is efficient on

  12. Density functional study of structural and electronic properties of bimetallic silver-gold clusters: Comparison with pure gold and silver clusters

    Science.gov (United States)

    Bonacic-Koutecky, Vlasta; Burda, Jaroslav; Mitric, Roland; Ge, Maofa; Zampella, Giuseppe; Fantucci, Piercarlo

    2002-08-01

    Bimetallic silver-gold clusters offer an excellent opportunity to study changes in metallic versus "ionic" properties involving charge transfer as a function of the size and the composition, particularly when compared to pure silver and gold clusters. We have determined structures, ionization potentials, and vertical detachment energies for neutral and charged bimetallic AgmAun 3[less-than-or-equal](m+n)[less-than-or-equal]5 clusters. Calculated VDE values compare well with available experimental data. In the stable structures of these clusters Au atoms assume positions which favor the charge transfer from Ag atoms. Heteronuclear bonding is usually preferred to homonuclear bonding in clusters with equal numbers of hetero atoms. In fact, stable structures of neutral Ag2Au2, Ag3Au3, and Ag4Au4 clusters are characterized by the maximum number of hetero bonds and peripheral positions of Au atoms. Bimetallic tetramer as well as hexamer are planar and have common structural properties with corresponding one-component systems, while Ag4Au4 and Ag8 have 3D forms in contrast to Au8 which assumes planar structure. At the density functional level of theory we have shown that this is due to participation of d electrons in bonding of pure Aun clusters while s electrons dominate bonding in pure Agm as well as in bimetallic clusters. In fact, Aun clusters remain planar for larger sizes than Agm and AgnAun clusters. Segregation between two components in bimetallic systems is not favorable, as shown in the example of Ag5Au5 cluster. We have found that the structures of bimetallic clusters with 20 atoms Ag10Au10 and Ag12Au8 are characterized by negatively charged Au subunits embedded in Ag environment. In the latter case, the shape of Au8 is related to a pentagonal bipyramid capped by one atom and contains three exposed negatively charged Au atoms. They might be suitable for activating reactions relevant to catalysis. According to our findings the charge transfer in bimetallic

  13. Nova-driven winds in globular clusters

    International Nuclear Information System (INIS)

    Scott, E.H.; Durisen, R.H.

    1978-01-01

    Recent sensitive searches for Hα emission from ionized intracluster gas in globular clusters have set upper limits that conflict with theoretical predictions. We suggest that nova outbursts heat the gas, producing winds that resolve this discrepancy. The incidence of novae in globular clusters, the conversion of kinetic energy of the nova shell to thermal energy of the intracluster gas, and the characteristics of the resultant winds are discussed. Calculated emission from the nova-driven models does not conflict with any observations to date. Some suggestions are made concerning the most promising approaches for future detection of intracluster gas on the basis of these models. The possible relationship of nova-driven winds of globular cluster X-ray sources is also considered

  14. Ab initio studies of the electronic structure of Be93, Be105, Be111, and Be123 clusters

    International Nuclear Information System (INIS)

    Ross, R.B.; Kern, C.W.; Pitzer, R.M.; Ermler, W.C.

    1995-01-01

    Ab initio self-consistent-field calculations are reported for electronic states of beryllium clusters comprised of 93, 105, 111, and 123 atoms. The respective clusters correspond to coordination shells 12-15 of a central Be atom with internuclear separations derived from the lattice constants of the bulk metal. Ab initio effective core potentials have been employed to replace the 1s electrons, thereby reducing the complexity of the calculations. In addition, use of the full D 3h point group symmetry or the clusters results in a substantial reduction of the numbers of two-electron integrals that must be computed and processed. Binding energies, orbital energies, electric field gradient, nuclear-electrostatic potential, diamagnetic shielding constant, second moments, and Mulliken populations are calculated for selected electronic states. Calculated binding energies when compared among the different clusters as well as to smaller and larger fragments from earlier studies provide evidence for the onset of convergence to the Hartree-Fock limit of the bulk. Lowest-state ionization potentials are consistently above and agree to within 14% of the experimental workfunction. The net charge on the central beryllium atom decreases toward zero. The variability of observed bulklike behavior is not sharp and depends on the quantity of interest. 24 refs., 8 figs., 13 tabs

  15. Formation of stable products from cluster-cluster collisions

    International Nuclear Information System (INIS)

    Alamanova, Denitsa; Grigoryan, Valeri G; Springborg, Michael

    2007-01-01

    The formation of stable products from copper cluster-cluster collisions is investigated by using classical molecular-dynamics simulations in combination with an embedded-atom potential. The dependence of the product clusters on impact energy, relative orientation of the clusters, and size of the clusters is studied. The structures and total energies of the product clusters are analysed and compared with those of the colliding clusters before impact. These results, together with the internal temperature, are used in obtaining an increased understanding of cluster fusion processes

  16. New method for estimating clustering of DNA lesions induced by physical/chemical mutagens using fluorescence anisotropy.

    Science.gov (United States)

    Akamatsu, Ken; Shikazono, Naoya; Saito, Takeshi

    2017-11-01

    We have developed a new method for estimating the localization of DNA damage such as apurinic/apyrimidinic sites (APs) on DNA using fluorescence anisotropy. This method is aimed at characterizing clustered DNA damage produced by DNA-damaging agents such as ionizing radiation and genotoxic chemicals. A fluorescent probe with an aminooxy group (AlexaFluor488) was used to label APs. We prepared a pUC19 plasmid with APs by heating under acidic conditions as a model for damaged DNA, and subsequently labeled the APs. We found that the observed fluorescence anisotropy (r obs ) decreases as averaged AP density (λ AP : number of APs per base pair) increases due to homo-FRET, and that the APs were randomly distributed. We applied this method to three DNA-damaging agents, 60 Co γ-rays, methyl methanesulfonate (MMS), and neocarzinostatin (NCS). We found that r obs -λ AP relationships differed significantly between MMS and NCS. At low AP density (λ AP  < 0.001), the APs induced by MMS seemed to not be closely distributed, whereas those induced by NCS were remarkably clustered. In contrast, the AP clustering induced by 60 Co γ-rays was similar to, but potentially more likely to occur than, random distribution. This simple method can be used to estimate mutagenicity of ionizing radiation and genotoxic chemicals. Copyright © 2017 Elsevier Inc. All rights reserved.

  17. Non-perturbative methods applied to multiphoton ionization

    International Nuclear Information System (INIS)

    Brandi, H.S.; Davidovich, L.; Zagury, N.

    1982-09-01

    The use of non-perturbative methods in the treatment of atomic ionization is discussed. Particular attention is given to schemes of the type proposed by Keldysh where multiphoton ionization and tunnel auto-ionization occur for high intensity fields. These methods are shown to correspond to a certain type of expansion of the T-matrix in the intra-atomic potential; in this manner a criterium concerning the range of application of these non-perturbative schemes is suggested. A brief comparison between the ionization rate of atoms in the presence of linearly and circularly polarized light is presented. (Author) [pt

  18. Electronic and ionization spectra of 1,1-diamino-2,2-dinitroethylene, FOX-7.

    Science.gov (United States)

    Borges, Itamar

    2014-03-01

    Singlet, triplet and ionized states of the energetic molecule 1,1-diamino-2,2-dinitroethylene, known as FOX-7 or DADNE, were investigated using the symmetry-adapted-cluster configuration interaction (SAC-CI) ab initio wave function. The 20 computed singlet transitions, with 2 exceptions, were bright. The most intense singlet transitions were of the n₀→π type-typical of molecules having nitro groups. Fast intersystem crossing (ISC) from the 1¹A, 2¹A and 8¹A bright singlet transitions is possible. Other feasible ISC processes are discussed. The computed singlet and ionization spectra have similar features when compared to nitramide and N,N-dimethylnitramine molecules, which have only a nitro group. The ionization energies of the first 20 states have differences in comparison with Koopmans' energy values that can reach 3 eV. Moreover, the character of the first ionized states, dominated by single ionizations, is not the same when compared with the character resulting from application of Koopmans' theorem.

  19. Structural, electronic, and magnetic properties of Y(n)O (n=2-14) clusters: Density functional study.

    Science.gov (United States)

    Yang, Zhi; Xiong, Shi-Jie

    2008-09-28

    The geometries stability, electronic properties, and magnetism of Y(n)O clusters up to n=14 are systematically studied with density functional theory. In the lowest-energy structures of Y(n)O clusters, the equilibrium site of the oxygen atom gradually moves from an outer site of the cluster, via a surface site, and finally, to an interior site as the number of the Y atoms increases from 2 to 14. Starting from n=12, the O atom falls into the center of the cluster with the Y atoms forming the outer frame. The results show that clusters with n=2, 4, 8, and 12 are more stable than their respective neighbors, and that the total magnetic moments of Y(n)O clusters are all quite small except Y(12)O cluster. The lowest-energy structure of Y(12)O cluster is a perfect icosahedron with a large magnetic moment 6mu(B). In addition, we find that the total magnetic moments are quenched for n=2, 6, and 8 due to the closed-shell electronic configuration. The calculated ionization potentials and electron affinities are in good agreement with the experimental results, which imply that the present theoretical treatments are satisfactory.

  20. Ligand induced structural isomerism in phosphine coordinated gold clusters revealed by ion mobility mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Ligare, Marshall R.; Baker, Erin M.; Laskin, Julia; Johnson, Grant E.

    2017-01-01

    Structural isomerism in ligated gold clusters is revealed using electrospray ionization ion mobility spectrometry mass spectrometry. Phosphine ligated Au8 clusters are shown to adopt more “extended” type structures with increasing exchange of methyldiphenylphosphine (MePPh2) for triphenylphosphine (PPh3). These ligand-dependant structure-property relationships are critical to applications of clusters in catalysis.

  1. Specific primary ionization induced by minimum ionizing electrons in CH4, C2H6, C3H8, i-C4H10, Ar, DME,TEA and TMAE

    International Nuclear Information System (INIS)

    Melamud, G.; Breskin, A.; Chechik, R.; Pansky, A.

    1992-10-01

    Specific primary ionization induced by minimum ionizing electrons has been measured in several gases and vapors. Charges deposited by β-electrons in a low pressure gas, were collected, amplified by a multistep gaseous electron multiplier and counted. The high counting efficiency of the multiplier provided results of systematically higher values as compared to existing data. The respective values of the specific primary ionization in CH 4 C 2 H 6 , C 3 H 8 ,i-C 4 H 10 , Argon, Dimethylether, Triethylamine and Tetrakis(dimethylamino) ethylene are: 0.034, 0.065, 0.095, 0.12, 0.03, 0.082, 0.0195 and 0.370 clusters/cm*Torr. We present the experimental method and discuss the results and their accuracy. (authors)

  2. Detection of methyl-, dimethyl- and diethylamine using a nitrate-based chemical ionization mass spectrometer

    Science.gov (United States)

    Jokinen, T.; Smith, J. N.

    2016-12-01

    New particle formation is one of the main sources of cloud condensation nuclei (CCN) contributing approximately half of the global CCN budget. The initial steps of nucleation have been studied for decades and it is widely accepted that in most places nucleation requires presence of sulphuric acid (SA) and cluster-stabilizing vapours. Recent results from the CLOUD chamber show that only a few pptv levels of dimethylamine (DMA) with SA forms stable clusters at boundary layer conditions. Ambient sulphuric acid is typically measured using nitrate-based chemical ionization mass spectrometers. Unfortunately, because of higher volatilities and stickiness of amines to surfaces, amine measurement techniques suffer from memory effects and high detection limits. Recently it was discovered that DMA can be detected by utilizing nitrate ionization, simultaneously with sulphuric acid measurements. Here we present results of detecting methylamine, dimethylamine and diethylamine using nitrate-based chemical ionization. We conducted a series of measurements with a home-built transverse chemical ionization inlet and a high resolution time-of-flight mass spectrometer (CI-HToF). Amine vapour was produced using permeation tubes. Three stages of dilution were applied at roughly one order-of-magnitude dilution per stage. The diluted flow of selected amine was then introduced to a sample flow rate of 7 slpm, thus achieving a final amine concentration of 10 pptv. All selected amines were detected as clusters with HNO3NO3- and showed linear response with increasing concentrations (0.5-minute integration time). Zero measurements were performed using clean nitrogen gas right after injection of a selected amine. Memory effects were only observed when using high amine concentrations (ppbv levels). Our results indicate that a variety of amines can be detected using nitrate-based chemical ionization mass spectrometers. However, more experiments are required to see if this presented method will be

  3. Properties of hot gas in halos of active galaxies and clusters of galaxies

    International Nuclear Information System (INIS)

    Durret-Isnard, F.

    1982-05-01

    The importance of the inverse Compton effect in the X-ray emission of cluster galaxies is discussed; the X-ray origin problem from galaxy clusters (spectra and emission mechanisms) is studied. The insufficiency of the X-ray bremsstrahlung emission model in an isothermal gas is proved. The ionized halos in narrow-line galaxies (NLG) are studied; after some general points on NLG, one NLG is described and a brief view an emission mechanism models is given; a detailed study of the galaxy IC 5063 and its nebulosity is given: the ionized gas density is calculated together with the evaporation rate for such clouds [fr

  4. Potential use of ionizing radiation as quarantine treatment for fresh fruits, vegetables and flowers in Ecuador

    International Nuclear Information System (INIS)

    Munoz, Ricardo

    1990-01-01

    It is presented a brief description of the investigations Technology. Considering the potentiality of the country, to export non traditional and exotic fresh fruits, fresh vegetables, and ornamental fresh cut flowers, studies ares initiated to use ionizing radiation as quarantine treatments. This paper reports the initial data obtained with two species of fruit fly of high incidence in the fruit producer zones of Ecuador, whose stable and permanent microclimates allow to produce a sort of fruits along all year

  5. Fragmentation dynamics of ionized neon trimer inside helium nanodroplets: a theoretical study.

    Science.gov (United States)

    Bonhommeau, David; Viel, Alexandra; Halberstadt, Nadine

    2004-06-22

    We report a theoretical study of the fragmentation dynamics of Ne(3) (+) inside helium nanodroplets, following vertical ionization of the neutral neon trimer. The motion of the neon atoms is treated classically, while transitions between the electronic states of the ionic cluster are treated quantum mechanically. A diatomics-in-molecules description of the potential energy surfaces is used, in a minimal basis set consisting of three effective p orbitals on each neon atom for the missing electron. The helium environment is modeled by a friction force acting on the neon atoms when their speed exceeds the Landau velocity. A reasonable range of values for the corresponding friction coefficient is obtained by comparison with existing experimental measurements. (c) 2004 American Institute of Physics.

  6. Mass spectrometry of solid samples in open air using combined laser ionization and ambient metastable ionization

    International Nuclear Information System (INIS)

    He, X.N.; Xie, Z.Q.; Gao, Y.; Hu, W.; Guo, L.B.; Jiang, L.; Lu, Y.F.

    2012-01-01

    Mass spectrometry of solid samples in open air was carried out using combined laser ionization and metastable ionization time-of-flight mass spectrometry (LI-MI-TOFMS) in ambient environment for qualitative and semiquantitative (relative analyte information, not absolute information) analysis. Ambient metastable ionization using a direct analysis in realtime (DART) ion source was combined with laser ionization time-of-flight mass spectrometry (LI-TOFMS) to study the effects of combining metastable and laser ionization. A series of metallic samples from the National Institute of Standards and Technology (NIST 494, 495, 498, 499, and 500) and a pure carbon target were characterized using LI-TOFMS in open air. LI-MI-TOFMS was found to be superior to laser-induced breakdown spectroscopy (LIBS). Laser pulse energies between 10 and 200 mJ at the second harmonic (532 nm) of an Nd:YAG laser were applied in the experiment to obtain a high degree of ionization in plasmas. Higher laser pulse energy improves signal intensities of trace elements (such as Fe, Cr, Mn, Ni, Ca, Al, and Ag). Data were analyzed by numerically calculating relative sensitivity coefficients (RSCs) and limit of detections (LODs) from mass spectrometry (MS) and LIBS spectra. Different parameters, such as boiling point, ionization potential, RSC, LOD, and atomic weight, were shown to analyze the ionization and MS detection processes in open air.

  7. Effect of surface potential and intrinsic magnetic field on resistance of a body in a supersonic flow of rarefied partially ionized gas

    International Nuclear Information System (INIS)

    Shuvalov, V.A.

    1986-01-01

    The character of flow over a body, structure of the perturbed zone, and flow resistance in a supersonic flow of rarefied partially ionized gas are determined by the intrinsic magnetic field and surface potential of the body. There have been practically no experimental studies of the effect of intrinsic magnetic field on flow of a rarefied plasma. Studies of the effect of surface potential have been limited to the case R/λd 10 2 (where R is the characteristic dimension of the body and λd is the Debye radius). At the same time R/λd > 10 2 , the regime of flow over a large body, is of the greatest practical interest. The present study will consider the effect of potential and intrinsic magnetic field on resistance of a large (R/λd > 10 2 ) axisymmetric body (disk, sphere) in a supersonic flow of rarefield partially ionized gas

  8. Ionization of H2O molecules through second order collisions in an argon-filled flow ionization chamber

    International Nuclear Information System (INIS)

    Leonhardt, J.

    1976-01-01

    In an argon-filled ionization chamber with a constant radionuclide radiation source, the ionization of H 2 O through second order collisions with 3sub(p) 2 states of argon excited by field-accelerated electrons is considered within the range of discharge caused by external potentials under atmospheric pressure. It is found that the logarithm of the change of ionization current is proportional to power 3/2 of the electric field strength. Possible formation mechanisms are discussed. Most probable is the ionization of H 2 O through collision with Ar 2 argon dimers originating from excited metastable atoms as a result of triple collision. The production cross section for H 2 O + has been estimated to be sigmasub(H 2 O) approximately 5x10 -15 . (author)

  9. Static dipole polarizabilities of Scn (n ≤ 15) clusters

    International Nuclear Information System (INIS)

    Xi-Bo, Li; Jiang-Shan, Luo; Wei-Dong, Wu; Yong-Jian, Tang; Hong-Yan, Wang; Yun-Dong, Guo

    2009-01-01

    The static dipole polarizabilities of scandium clusters with up to 15 atoms are determined by using the numerically finite field method in the framework of density functional theory. The electronic effects on the polarizabilities are investigated for the scandium clusters. We examine a large highest occupied molecular orbital — the lowest occupied molecular orbital (HOMO–LUMO) gap of a scandium cluster usually corresponds to a large dipole moment. The static polarizability per atom decreases slowly and exhibits local minimum with increasing cluster size. The polarizability anisotropy and the ratio of mean static polarizability to the HOMO–LUMO gap can also reflect the cluster stability. The polarizability of the scandium cluster is partially related to the HOMO–LUMO gap and is also dependent on geometrical characteristics. A strong correlation between the polarizability and ionization energy is observed. (atomic and molecular physics)

  10. Closed-cage tungsten oxide clusters in the gas phase.

    Science.gov (United States)

    Singh, D M David Jeba; Pradeep, T; Thirumoorthy, Krishnan; Balasubramanian, Krishnan

    2010-05-06

    During the course of a study on the clustering of W-Se and W-S mixtures in the gas phase using laser desorption ionization (LDI) mass spectrometry, we observed several anionic W-O clusters. Three distinct species, W(6)O(19)(-), W(13)O(29)(-), and W(14)O(32)(-), stand out as intense peaks in the regular mass spectral pattern of tungsten oxide clusters suggesting unusual stabilities for them. Moreover, these clusters do not fragment in the postsource decay analysis. While trying to understand the precursor material, which produced these clusters, we found the presence of nanoscale forms of tungsten oxide. The structure and thermodynamic parameters of tungsten clusters have been explored using relativistic quantum chemical methods. Our computed results of atomization energy are consistent with the observed LDI mass spectra. The computational results suggest that the clusters observed have closed-cage structure. These distinct W(13) and W(14) clusters were observed for the first time in the gas phase.

  11. Ammonia and temperature determine potential clustering in the anaerobic digestion microbiome.

    Science.gov (United States)

    De Vrieze, Jo; Saunders, Aaron Marc; He, Ying; Fang, Jing; Nielsen, Per Halkjaer; Verstraete, Willy; Boon, Nico

    2015-05-15

    Anaerobic digestion is regarded as a key environmental technology in the present and future bio-based economy. The microbial community completing the anaerobic digestion process is considered complex, and several attempts already have been carried out to determine the key microbial populations. However, the key differences in the anaerobic digestion microbiomes, and the environmental/process parameters that drive these differences, remain poorly understood. In this research, we hypothesized that differences in operational parameters lead to a particular composition and organization of microbial communities in full-scale installations. A total of 38 samples were collected from 29 different full-scale anaerobic digestion installations, showing constant biogas production in function of time. Microbial community analysis was carried out by means of amplicon sequencing and real-time PCR. The bacterial community in all samples was dominated by representatives of the Firmicutes, Bacteroidetes and Proteobacteria, covering 86.1 ± 10.7% of the total bacterial community. Acetoclastic methanogenesis was dominated by Methanosaetaceae, yet, only the hydrogenotrophic Methanobacteriales correlated with biogas production, confirming their importance in high-rate anaerobic digestion systems. In-depth analysis of operational and environmental parameters and bacterial community structure indicated the presence of three potential clusters in anaerobic digestion. These clusters were determined by total ammonia concentration, free ammonia concentration and temperature, and characterized by an increased relative abundance of Bacteroidales, Clostridiales and Lactobacillales, respectively. None of the methanogenic populations, however, could be significantly attributed to any of the three clusters. Nonetheless, further experimental research will be required to validate the existence of these different clusters, and to which extent the presence of these clusters relates to stable or sub

  12. Altitude Distribution of the Auroral Acceleration Potential Determined from Cluster Satellite Data at Different Heights

    International Nuclear Information System (INIS)

    Marklund, Goeran T.; Sadeghi, Soheil; Karlsson, Tomas; Lindqvist, Per-Arne; Nilsson, Hans; Forsyth, Colin; Fazakerley, Andrew; Lucek, Elizabeth A.; Pickett, Jolene

    2011-01-01

    Aurora, commonly seen in the polar sky, is a ubiquitous phenomenon occurring on Earth and other solar system planets. The colorful emissions are caused by electron beams hitting the upper atmosphere, after being accelerated by quasistatic electric fields at 1-2 R E altitudes, or by wave electric fields. Although aurora was studied by many past satellite missions, Cluster is the first to explore the auroral acceleration region with multiprobes. Here, Cluster data are used to determine the acceleration potential above the aurora and to address its stability in space and time. The derived potential comprises two upper, broad U-shaped potentials and a narrower S-shaped potential below, and is stable on a 5 min time scale. The scale size of the electric field relative to that of the current is shown to depend strongly on altitude within the acceleration region. To reveal these features was possible only by combining data from the two satellites.

  13. Gridded ionization chamber

    International Nuclear Information System (INIS)

    Houston, J.M.

    1977-01-01

    An improved ionization chamber type x-ray detector comprises a heavy gas at high pressure disposed between an anode and a cathode. An open grid structure is disposed adjacent the anode and is maintained at a voltsge intermediate between the cathode and anode potentials. The electric field which is produced by positive ions drifting toward the cathode is thus shielded from the anode. Current measuring circuits connected to the anode are, therefore, responsive only to electron current flow within the chamber and the recovery time of the chamber is shortened. The grid structure also serves to shield the anode from electrical currents which might otherwise be induced by mechanical vibrations in the ionization chamber structure

  14. The stabilities and electron structures of Al-Mg clusters with 18 and 20 valence electrons

    Science.gov (United States)

    Yang, Huihui; Chen, Hongshan

    2017-07-01

    The spherical jellium model predicts that metal clusters having 18 and 20 valence electrons correspond to the magic numbers and will show specific stabilities. We explore in detail the geometric structures, stabilities and electronic structures of Al-Mg clusters containing 18 and 20 valence electrons by using genetic algorithm combined with density functional theories. The stabilities of the clusters are governed by the electronic configurations and Mg/Al ratios. The clusters with lower Mg/Al ratios are more stable. The molecular orbitals accord with the shell structures predicted by the jellium model but the 2S level interweaves with the 1D levels and the 2S and 1D orbitals form a subgroup. The clusters having 20 valence electrons form closed 1S21P61D102S2 shells and show enhanced stability. The Al-Mg clusters with a valence electron count of 18 do not form closed shells because one 1D orbital is unoccupied. The ionization potential and electron affinity are closely related to the electronic configurations; their values are determined by the subgroups the HOMO or LUMO belong to. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-80042-9

  15. Resonance ionization spectroscopy in dysprosium

    Energy Technology Data Exchange (ETDEWEB)

    Studer, D., E-mail: dstuder@uni-mainz.de; Dyrauf, P.; Naubereit, P.; Heinke, R.; Wendt, K. [Johannes Gutenberg-Universität Mainz, Institut für Physik (Germany)

    2017-11-15

    We report on resonance ionization spectroscopy (RIS) of high-lying energy levels in dysprosium. We developed efficient excitation schemes and re-determined the first ionization potential (IP) via analysis of Rydberg convergences. For this purpose both two- and three-step excitation ladders were investigated. An overall ionization efficiency of 25(4) % could be demonstrated in the RISIKO mass separator of Mainz University, using a three-step resonance ionization scheme. Moreover, an extensive analysis of the even-parity 6sns- and 6snd-Rydberg-series convergences, measured via two-step excitation was performed. To account for strong perturbations in the observed s-series, the approach of multichannel quantum defect theory (MQDT) was applied. Considering all individual series limits we extracted an IP-value of 47901.76(5) cm{sup −1}, which agrees with the current literature value of 47901.7(6) cm{sup −1}, but is one order of magnitude more precise.

  16. Ionizing energy treatment of poultry

    International Nuclear Information System (INIS)

    Mulder, R.W.A.W.

    1983-01-01

    The application of an ionizing energy treatment to poultry carcasses results in a decrease of the number of potentially pathogenic microorganisms, e.g. Salmonellae. At the same time the refrigerated shelf life of treated poultry products is considerably increased. To achieve these beneficial effects doses ranging from 2.00 to 9.00 kGy are needed, but in poultry doses over 5.00 kGy may cause undesirable side-effects. To asses the microbiological quality of ionizing radiation treated end-products adequate isolation methods should be used to include all sublethally injured microorganisms in the colony counts. The assessment of the required lethality of an ionizing energy treatment is difficult as D 10 (decimal reduction) - values depend greatly on several parameters

  17. Ionization waves in the pre-breakdown phase of a pulsed capillary discharge

    International Nuclear Information System (INIS)

    Favre, M.; Lenero, A.M.; Chuaqui, H.; Mitchell, I.; Wyndham, E.; Choi, P.; Dumitrescu, C.; Mond, M.; Rutkevich, I.; Kaufman, Y.

    2001-01-01

    We present experimental observations of ionization waves in pulsed hollow cathode capillary discharges. When the capillary shield is at the anode potential, an anode directed ionization wave, with characteristic speed ∼10 7 m/s, is observed. When the capillary shield is at the cathode potential, a cathode directed slower ionization wave, with characteristic speed ∼10 4 m/s, is observed. The several orders of magnitude difference in the ionization wave speed can be attributed to the different initial electric field configuration in both polarities

  18. Magnetophoretic potential at the movement of cluster products of electrochemical reactions in an inhomogeneous magnetic field

    International Nuclear Information System (INIS)

    Gorobets, O. Yu.; Gorobets, Yu. I.; Rospotniuk, V. P.

    2015-01-01

    An electric field arises from the influence of a nonuniform static magnetic field on charged colloid particles with magnetic susceptibility different from that of the surrounding liquid. It arises, for example, under the influence of a nonuniform static magnetic field in clusters of electrochemical reaction products created during metal etching, deposition, and corrosion processes without an external electric current passing through an electrolyte near a magnetized electrode surface. The corresponding potential consists of a Nernst potential of inhomogeneous distribution of concentration of colloid particles and a magnetophoretic potential (MPP). This potential has been calculated using a thermodynamic approach based on the equations of thermodynamics of nonequilibrium systems and the Onsager relations for a mass flow of correlated magnetic clusters under a gradient magnetic force in the electrolyte. The conditions under which the MPP contribution to the total electric potential may be significant are discussed with a reference to the example of a corroding spherical ferromagnetic steel electrode

  19. Magnetophoretic potential at the movement of cluster products of electrochemical reactions in an inhomogeneous magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Gorobets, O. Yu., E-mail: pitbm@ukr.net; Gorobets, Yu. I., E-mail: Gorobets@imag.kiev.ua [National Technical University of Ukraine “KPI”, Peremogy Avenue 37, Kyiv 03056 (Ukraine); Institute of Magnetism NAS of Ukraine and National Academy of Sciences of Ukraine, Vernadsky Avenue, 36-b, Kyiv 03142 (Ukraine); Rospotniuk, V. P. [National Technical University of Ukraine “KPI”, Peremogy Avenue 37, Kyiv 03056 (Ukraine)

    2015-08-21

    An electric field arises from the influence of a nonuniform static magnetic field on charged colloid particles with magnetic susceptibility different from that of the surrounding liquid. It arises, for example, under the influence of a nonuniform static magnetic field in clusters of electrochemical reaction products created during metal etching, deposition, and corrosion processes without an external electric current passing through an electrolyte near a magnetized electrode surface. The corresponding potential consists of a Nernst potential of inhomogeneous distribution of concentration of colloid particles and a magnetophoretic potential (MPP). This potential has been calculated using a thermodynamic approach based on the equations of thermodynamics of nonequilibrium systems and the Onsager relations for a mass flow of correlated magnetic clusters under a gradient magnetic force in the electrolyte. The conditions under which the MPP contribution to the total electric potential may be significant are discussed with a reference to the example of a corroding spherical ferromagnetic steel electrode.

  20. Endoergic chemi-ionization in N-O collisions

    International Nuclear Information System (INIS)

    Nielsen, S.E.; Dahler, J.S.

    1979-01-01

    A semiclassical theory of endoergic chemi-ionization is developed and applied to the ionizing events that occur when ground state oxygen atoms collide with nitrogen atoms in the ground and first excited states. The approach used is an adaptation and extension of earlier theories due to Bardsley, Nakamura, and Miller. The theory relates the experimental associative (AI) and Penning ionization (PI) cross sections to the following events: formation of a stable diatomic ion (AI), neutral and ionized atomic fragments (PI), or of a metastable diatomic rotational resonance (DI, delayed ionization). The heavy particle motions are treated classically in terms of adiabatic potential energy functions, while localized nonadiabatic transitions also are taken into account by using the Landau-Zener approximation. Finally, the theoretical predictions compare well with the results of Ringer and Gentry's (1978) merged beam experiments

  1. Electron attachment and electron ionization of acetic acid clusters embedded in helium nanodroplets

    NARCIS (Netherlands)

    da Silva, F. Ferreira; Jaksch, S.; Martins, G.; Dang, H. M.; Dampc, M.; Denifl, S.; Maerk, T. D.; Limao-Vieira, P.; Liu, J.; Yang, S.; Ellis, A. M.; Scheier, P.

    2009-01-01

    The effect of incident electrons on acetic acid clusters is explored for the first time. The acetic acid clusters are formed inside liquid helium nanodroplets and both cationic and anionic products ejected into the gas phase are detected by mass spectrometry. The cation chemistry (induced by

  2. Vacuum-ultraviolet (VUV) photoionization of small methanol and methanol-water clusters

    International Nuclear Information System (INIS)

    Ahmed, Musahid; Ahmed, Musahid; Wilson, Kevin R.; Belau, Leonid; Kostko, Oleg

    2008-01-01

    In this work we report on the vacuum-ultraviolet (VUV) photoionization of small methanol and methanol-water clusters. Clusters of methanol with water are generated via co-expansion of the gas phase constituents in a continuous supersonic jet expansion of methanol and water seeded in Ar. The resulting clusters are investigated by single photon ionization with tunable vacuum ultraviolet synchrotron radiation and mass analyzed using reflectron mass spectrometry. Protonated methanol clusters of the form (CH3OH)nH + (n=1-12) dominate the mass spectrum below the ionization energy of the methanol monomer. With an increase in water concentration, small amounts of mixed clusters of the form (CH3OH)n(H2O)H + (n=2-11) are detected. The only unprotonated species observed in this work are the methanol monomer and dimer. Appearance energies are obtained from the photoionization efficiency (PIE) curves for CH3OH +, (CH 3OH)2 +, (CH3OH)nH + (n=1-9), and (CH 3OH)n(H2O)H + (n=2-9 ) as a function of photon energy. With an increase in the water content in the molecular beam, there is an enhancement of photoionization intensity for methanol dimer and protonated methanol monomer at threshold. These results are compared and contrasted to previous experimental observations

  3. Infrared spectroscopy of gas-phase clusters using a free-electron laser

    International Nuclear Information System (INIS)

    Heijnsbergen, D. van; Helden, G. von; Meijer, G.

    2002-01-01

    Most clusters produced in the gas phase, especially those containing metals, remain largely uncharaterized, among these are transition metal - carbide, -oxide and -nitride clusters. A method for recording IR spectra of strongly bound gas-phase clusters is presented. It is based on a free-electron laser called Felix, characterized by wide wavelength tuning range, covering almost the full 'molecular finger print' region, high power and fluence which make it suited to excite gas-phase species i.e. gas -phase clusters. Neutral clusters were generated by laser vaporization technique, ions that were created after the interaction with the free-electron laser were analyzed in a flight mass spectrometer. Experiments were run with titanium carbide clusters and their IR spectra given. It was shown that this method is suited to strongly bound clusters with low ionization energies, a condition met for many pure metal clusters and metal compound clusters. (nevyjel)

  4. Cross section data for ionization of important cyanides

    International Nuclear Information System (INIS)

    Kaur, Jaspreet; Antony, Bobby

    2015-01-01

    Highlights: • Multi centre spherical complex optical potential formalism used to find the CS. • Effective method (CSP-ic) to derive ionization contribution from inelastic CS. • Result shows excellent accord with previous results and consistent behaviour. • Maiden attempt to find CS for many cyanide molecules. • Strong correlation observed between peak of ionization with target properties. - Abstract: This article presents cross section calculations for interactions of important cyanides with electrons possessing energies beginning from ionization threshold of the target molecule to 5 keV. These data are pursued to meet the ever increasing demand for cross sections by the relevant atomic and molecular community for modelling astrophysical, atmospheric and technological domains. The calculations have been executed using an amalgam of multi centre spherical complex optical potential (MSCOP) formalism and complex scattering potential-ionization contribution (CSP-ic) method. Cross sections are compared with experimental and theoretical data wherever available. Strong correlations are observed for the cross sections which affirms consistent and reliable cross sections. Isomeric effect has been interpreted using variation of cross section with structure and target properties. Our cross sections will be tabulated in atomic collision database for use in modelling various statistical and dynamical quantities.

  5. Cross section data for ionization of important cyanides

    Energy Technology Data Exchange (ETDEWEB)

    Kaur, Jaspreet; Antony, Bobby, E-mail: bka.ism@gmail.com

    2015-11-15

    Highlights: • Multi centre spherical complex optical potential formalism used to find the CS. • Effective method (CSP-ic) to derive ionization contribution from inelastic CS. • Result shows excellent accord with previous results and consistent behaviour. • Maiden attempt to find CS for many cyanide molecules. • Strong correlation observed between peak of ionization with target properties. - Abstract: This article presents cross section calculations for interactions of important cyanides with electrons possessing energies beginning from ionization threshold of the target molecule to 5 keV. These data are pursued to meet the ever increasing demand for cross sections by the relevant atomic and molecular community for modelling astrophysical, atmospheric and technological domains. The calculations have been executed using an amalgam of multi centre spherical complex optical potential (MSCOP) formalism and complex scattering potential-ionization contribution (CSP-ic) method. Cross sections are compared with experimental and theoretical data wherever available. Strong correlations are observed for the cross sections which affirms consistent and reliable cross sections. Isomeric effect has been interpreted using variation of cross section with structure and target properties. Our cross sections will be tabulated in atomic collision database for use in modelling various statistical and dynamical quantities.

  6. On the use of big-bang method to generate low-energy structures of atomic clusters modeled with pair potentials of different ranges.

    Science.gov (United States)

    Marques, J M C; Pais, A A C C; Abreu, P E

    2012-02-05

    The efficiency of the so-called big-bang method for the optimization of atomic clusters is analysed in detail for Morse pair potentials with different ranges; here, we have used Morse potentials with four different ranges, from long- ρ = 3) to short-ranged ρ = 14) interactions. Specifically, we study the efficacy of the method in discovering low-energy structures, including the putative global minimum, as a function of the potential range and the cluster size. A new global minimum structure for long-ranged ρ = 3) Morse potential at the cluster size of n= 240 is reported. The present results are useful to assess the maximum cluster size for each type of interaction where the global minimum can be discovered with a limited number of big-bang trials. Copyright © 2011 Wiley Periodicals, Inc.

  7. Ionizing radiation and life.

    Science.gov (United States)

    Dartnell, Lewis R

    2011-01-01

    Ionizing radiation is a ubiquitous feature of the Cosmos, from exogenous cosmic rays (CR) to the intrinsic mineral radioactivity of a habitable world, and its influences on the emergence and persistence of life are wide-ranging and profound. Much attention has already been focused on the deleterious effects of ionizing radiation on organisms and the complex molecules of life, but ionizing radiation also performs many crucial functions in the generation of habitable planetary environments and the origins of life. This review surveys the role of CR and mineral radioactivity in star formation, generation of biogenic elements, and the synthesis of organic molecules and driving of prebiotic chemistry. Another major theme is the multiple layers of shielding of planetary surfaces from the flux of cosmic radiation and the various effects on a biosphere of violent but rare astrophysical events such as supernovae and gamma-ray bursts. The influences of CR can also be duplicitous, such as limiting the survival of surface life on Mars while potentially supporting a subsurface biosphere in the ocean of Europa. This review highlights the common thread that ionizing radiation forms between the disparate component disciplines of astrobiology. © Mary Ann Liebert, Inc.

  8. Improvements in or relating to ionization smoke detectors

    International Nuclear Information System (INIS)

    Ryall, D.C.

    1979-01-01

    To overcome the tendency exhibited by ionization smoke detectors to false alarms, due to the entry of ionized particles into the outer chamber, the present invention describes an outermost guard electrode maintained at the same potential as the inner electrode. An operating circuit is given. (UK)

  9. Iron oxide nanomatrix facilitating metal ionization in matrix-assisted laser desorption/ionization mass spectrometry.

    Science.gov (United States)

    Obena, Rofeamor P; Lin, Po-Chiao; Lu, Ying-Wei; Li, I-Che; del Mundo, Florian; Arco, Susan dR; Nuesca, Guillermo M; Lin, Chung-Chen; Chen, Yu-Ju

    2011-12-15

    The significance and epidemiological effects of metals to life necessitate the development of direct, efficient, and rapid method of analysis. Taking advantage of its simple, fast, and high-throughput features, we present a novel approach to metal ion detection by matrix-functionalized magnetic nanoparticle (matrix@MNP)-assisted MALDI-MS. Utilizing 21 biologically and environmentally relevant metal ion solutions, the performance of core and matrix@MNP against conventional matrixes in MALDI-MS and laser desorption ionization (LDI) MS were systemically tested to evaluate the versatility of matrix@MNP as ionization element. The matrix@MNPs provided 20- to >100-fold enhancement on detection sensitivity of metal ions and unambiguous identification through characteristic isotope patterns and accurate mass (<5 ppm), which may be attributed to its multifunctional role as metal chelator, preconcentrator, absorber, and reservoir of energy. Together with the comparison on the ionization behaviors of various metals having different ionization potentials (IP), we formulated a metal ionization mechanism model, alluding to the role of exciton pooling in matrix@MNP-assisted MALDI-MS. Moreover, the detection of Cu in spiked tap water demonstrated the practicability of this new approach as an efficient and direct alternative tool for fast, sensitive, and accurate determination of trace metal ions in real samples.

  10. X-ray ionization of the intergalactic medium by quasars

    Science.gov (United States)

    Graziani, Luca; Ciardi, B.; Glatzle, M.

    2018-06-01

    We investigate the impact of quasars on the ionization of the surrounding intergalactic medium (IGM) with the radiative transfer code CRASH4, now accounting for X-rays and secondary electrons. After comparing with analytic solutions, we post-process a cosmic volume (≈1.5 × 104 Mpc3h-3) containing a ULAS J1120+0641-like quasar (QSO) hosted by a 5 × 1011M⊙h-1 dark matter (DM) halo. We find that: (i) the average HII region (R ˜ 3.2 pMpc in a lifetime tf = 107 yrs) is mainly set by UV flux, in agreement with semi-analytic scaling relations; (ii) a largely neutral (xHII < 0.001), warm (T ˜ 103 K) tail extends up to few Mpc beyond the ionization front, as a result of the X-ray flux; (iii) LyC-opaque inhomogeneities induce a line of sight (LOS) scatter in R as high as few physical Mpc, consistent with the DLA scenario proposed to explain the anomalous size of the ULAS J1120+0641 ionized region. On the other hand, with an ionization rate \\dot{N}_{γ ,0} ˜ 10^{57} s-1, the assumed DLA clustering and gas opacity, only one LOS shows an HII region compatible with the observed one. We deduce that either the ionization rate of the QSO is at least one order of magnitude lower or the ULAS J1120+0641 bright phase is shorter than 107 yrs.

  11. Ionization of highly excited atoms by atomic particle impact

    International Nuclear Information System (INIS)

    Smirnov, B.M.

    1976-01-01

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

  12. Analytical Energy Gradients for Excited-State Coupled-Cluster Methods

    Science.gov (United States)

    Wladyslawski, Mark; Nooijen, Marcel

    equations for the wavefunction amplitudes, the Lagrange multipliers, and the analytical gradient via the perturbation-independent generalized Hellmann-Feynman effective density matrix. This systematic automated derivation procedure is applied to obtain the detailed gradient equations for the excitation energy (EE-), double ionization potential (DIP-), and double electron affinity (DEA-) similarity transformed equation-of-motion coupled-cluster singles-and-doubles (STEOM-CCSD) methods. In addition, the derivatives of the closed-shell-reference excitation energy (EE-), ionization potential (IP-), and electron affinity (EA-) equation-of-motion coupled-cluster singles-and-doubles (EOM-CCSD) methods are derived. Furthermore, the perturbative EOM-PT and STEOM-PT gradients are obtained. The algebraic derivative expressions for these dozen methods are all derived here uniformly through the automated Lagrange multiplier process and are expressed compactly in a chain-rule/intermediate-density formulation, which facilitates a unified modular implementation of analytic energy gradients for CCSD/PT-based electronic methods. The working equations for these analytical gradients are presented in full detail, and their factorization and implementation into an efficient computer code are discussed.

  13. Collective-field-corrected strong field approximation for laser-irradiated metal clusters

    International Nuclear Information System (INIS)

    Keil, Th; Bauer, D

    2014-01-01

    The strong field approximation (SFA) formulated in terms of so-called ‘quantum orbits’ led to much insight into intense-laser driven ionization dynamics. In plain SFA, the emitted electron is treated as a free electron in the laser field alone. However, with improving experimental techniques and more advanced numerical simulations, it becomes more and more obvious that the plain SFA misses interesting effects even on a qualitative level. Examples are holographic side lobes, the low-energy structure, radial patterns in photoelectron spectra at low kinetic energies and strongly rotated angular distributions. For this reason, increasing efforts have been recently devoted to Coulomb corrections of the SFA. In the current paper, we follow a similar line but consider ionization of metal clusters. It is known that photoelectrons from clusters can be much more energetic than those emitted from atoms or small molecules, especially if the Mie resonance of the expanding cluster is evoked. We develop a SFA that takes the collective field inside the cluster via the simple rigid-sphere model into account. Our approach is based on field-corrected quantum orbits so that the acceleration process (or any other spectral feature of interest) can be investigated in detail. (paper)

  14. Insight into acid-base nucleation experiments by comparison of the chemical composition of positive, negative, and neutral clusters.

    Science.gov (United States)

    Bianchi, Federico; Praplan, Arnaud P; Sarnela, Nina; Dommen, Josef; Kürten, Andreas; Ortega, Ismael K; Schobesberger, Siegfried; Junninen, Heikki; Simon, Mario; Tröstl, Jasmin; Jokinen, Tuija; Sipilä, Mikko; Adamov, Alexey; Amorim, Antonio; Almeida, Joao; Breitenlechner, Martin; Duplissy, Jonathan; Ehrhart, Sebastian; Flagan, Richard C; Franchin, Alessandro; Hakala, Jani; Hansel, Armin; Heinritzi, Martin; Kangasluoma, Juha; Keskinen, Helmi; Kim, Jaeseok; Kirkby, Jasper; Laaksonen, Ari; Lawler, Michael J; Lehtipalo, Katrianne; Leiminger, Markus; Makhmutov, Vladimir; Mathot, Serge; Onnela, Antti; Petäjä, Tuukka; Riccobono, Francesco; Rissanen, Matti P; Rondo, Linda; Tomé, António; Virtanen, Annele; Viisanen, Yrjö; Williamson, Christina; Wimmer, Daniela; Winkler, Paul M; Ye, Penglin; Curtius, Joachim; Kulmala, Markku; Worsnop, Douglas R; Donahue, Neil M; Baltensperger, Urs

    2014-12-02

    We investigated the nucleation of sulfuric acid together with two bases (ammonia and dimethylamine), at the CLOUD chamber at CERN. The chemical composition of positive, negative, and neutral clusters was studied using three Atmospheric Pressure interface-Time Of Flight (APi-TOF) mass spectrometers: two were operated in positive and negative mode to detect the chamber ions, while the third was equipped with a nitrate ion chemical ionization source allowing detection of neutral clusters. Taking into account the possible fragmentation that can happen during the charging of the ions or within the first stage of the mass spectrometer, the cluster formation proceeded via essentially one-to-one acid-base addition for all of the clusters, independent of the type of the base. For the positive clusters, the charge is carried by one excess protonated base, while for the negative clusters it is carried by a deprotonated acid; the same is true for the neutral clusters after these have been ionized. During the experiments involving sulfuric acid and dimethylamine, it was possible to study the appearance time for all the clusters (positive, negative, and neutral). It appeared that, after the formation of the clusters containing three molecules of sulfuric acid, the clusters grow at a similar speed, independent of their charge. The growth rate is then probably limited by the arrival rate of sulfuric acid or cluster-cluster collision.

  15. Constraints on Ωm and σ8 from the potential-based cluster temperature function

    Science.gov (United States)

    Angrick, Christian; Pace, Francesco; Bartelmann, Matthias; Roncarelli, Mauro

    2015-12-01

    The abundance of galaxy clusters is in principle a powerful tool to constrain cosmological parameters, especially Ωm and σ8, due to the exponential dependence in the high-mass regime. While the best observables are the X-ray temperature and luminosity, the abundance of galaxy clusters, however, is conventionally predicted as a function of mass. Hence, the intrinsic scatter and the uncertainties in the scaling relations between mass and either temperature or luminosity lower the reliability of galaxy clusters to constrain cosmological parameters. In this article, we further refine the X-ray temperature function for galaxy clusters by Angrick et al., which is based on the statistics of perturbations in the cosmic gravitational potential and proposed to replace the classical mass-based temperature function, by including a refined analytic merger model and compare the theoretical prediction to results from a cosmological hydrodynamical simulation. Although we find already a good agreement if we compare with a cluster temperature function based on the mass-weighted temperature, including a redshift-dependent scaling between mass-based and spectroscopic temperature yields even better agreement between theoretical model and numerical results. As a proof of concept, incorporating this additional scaling in our model, we constrain the cosmological parameters Ωm and σ8 from an X-ray sample of galaxy clusters and tentatively find agreement with the recent cosmic microwave background based results from the Planck mission at 1σ-level.

  16. Extended analysis and the ionization potential of the Ni III spectrum

    International Nuclear Information System (INIS)

    Garcia-Riquelme, O.; Rico, F.R.

    1992-01-01

    The Ni III spectrum emitted from a sliding spark in He, has been recorded in the UV 1300-1800A, on the 10.7m normal incidence vacuum spectrograph (plate factor 0.77A/mm), at the NIST in Washington. The low lying configurations 3d 7 4s, 3d 7 4p have been revised, new lines classified and the transitions 4p-4d, 4p-5s analyzed. The analysis has been extended to the spectral region up to 9000A and new terms from the electronic configurations 3d 7 5d, 6s, 5p, 4f and 5g have been identified. Theoretical Slater parametric calculations for these configurations and least square fits to the experimental levels have been performed. The ionization potential has been determined to 283 800±150cm -1 or 35.19±0.02eV. Table of new levels, the list of classified lines in the analyzed ranges 1300-1800, 2200-9000A, and the (LSF) parameters for the calculated configurations, are given. (orig.)

  17. Large-Scale Multi-Dimensional Document Clustering on GPU Clusters

    Energy Technology Data Exchange (ETDEWEB)

    Cui, Xiaohui [ORNL; Mueller, Frank [North Carolina State University; Zhang, Yongpeng [ORNL; Potok, Thomas E [ORNL

    2010-01-01

    Document clustering plays an important role in data mining systems. Recently, a flocking-based document clustering algorithm has been proposed to solve the problem through simulation resembling the flocking behavior of birds in nature. This method is superior to other clustering algorithms, including k-means, in the sense that the outcome is not sensitive to the initial state. One limitation of this approach is that the algorithmic complexity is inherently quadratic in the number of documents. As a result, execution time becomes a bottleneck with large number of documents. In this paper, we assess the benefits of exploiting the computational power of Beowulf-like clusters equipped with contemporary Graphics Processing Units (GPUs) as a means to significantly reduce the runtime of flocking-based document clustering. Our framework scales up to over one million documents processed simultaneously in a sixteennode GPU cluster. Results are also compared to a four-node cluster with higher-end GPUs. On these clusters, we observe 30X-50X speedups, which demonstrates the potential of GPU clusters to efficiently solve massive data mining problems. Such speedups combined with the scalability potential and accelerator-based parallelization are unique in the domain of document-based data mining, to the best of our knowledge.

  18. Electron-impact ionization of Mo+

    International Nuclear Information System (INIS)

    Ludlow, J.A.; Loch, S.D.; Pindzola, M.S.

    2005-01-01

    The electron-impact direct ionization cross section for Mo + is calculated using both nonperturbative close-coupling and perturbative distorted-wave methods. When distorted-wave calculations for 4d 5 →4d 4 direct ionization are added to distorted-wave calculations for 4p→nl excitation-autoionization, the experimental measurements are found to be 60% lower than the theoretical predictions. Inclusion of nonperturbative three-body Coulomb effects, present in time-dependent close-coupling calculations, are found to reduce the distorted-wave 4d 5 →4d 4 direct ionization cross section by 25%. This is by far the largest reduction yet seen when comparing the two methods for direct subshell ionization of an atomic positive ion in the ground state. However, when the close-coupling calculations for 4d 5 →4d 4 direct ionization are added to distorted-wave calculations for 4p→nl excitation-autoionization, the experimental measurements are still 45% lower than the theoretical predictions. Although we further investigate correlation effects in the initial target state and term-dependent potential effects in the ejected electron state in an attempt to understand the small magnitude of the experimental measurements, the discrepancy between theory and experiment remains unexplained

  19. Clustered DNA damage induced by proton and heavy ion irradiation

    International Nuclear Information System (INIS)

    Davidkova, M.; Pachnerova Brabcova, K; Stepan, V.; Vysin, L.; Sihver, L.; Incerti, S.

    2014-01-01

    Ionizing radiation induces in DNA strand breaks, damaged bases and modified sugars, which accumulate with increasing density of ionizations in charged particle tracks. Compared to isolated DNA damage sites, the biological toxicity of damage clusters can be for living cells more severe. We investigated the clustered DNA damage induced by protons (30 MeV) and high LET radiation (C 290 MeV/u and Fe 500 MeV/u) in pBR322 plasmid DNA. To distinguish between direct and indirect pathways of radiation damage, the plasmid was irradiated in pure water or in aqueous solution of one of the three scavengers (coumarin-3-carboxylic acid, dimethylsulfoxide, and glycylglycine). The goal of the contribution is the analysis of determined types of DNA damage in dependence on radiation quality and related contribution of direct and indirect radiation effects. The yield of double strand breaks (DSB) induced in the DNA plasmid-scavenger system by heavy ion radiation was found to decrease with increasing scavenging capacity due to reaction with hydroxyl radical, linearly with high correlation coefficients. The yield of non-DSB clusters was found to occur twice as much as the DSB. Their decrease with increasing scavenging capacity had lower linear correlation coefficients. This indicates that the yield of non-DSB clusters depends on more factors, which are likely connected to the chemical properties of individual scavengers. (authors)

  20. Re-estimating sample size in cluster randomized trials with active recruitment within clusters

    NARCIS (Netherlands)

    van Schie, Sander; Moerbeek, Mirjam

    2014-01-01

    Often only a limited number of clusters can be obtained in cluster randomised trials, although many potential participants can be recruited within each cluster. Thus, active recruitment is feasible within the clusters. To obtain an efficient sample size in a cluster randomised trial, the cluster

  1. Monte Carlo simulations of ionization potential depression in dense plasmas

    Czech Academy of Sciences Publication Activity Database

    Stránský, Michal

    2016-01-01

    Roč. 23, č. 1 (2016), 1-5, č. článku 012708. ISSN 1070-664X R&D Projects: GA MŠk LG15013 Institutional support: RVO:68378271 Keywords : Monte Carlo methods * aluminium * plasma temperature * computer modeling * ionization Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 2.115, year: 2016

  2. Ionizing radiation sensitivity of DNA polymerase lambda-deficient cells.

    NARCIS (Netherlands)

    Vermeulen, C.; Bertocci, B.; Begg, A.C.; Vens, C.

    2007-01-01

    Ionizing radiation induces a diverse spectrum of DNA lesions, including strand breaks and oxidized bases. In mammalian cells, ionizing radiation-induced lesions are targets of non-homologous end joining, homologous recombination, and base excision repair. In vitro assays show a potential involvement

  3. Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model

    International Nuclear Information System (INIS)

    Ayala, Regla; Martinez, Jose M.; Pappalardo, Rafael R.; Sanchez Marcos, Enrique

    2004-01-01

    The aim of this work is to compute the stabilization energy E stab (n) of [X(H 2 O) n ] - (X≡F, Br, and I for n=1-60) clusters from Monte Carlo simulations using first-principles ab initio potentials. Stabilization energy of [X(H 2 O) n ] - clusters is defined as the difference between the vertical photodeachment energy of the cluster and the electron affinity of the isolated halide. On one hand, a study about the relation between cluster structure and the E stab (n) value, as well as the dependence of the latter with temperature is performed, on the other hand, a test on the reliability of our recently developed first-principles halide ion-water interaction potentials is carried out. Two different approximations were applied: (1) the Koopmans' theorem and (2) calculation of the difference between the interaction energy of [X(H 2 O) n ] - and [X(H 2 O) n ] clusters using the same ab initio interaction potentials. The developed methodology allows for using the same interaction potentials in the case of the ionic and neutral clusters with the proviso that the charge of the halide anion was switched off in the latter. That is, no specific parametrization of the interaction potentials to fit the magnitude under study was done. The good agreement between our predicted E stab (n) and experimental data allows us to validate the first-principles interaction potentials developed elsewhere and used in this study, and supports the fact that this magnitude is mainly determined by electrostatic factors, which can be described by our interaction potentials. No relation between the value of E stab (n) and the structure of clusters has been found. The diversity of E stab (n) values found for different clusters with similar interaction energy indicates the need for statistical information to properly estimate the stabilization energy of the halide anions. The effect of temperature in the prediction of the E stab (n) is not significant as long as it was high enough to avoid

  4. Generalization of Rindler Potential at Cluster Scales in Randers-Finslerian Spacetime: a Possible Explanation of the Bullet Cluster 1E0657-558?

    Science.gov (United States)

    Chang, Zhe; Li, Ming-Hua; Lin, Hai-Nan; Li, Xin

    2012-12-01

    The data of the Bullet Cluster 1E0657-558 released on November 15, 2006 reveal that the strong and weak gravitational lensing convergence κ-map has an 8σ offset from the Σ-map. The observed Σ-map is a direct measurement of the surface mass density of the Intracluster medium (ICM) gas. It accounts for 83% of the averaged mass-fraction of the system. This suggests a modified gravity theory at large distances different from Newton's inverse-square gravitational law. In this paper, as a cluster scale generalization of Grumiller's modified gravity model (Phys. Rev. Lett.105 (2010) 211303), we present a gravity model with a generalized linear Rindler potential in Randers-Finslerian spacetime without invoking any dark matter. The galactic limit of the model is qualitatively consistent with the MOND and Grumiller's. It yields approximately the flatness of the rotational velocity profile at the radial distance of several kpcs and gives the velocity scales for spiral galaxies at which the curves become flattened. Plots of convergence κ for a galaxy cluster show that the peak of the gravitational potential has chances to lie on the outskirts of the baryonic mass center. Assuming an isotropic and isothermal ICM gas profile with temperature T = 14.8 keV (which is the center value given by observations), we obtain a good match between the dynamical mass MT of the main cluster given by collisionless Boltzmann equation and that given by the King β-model. We also consider a Randers+dark matter scenario and a Λ-CDM model with the NFW dark matter distribution profile. We find that a mass ratio η between dark matter and baryonic matter about 6 fails to reproduce the observed convergence κ-map for the isothermal temperature T taking the observational center value.

  5. Penning ionization processes studied by electron spectroscopy

    International Nuclear Information System (INIS)

    Yencha, A.J.

    1978-01-01

    The technique of measuring the kinetic energy of electrons ejected from atomic or molecular species as a result of collisional energy transfer between a metastable excited rare gas atom and an atom or molecule is known as Penning ionization spectroscopy. Like the analogous photoionization process of photoelectron spectroscopy, a considerable amount of information has been gained about the ionization potentials of numerous molecular systems. It is, in fact, through the combined analyses of photoelectron and Penning electron spectra that affords a probe of the particle-particle interactions that occur in the Penning process. In this paper a short survey of the phenomenon of Penning ionization, as studied by electron spectroscopy, will be presented as it pertains to the ionization processes of simple molecules by metastable excited atoms. (author)

  6. New spectroscopic tool for cluster science: Nonexponential laser fluence dependence of photofragmentation

    International Nuclear Information System (INIS)

    Haberland, H.; Issendorff, B.v.

    1996-01-01

    The photodestruction of Hg 7 ++ and Hg 9 ++ has been measured as a function of photon flux. A polarization dependent deviation from a purely exponential intensity decrease was observed in both cases. This effect, which in essence is an alignment phenomenon, can be used to characterize dissociating electronic transitions of molecules and clusters. For the clusters studied it is due to a one-dimensional transition dipole moment having a fixed direction within the cluster. The effect is expected to play a role in many photoabsorption experiments where molecule/cluster ionization or fragmentation is studied under high photon fluxes. copyright 1996 The American Physical Society

  7. Quantum-Mechanical Calculation of Ionization-Potential Lowering in Dense Plasmas

    Directory of Open Access Journals (Sweden)

    Sang-Kil Son (손상길

    2014-07-01

    Full Text Available The charged environment within a dense plasma leads to the phenomenon of ionization-potential depression (IPD for ions embedded in the plasma. Accurate predictions of the IPD effect are of crucial importance for modeling atomic processes occurring within dense plasmas. Several theoretical models have been developed to describe the IPD effect, with frequently discrepant predictions. Only recently, first experiments on IPD in Al plasma have been performed with an x-ray free-electron laser, where their results were found to be in disagreement with the widely used IPD model by Stewart and Pyatt. Another experiment on Al, at the Orion laser, showed disagreement with the model by Ecker and Kröll. This controversy shows a strong need for a rigorous and consistent theoretical approach to calculate the IPD effect. Here, we propose such an approach: a two-step Hartree-Fock-Slater model. With this parameter-free model, we can accurately and efficiently describe the experimental Al data and validate the accuracy of standard IPD models. Our model can be a useful tool for calculating atomic properties within dense plasmas with wide-ranging applications to studies on warm dense matter, shock experiments, planetary science, inertial confinement fusion, and nonequilibrium plasmas created with x-ray free-electron lasers.

  8. Wavefunction effects in inner shell ionization of light atoms by protons

    International Nuclear Information System (INIS)

    Aashamar, K.; Amundsen, P.A.

    An efficient computer code for calculating the impact parameter distribution of atomic ionization probabilities caused by charged particle impact, has been developed. The programme is based on the semiclassical approximation, and it allows the use of an arbitrary atomic central potential for deriving the one-electron orbitals that form the basis for the description of the atomic states. Extensive calculations are reported for proton induced K-shell ionization in carbon and neon, covering energies in the range 0.1-10 MeV. Some calculations on proton-argon L-shell ionization are also reported. Comparison of the results obtained using (screened) hydrogenic potentials and the recently reported energy- optimized effective atomic central potentials, respectively demonstrates that wavefunction effects are generally important for inner-shell ionization of light atoms. The agreement between theory and experiment in the K-shell case is improved for fast collisions upon using better wavefunctions. (Auth.)

  9. Spin and Angular Momentum in Strong-Field Ionization

    Science.gov (United States)

    Trabert, D.; Hartung, A.; Eckart, S.; Trinter, F.; Kalinin, A.; Schöffler, M.; Schmidt, L. Ph. H.; Jahnke, T.; Kunitski, M.; Dörner, R.

    2018-01-01

    The spin polarization of electrons from multiphoton ionization of Xe by 395 nm circularly polarized laser pulses at 6 ×1013 W /cm2 has been measured. At this photon energy of 3.14 eV the above-threshold ionization peaks connected to Xe+ ions in the ground state (J =3 /2 , ionization potential Ip=12.1 eV ) and the first excited state (J =1 /2 , Ip=13.4 eV ) are clearly separated in the electron energy distribution. These two combs of above-threshold ionization peaks show opposite spin polarizations. The magnitude of the spin polarization is a factor of 2 higher for the J =1 /2 than for the J =3 /2 final ionic state. In turn, the data show that the ionization probability is strongly dependent on the sign of the magnetic quantum number.

  10. Communication: electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters.

    Science.gov (United States)

    Zobel, J Patrick; Kryzhevoi, Nikolai V; Pernpointner, Markus

    2014-04-28

    In this work we study the influence of relativistic effects, in particular spin-orbit coupling, on electronic decay processes in KrXe2 clusters of various geometries. For the first time it is shown that inclusion of spin-orbit coupling has decisive influence on the accessibility of a specific decay pathway in these clusters. The radiationless relaxation process is initiated by a Kr 4s ionization followed by an electron transfer from xenon to krypton and a final second ionization of the system. We demonstrate the existence of competing electronic decay pathways depending in a subtle way on the geometry and level of theory. For our calculations a fully relativistic framework was employed where omission of spin-orbit coupling leads to closing of two decay pathways. These findings stress the relevance of an adequate relativistic description for clusters with heavy elements and their fragmentation dynamics.

  11. Concept of an ionizing time-domain matter-wave interferometer

    OpenAIRE

    Nimmrichter, Stefan; Haslinger, Philipp; Hornberger, Klaus; Arndt, Markus

    2011-01-01

    We discuss the concept of an all-optical and ionizing matter-wave interferometer in the time domain. The proposed setup aims at testing the wave nature of highly massive clusters and molecules, and it will enable new precision experiments with a broad class of atoms, using the same laser system. The propagating particles are illuminated by three pulses of a standing ultraviolet laser beam, which detaches an electron via efficient single photon-absorption. Optical gratings may have periods as ...

  12. Exploring the Potential of Different-Sized Supported Subnanometer Pt Clusters as Catalysts for Wet Chemical Applications

    KAUST Repository

    Rondelli, Manuel

    2017-05-10

    The use of physicochemical preparation techniques of metal clusters in the ultrahigh vacuum (UHV) allows for high control of cluster nuclearity and size distribution for fundamental studies in catalysis. Surprisingly, the potential of these systems as catalysts for organic chemistry transformations in solution has not been explored. To this end, single Pt atoms and Pt clusters with two narrow size distributions were prepared in the UHV and applied for the hydrogenation of p-chloronitrobenzene to p-chloroaniline in ethanol. Following the observation of very high catalytic turnovers (approaching the million molecules of p-nitroaniline formed per Pt cluster) and of size-dependent activity, this work addresses fundamental questions with respect to the suitability of these systems as heterogeneous catalysts for the conversion of solution-phase reagents. For this purpose, we employ scanning transmission electron microscopy (STEM) and X-ray photoelectron spectroscopy (XPS) characterization before and after reaction to assess the stability of the clusters on the support and the question of heterogeneity versus homogeneity in the catalytic process.

  13. Electron scattering in large water clusters from photoelectron imaging with high harmonic radiation.

    Science.gov (United States)

    Gartmann, Thomas E; Hartweg, Sebastian; Ban, Loren; Chasovskikh, Egor; Yoder, Bruce L; Signorell, Ruth

    2018-06-06

    Low-energy electron scattering in water clusters (H2O)n with average cluster sizes of n < 700 is investigated by angle-resolved photoelectron spectroscopy using high harmonic radiation at photon energies of 14.0, 20.3, and 26.5 eV for ionization from the three outermost valence orbitals. The measurements probe the evolution of the photoelectron anisotropy parameter β as a function of cluster size. A remarkably steep decrease of β with increasing cluster size is observed, which for the largest clusters reaches liquid bulk values. Detailed electron scattering calculations reveal that neither gas nor condensed phase scattering can explain the cluster data. Qualitative agreement between experiment and simulations is obtained with scattering calculations that treat cluster scattering as an intermediate case between gas and condensed phase scattering.

  14. Investigation of {sup 16}O+{sup 12}C refractive elastic scattering using the α-cluster model potential

    Energy Technology Data Exchange (ETDEWEB)

    Hassanain, Mahmoud A. [King Khalid University, Department of Physics, Abha (Saudi Arabia); Assiut University, Department of Physics, New-Valley Faculty of Science, Assiut (Egypt)

    2016-01-15

    Differential cross-section of the {sup 16}O+{sup 12}C elastic scattering at E{sub lab} = 132, 181, 200, 260, 300, 608 and 1503MeV has been reanalyzed in the framework of double-folding cluster (DFC1) potential over a wide angular range which cover both diffractive and refractive regions. Based upon the α-cluster structure of both colliding nuclei, the real DFC1 optical potential has been generated by using α-α effective interaction and new cluster modified Gaussian (CMGD) of target and projectile has also been extracted. Successful descriptions of the data were obtained over the full measured angular range at all considered energies. The results have been compared with the findings obtained by using the phenomenological approach as well as experimental data. Furthermore, the consistency between the real and imaginary volume integrals is checked by the dispersion relation and the total reaction cross-section has also been investigated. (orig.)

  15. Laser-enhanced ionization spectroscopy around the ionization limit

    International Nuclear Information System (INIS)

    Axner, O.; Berglind, T.; Sjoestroem, S.

    1986-01-01

    Laser-induced photoionization and Laser-Enhanced collision Ionization (LEI) of Na, Tl, and Li in flames are detected by measuring the production of charges following a laser excitation. The ionization signal is investigated for excitations of the atoms from lower lying states both to Rydberg states close to the ionization limit, as well as to continuum states, i.e. the process of collision ionization is compared with that of photoionization. The qualitative behaviour of the ionization signal when scanning across the ionization limit is studied. It is shown that the ionization signal has a smooth behaviour when passing from bound states into continuum states. The laser-induced photoionization signal strength of atoms in flames is both calculated and measured and a good agreement is obtained. A calculation of wavelength dependent photoionization signal strengths for a number of elements is also presented. Photoionization is used to determine flame- and geometry-dependent parameters. An implication of photoionization in connection with LEI spectrometry for trace element analysis is that there will be a significant increase in background noise if the sample contains high concentrations of easily photoionizing elements and short wavelength light is used. (orig.)

  16. THE VERY MASSIVE STAR CONTENT OF THE NUCLEAR STAR CLUSTERS IN NGC 5253

    Energy Technology Data Exchange (ETDEWEB)

    Smith, L. J. [Space Telescope Science Institute and European Space Agency, 3700 San Martin Drive, Baltimore, MD 21218 (United States); Crowther, P. A. [Department of Physics and Astronomy, University of Sheffield, Sheffield S3 7RH (United Kingdom); Calzetti, D. [Department of Astronomy, University of Massachusetts—Amherst, Amherst, MA 01003 (United States); Sidoli, F., E-mail: lsmith@stsci.edu [London Centre for Nanotechnology, University College London, London WC1E 6BT (United Kingdom)

    2016-05-20

    The blue compact dwarf galaxy NGC 5253 hosts a very young starburst containing twin nuclear star clusters, separated by a projected distance of 5 pc. One cluster (#5) coincides with the peak of the H α emission and the other (#11) with a massive ultracompact H ii region. A recent analysis of these clusters shows that they have a photometric age of 1 ± 1 Myr, in apparent contradiction with the age of 3–5 Myr inferred from the presence of Wolf-Rayet features in the cluster #5 spectrum. We examine Hubble Space Telescope ultraviolet and Very Large Telescope optical spectroscopy of #5 and show that the stellar features arise from very massive stars (VMSs), with masses greater than 100 M {sub ⊙}, at an age of 1–2 Myr. We further show that the very high ionizing flux from the nuclear clusters can only be explained if VMSs are present. We investigate the origin of the observed nitrogen enrichment in the circumcluster ionized gas and find that the excess N can be produced by massive rotating stars within the first 1 Myr. We find similarities between the NGC 5253 cluster spectrum and those of metal-poor, high-redshift galaxies. We discuss the presence of VMSs in young, star-forming galaxies at high redshift; these should be detected in rest-frame UV spectra to be obtained with the James Webb Space Telescope . We emphasize that population synthesis models with upper mass cutoffs greater than 100 M {sub ⊙} are crucial for future studies of young massive star clusters at all redshifts.

  17. Photodissociation of Cr(CO) within methanol clusters: Observation of an isotope effect

    International Nuclear Information System (INIS)

    Peifer, W.R.; Garvey, J.F.

    1991-01-01

    Mixed van der Waals clusters containing Cr(CO) 6 and methanol are generated in the free-jet expansion of a pulsed beam of seeded helium and subjected to 248-nm multiphoton ionization (MPI), and the product ions are analyzed by time-of-flight mass spectrometry. The authors find that the multiphoton dissociation and ionization dynamics of solvated Cr(CO) 6 are strikingly different from those of the naked molecule. Two principle sequences of heterocluster ions are identified in the mass spectrum: a minor sequence with the empirical formula, S n Cr(CO) x + (x = 5,6), where S is a methanol molecule, and a major sequence with the empirical formula, S n Cr(CO) x + (x = 0,1,2). Implications are discussed regarding the general utility of MPI as a probe of the electronic structure and reactivity within van der Waals clusters

  18. Bipolar Mass Spectrometry of Labile Coordination Complexes, Redox Active Inorganic Compounds, and Proteins Using a Glass Nebulizer for Sonic-Spray Ionization

    Science.gov (United States)

    Antonakis, Manolis M.; Tsirigotaki, Alexandra; Kanaki, Katerina; Milios, Constantinos J.; Pergantis, Spiros A.

    2013-08-01

    In this study, we report on the development of a novel nebulizer configuration for sonic-spray ionization (SSI) mass spectrometry (MS), more specifically for a version of SSI that is referred to as Venturi easy ambient sonic-spray ionization (V-EASI) MS. The developed nebulizer configuration is based on a commercially available pneumatic glass nebulizer that has been used extensively for aerosol formation in atomic spectrometry. In the present study, the nebulizer was modified in order to achieve efficient V-EASI-MS operation. Upon evaluating this system, it has been demonstrated that V-EASI-MS offers some distinct advantages for the analysis of coordination compounds and redox active inorganic compounds over the predominantly used electrospray ionization (ESI) technique. Such advantages, for this type of compounds, are demonstrated here for the first time. More specifically, a series of labile heptanuclear heterometallic [CuII 6LnIII] clusters held together with artificial amino acid ligands, in addition to easily oxidized inorganic oxyanions of selenium and arsenic, were analyzed. The observed advantages pertain to V-EASI appearing to be a "milder" ionization source than ESI, not requiring electrical potentials for gas phase ion formation, thus eliminating the possibility of unwanted redox transformations, allowing for the "simultaneous" detection of negative and positive ions (bipolar analysis) without the need to change source ionization conditions, and also not requiring the use of syringes and delivery pumps. Because of such features, especially because of the absence of ionization potentials, EASI can be operated with minimal requirements for source parameter optimization. We observed that source temperature and accelerating voltage do not seem to affect labile compounds to the extent they do in ESI-MS. In addition, bipolar analysis of proteins was demonstrated here by acquiring both positive and negative ion mass spectra from the same protein solutions

  19. ON THE ORIGIN OF THE EXTENDED Hα FILAMENTS IN COOLING FLOW CLUSTERS

    International Nuclear Information System (INIS)

    McDonald, Michael; Veilleux, Sylvain; Mushotzky, Richard; Rupke, David S. N.

    2010-01-01

    We present a high spatial resolution Hα survey of 23 cooling flow clusters using the Maryland Magellan Tunable Filter, covering 1-2 orders of magnitude in cooling rate, dM/dt, temperature, and entropy. We find that 8/23 (35%) of our clusters have complex, filamentary morphologies at Hα, while an additional 7/23 (30%) have marginally extended or nuclear Hα emission, in general agreement with previous studies of line emission in cooling flow cluster brightest cluster galaxies. A weak correlation between the integrated near-UV luminosity and the Hα luminosity is also found for our complete sample with a large amount of scatter about the expected relation for photoionization by young stars. We detect Hα emission out to the X-ray cooling radius, but no further, in several clusters and find a strong correlation between the Hα luminosity contained in filaments and the X-ray cooling flow rate of the cluster, suggesting that the warm ionized gas is linked to the cooling flow. Furthermore, we detect a strong enhancement in the cooling properties of the intracluster medium (ICM) coincident with the Hα emission, compared to the surrounding ICM at the same radius. While the filaments in a few clusters may be entrained by buoyant radio bubbles, in general, the radially infalling cooling flow model provides a better explanation for the observed trends. The correlation of the Hα and X-ray properties suggests that conduction may be important in keeping the filaments ionized. The thinness of the filaments suggests that magnetic fields are an important part of channeling the gas and shielding it from the surrounding hot ICM.

  20. Studies of ground-state dynamics in isolated species by ionization-detected stimulated Raman techniques

    Energy Technology Data Exchange (ETDEWEB)

    Felker, P.M. [Univ. of California, Los Angeles (United States)

    1993-12-01

    First, the author aims to develop methods of nonlinear Raman spectroscopy for application in studies of sparse samples. Second, the author wishes to apply such methods to structural and dynamical studies of species (molecules, complexes, and clusters) in supersonic molecular beams. In the past year, the author has made progress in several areas. The first pertains to the application of mass-selective ionization-detected stimulated Raman spectroscopies (IDSRS) to the size-specific vibrational spectroscopy of solute-solvent{sub n} clusters. The second involves the application of IDSRS methods to studies of jet-cooled benzene clusters. The third pertains to the use of IDSRS methods in the study of intermolecular vibrational transitions in van der Waals complexes.

  1. Assessing the sensitivity of benzene cluster cation chemical ionization mass spectrometry toward a wide array of biogenic volatile organic compounds

    Science.gov (United States)

    Lavi, Avi; Vermeuel, Michael; Novak, Gordon; Bertram, Timothy

    2017-04-01

    Chemical ionization mass spectrometry is a real-time, sensitive and selective measurement technique for the detection of volatile organic compounds (VOCs). The benefits of CIMS technology make it highly suitable for field measurements that requires fast (10Hz and higher) response rates, such as the study of surface-atmosphere exchange processes by the eddy covariance method. The use of benzene cluster cations as a regent ion was previously demonstrated as a sensitive and selective method for the detection of select biogenic VOCs (e.g. isoprene, monoterpenes and sesquiterpenes) [Kim et al., 2016; Leibrock and Huey, 2000]. Quantitative analysis of atmospheric trace gases necessitates calibration for each analyte as a function of atmospheric conditions. We describe a custom designed calibration system, based on liquid evaporation, for determination of the sensitivity of the benzene-CIMS to a wide range of organic compounds at atmospherically relevant mixing ratios (volatile organic compounds, Atmos Meas Tech, 9(4), 1473-1484, doi:10.5194/amt-9-1473-2016. Leibrock, E., and L. G. Huey (2000), Ion chemistry for the detection of isoprene and other volatile organic compounds in ambient air, Geophys Res Lett, 27(12), 1719-1722, doi:Doi 10.1029/1999gl010804.

  2. Generation of Multicharged Krypton Ions in Nanosecond Laser Ionization of Krypton Beam%纳秒激光电离产生Kr17+的研究

    Institute of Scientific and Technical Information of China (English)

    罗晓琳; 孔祥蕾; 牛冬梅; 渠洪波; 李海洋

    2004-01-01

    Up to Kr17+ muhicharged krypton ions have been observed in time-of-flight mass spectrum by a 25 ns Nd-YAG 1. 064 μm laser at laser intensity about 1012 W/cm2. Experimental results indicate that the muhicharged ions appear only when the laser interacts with the middle part of the pulsed beam, and the intensities of the multi charged ions increase dramatically by increasing the backing pressure of Kr gas, which indicates that the clusters in the beam is essential to the production of muhicharged ions. From the experimental results, it is concluded that the cluster is ionized via multiphoton ionization and forms a nanoplasma ball, which can absorb the laser resonantly to further ionize the single charge ion to the high charge state.

  3. Tomographic scanning apparatus with ionization detector means

    International Nuclear Information System (INIS)

    1981-01-01

    This patent specification describes a tomographic scanning apparatus using a fan beam and digital output signal. Particular reference is made to the gas-pressurized ionization detector chamber, consisting of an array of side-by-side elongate ionization detection cells, the principal axis of each of the said cells being oriented along a radius extending towards the radiation source, and connection means for applying potentials across the cells for taking their output signals. (U.K.)

  4. Supported quantum clusters of silver as enhanced catalysts for reduction

    Directory of Open Access Journals (Sweden)

    Leelavathi Annamalai

    2011-01-01

    Full Text Available Abstract Quantum clusters (QCs of silver such as Ag7(H2MSA7, Ag8(H2MSA8 (H2MSA, mercaptosuccinic acid were synthesized by the interfacial etching of Ag nanoparticle precursors and were loaded on metal oxide supports to prepare active catalysts. The supported clusters were characterized using high resolution transmission electron microscopy, scanning electron microscopy, X-ray photoelectron spectroscopy, and laser desorption ionization mass spectrometry. We used the conversion of nitro group to amino group as a model reaction to study the catalytic reduction activity of the QCs. Various aromatic nitro compounds, namely, 3-nitrophenol (3-np, 4-nitrophenol (4-np, 3-nitroaniline (3-na, and 4-nitroaniline (4-na were used as substrates. Products were confirmed using UV-visible spectroscopy and electrospray ionization mass spectrometry. The supported QCs remained active and were reused several times after separation. The rate constant suggested that the reaction followed pseudo-first-order kinetics. The turn-over frequency was 1.87 s-1 per cluster for the reduction of 4-np at 35°C. Among the substrates investigated, the kinetics followed the order, SiO2 > TiO2 > Fe2O3 > Al2O3.

  5. Time-series clustering of gene expression in irradiated and bystander fibroblasts: an application of FBPA clustering

    Directory of Open Access Journals (Sweden)

    Markatou Marianthi

    2011-01-01

    Full Text Available Abstract Background The radiation bystander effect is an important component of the overall biological response of tissues and organisms to ionizing radiation, but the signaling mechanisms between irradiated and non-irradiated bystander cells are not fully understood. In this study, we measured a time-series of gene expression after α-particle irradiation and applied the Feature Based Partitioning around medoids Algorithm (FBPA, a new clustering method suitable for sparse time series, to identify signaling modules that act in concert in the response to direct irradiation and bystander signaling. We compared our results with those of an alternate clustering method, Short Time series Expression Miner (STEM. Results While computational evaluations of both clustering results were similar, FBPA provided more biological insight. After irradiation, gene clusters were enriched for signal transduction, cell cycle/cell death and inflammation/immunity processes; but only FBPA separated clusters by function. In bystanders, gene clusters were enriched for cell communication/motility, signal transduction and inflammation processes; but biological functions did not separate as clearly with either clustering method as they did in irradiated samples. Network analysis confirmed p53 and NF-κB transcription factor-regulated gene clusters in irradiated and bystander cells and suggested novel regulators, such as KDM5B/JARID1B (lysine (K-specific demethylase 5B and HDACs (histone deacetylases, which could epigenetically coordinate gene expression after irradiation. Conclusions In this study, we have shown that a new time series clustering method, FBPA, can provide new leads to the mechanisms regulating the dynamic cellular response to radiation. The findings implicate epigenetic control of gene expression in addition to transcription factor networks.

  6. Excitation of chiral molecules and their hydrated by clusters by R2PI studies

    International Nuclear Information System (INIS)

    Satta, M.; Piccirillo, S.; Scuderia, D.; Paladini, A.; Della Vedova, L.; Filippi, A.; Speranza, M.; Giardini, A.

    2002-01-01

    Molecular clusters play a key role in the molecular scale explanation of macroscopic phenomena, being in between the isolated gas phase and the condensed phase. Thus, allowing to obtain information on intermolecular forces simply by studying the physicochemical properties of isolated clusters and to extend them macroscopic systems. A comprehensive study of the short-range forces operating in the molecular complexes between several chiral aromatic alcohols (M) and water (solv), through the application of mass resolved REMPI technique is reported. The experimental setup was composed by a supersonic molecular beam, two Nd-YAG pumped dye lasers and a time of flight mass spectrometer. The photoionization efficiency curves were obtained as follows: a) the first exciting laser (hv 1 ) was tuned on the S 1 0 transition of the species of interest; b) the laser intensity is lowered to about 1 % of the initial fluence to minimize the hv 1 absorption; c)a second laser (hv 2 ) is scanned through the cluster ionization and fragmentation threshold regions. The binding energy of the M-solv adduct was computed from the differences between its dissociative ionization threshold and the ionization threshold of bare M. The mass-resolved one colour R2PI excitation spectra of l-tetralol (THN R ), THN R -H 2 O, l i ndanol (I R ) and I R -H 2 O are given. (nevyjel)

  7. Double ionization of molecule H2 in intense ultrashort laser fields

    International Nuclear Information System (INIS)

    Le, Thu-Thuy; Nguyen, Ngoc-Ty

    2015-01-01

    By solving numerically the time-dependent Schrödinger equation (TDSE), we have calculated the double ionization probability when a vibrating hydrogen molecule interacts with intense ultrashort laser pulses. The results show that in the case of vibrating nuclei the double ionization probability is higher than that of the fixed nuclei. Additionally, the double ionization probability is larger if the molecule is vibrating in a higher level. This is due to the decreasing of ionization potential when the inter-nuclei separation increases. (paper)

  8. Ionization effects in electronic inner-shells of ionized atoms

    International Nuclear Information System (INIS)

    Shchornak, G.

    1983-01-01

    A review of the atomic physics of ionization atoms has been presented. Interaction and structure effects in atomic shells, correlated to the occurrence of vacancies in several subshells of the atom have been considered. The methods of calculations of atomic states and wave functions have been reviewed. The energy shift of characteristic X-rays is discussed as a function of the ionization stage of the atom. The influence of inner and outer-shell vacancies on the energy of the X-rays is shown in detail. The influence of chemical effects on the parameters of X-rays is also taken into account. Further on, the change of transition probabilities in radiative and non-radiative transitions by changing stage of ionization is discussed; and among them the leading part of Auger and Coster-Kronig transitions by the arearrangement of the atomic states is shown. The influence of non-radiative electronic transitions on ionization cross-sections for multiple ionization is discussed. Using these results, ionization cross-sections for direct and indirect processes for several ionization stages are given

  9. Evaluation of Potential Locations for Siting Small Modular Reactors near Federal Energy Clusters to Support Federal Clean Energy Goals

    Energy Technology Data Exchange (ETDEWEB)

    Belles, Randy J. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Omitaomu, Olufemi A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2014-09-01

    Geographic information systems (GIS) technology was applied to analyze federal energy demand across the contiguous US. Several federal energy clusters were previously identified, including Hampton Roads, Virginia, which was subsequently studied in detail. This study provides an analysis of three additional diverse federal energy clusters. The analysis shows that there are potential sites in various federal energy clusters that could be evaluated further for placement of an integral pressurized-water reactor (iPWR) to support meeting federal clean energy goals.

  10. Improving cluster-based methods for investigating potential for insect pest species establishment: region-specific risk factors

    Directory of Open Access Journals (Sweden)

    Michael J. Watts

    2011-09-01

    Full Text Available Existing cluster-based methods for investigating insect species assemblages or profiles of a region to indicate the risk of new insect pest invasion have a major limitation in that they assign the same species risk factors to each region in a cluster. Clearly regions assigned to the same cluster have different degrees of similarity with respect to their species profile or assemblage. This study addresses this concern by applying weighting factors to the cluster elements used to calculate regional risk factors, thereby producing region-specific risk factors. Using a database of the global distribution of crop insect pest species, we found that we were able to produce highly differentiated region-specific risk factors for insect pests. We did this by weighting cluster elements by their Euclidean distance from the target region. Using this approach meant that risk weightings were derived that were more realistic, as they were specific to the pest profile or species assemblage of each region. This weighting method provides an improved tool for estimating the potential invasion risk posed by exotic species given that they have an opportunity to establish in a target region.

  11. Epidemiology and ionizing radiations

    International Nuclear Information System (INIS)

    Bourguignon, M.; Masse, R.; Slama, R.; Spira, A.; Timarche, M.; Laurier, D.; Billon, S.; Rogel, A.; Telle Lamberton, M.; Catelinois, O.; Thierry, I.; Grosche, B.; Ron, E.; Vathaire, F. de; Cherie Challine, L.; Donadieu, J.; Pirard, Ph.; Bloch, J.; Setbon, M.

    2004-01-01

    The ionizing radiations have effects on living being. The determinist effects appear since a threshold of absorbed dose of radiation is reached. In return, the stochastic effects of ionizing radiations are these ones whom apparition cannot be described except in terms of probabilities. They are in one hand, cancers and leukemia, on the other hand, lesions of the genome potentially transmissible to the descendants. That is why epidemiology, defined by specialists as the science that studies the frequency and distribution of illness in time and space, the contribution of factors that determine this frequency and this distribution among human populations. This issue gathers and synthesizes the knowledge and examines the difficulties of methodologies. It allows to give its true place to epidemiology. (N.C.)

  12. The potential for expanding inter-cluster cooperation between the ship-building industries of Estonia, Finland, and North-West Russia

    Directory of Open Access Journals (Sweden)

    Laaksonen Eini

    2013-01-01

    Full Text Available The shipbuilding industry clusters in the Eastern Baltic Sea region, i. e. Estonia, Finland and North-West Russia, may benefit significantly from increased mutual cooperation; however, the international networks between the clusters are still poorly developed. The aim of this article is to analyse the preconditions for cluster internationalization between these clusters, which are rather different but complementary in terms of skills. The research material for this desk study was collected from various sources, including journal articles, media, research reports, and other publications. The results of the study indicate that the increasing cooperation within the triangle of these clusters has a significant potential in terms of combining different areas of expertise and creating a multidimensional maritime industry hub in the region. However, differences in the cluster structure and development stages lead to certain difficulties in achieving these objectives. In conclusion, the authors identify the factors both facilitating and inhibiting networking between the three clusters. This study provides a platform for further research focusing on the factors identified and gives ideas for public discussion on increased inter-cluster cooperation.

  13. The potential for expanding inter-cluster cooperation between the ship-building industries of Estonia, Finland, and North-West Russia

    Directory of Open Access Journals (Sweden)

    Laaksonen Eini

    2013-12-01

    Full Text Available The shipbuilding industry clusters in the Eastern Baltic Sea region, i. e. Estonia, Finland and North-West Russia, may benefit significantly from increased mutual cooperation; however, the international networks between the clusters are still poorly developed. The aim of this article is to analyse the preconditions for cluster internationalization between these clusters, which are rather different but complementary in terms of skills. The research material for this desk study was collected from various sources, including journal articles, media, research reports, and other publications. The results of the study indicate that the increasing cooperation within the triangle of these clusters has a significant potential in terms of combining different areas of expertise and creating a multidimensional maritime industry hub in the region. However, differences in the cluster structure and development stages lead to certain difficulties in achieving these objectives. In conclusion, the authors identify the factors both facilitating and inhibiting networking between the three clusters. This study provides a platform for further research focusing on the factors identified and gives ideas for public discussion on increased inter-cluster cooperation.

  14. Associative Ionization of Excited Sodium Species with Various Ligands: Assessing Relative Bonding Strengths of Ion-ligand Interactions

    Czech Academy of Sciences Publication Activity Database

    Gilligan, J. J.; McCunn, L. R.; Leskiw, B. D.; Herman, Zdeněk; Castleman Jr., A. W.

    2001-01-01

    Roč. 204, 1/3 (2001), s. 247-253 ISSN 1387-3806 Institutional research plan: CEZ:AV0Z4040901 Keywords : associative ionization * cluster ions * sodium bonding energies Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.176, year: 2001

  15. Resonantly enhanced collisional ionization measurements of radionuclides

    International Nuclear Information System (INIS)

    Whitaker, T.J.; Bushaw, B.A.; Gerke, G.K.

    1986-01-01

    The authors developed a new laser technique to analyze for radionuclides at extremely low levels. The technique, called resonantly enhanced collisional ionization (RECI), uses two nitrogen-laser pumped dye lasers to excite the target isotope to a high-energy Rydberg state. Atoms in these Rydberg states (within a few hundred wavenumbers in energy from the ionization threshold) efficiently ionize upon colliding with an inert gas and the ions can be detected by conventional means. The principal advantage of resonantly-enhanced collisional ionization is the extreme sensitivity coupled with its relative simplicity and low cost. Actinides typically have an ionization potential of about 6eV (uranium I.P. = 6.2 eV, plutonium I.P. = 5.7 eV). Two-step laser excitation to a state just below threshold requires wavelengths in the blue region of the visible spectrum. They showed that when both steps in the excitation process are resonant steps, relatively low-power lasers can populate the Rydberg state with almost unit efficiency. This is because the resonant excitations have much larger cross-sections than do photoionization processes. They also demonstrated that a few torr of a buffer gas will cause most of the excited-state atoms to be ionized

  16. Acceleration of electrons and supplementary ionization during parametrical plasma heating

    International Nuclear Information System (INIS)

    Grach, S.M.; Mityakov, N.A.; Trakhtengerts, V.Yu.; AN SSSR, Gor'kij. Inst. Prikladnoj Fiziki)

    1986-01-01

    Acceleration of electrons by plasma waves in partially ionized plasma is considered with provision for the effects of turbulent scattering and formation of secondary electrons, which are produced in the process of electron shock ionization. It is shown that the avalanche density growth of electrons accelerated up to 1-2 ionization potential (instability) takes place beginning from some critical density of plasma waves. Density of fast electrons is found out along with plasma wave energy density at the stage of instability saturation. Additional concentration of a background plasma, which manifests itself due to ionization, is evaluated

  17. Comparison of Atmospheric Pressure Chemical Ionization and Field Ionization Mass Spectrometry for the Analysis of Large Saturated Hydrocarbons.

    Science.gov (United States)

    Jin, Chunfen; Viidanoja, Jyrki; Li, Mingzhe; Zhang, Yuyang; Ikonen, Elias; Root, Andrew; Romanczyk, Mark; Manheim, Jeremy; Dziekonski, Eric; Kenttämaa, Hilkka I

    2016-11-01

    Direct infusion atmospheric pressure chemical ionization mass spectrometry (APCI-MS) was compared to field ionization mass spectrometry (FI-MS) for the determination of hydrocarbon class distributions in lubricant base oils. When positive ion mode APCI with oxygen as the ion source gas was employed to ionize saturated hydrocarbon model compounds (M) in hexane, only stable [M - H] + ions were produced. Ion-molecule reaction studies performed in a linear quadrupole ion trap suggested that fragment ions of ionized hexane can ionize saturated hydrocarbons via hydride abstraction with minimal fragmentation. Hence, APCI-MS shows potential as an alternative of FI-MS in lubricant base oil analysis. Indeed, the APCI-MS method gave similar average molecular weights and hydrocarbon class distributions as FI-MS for three lubricant base oils. However, the reproducibility of APCI-MS method was found to be substantially better than for FI-MS. The paraffinic content determined using the APCI-MS and FI-MS methods for the base oils was similar. The average number of carbons in paraffinic chains followed the same increasing trend from low viscosity to high viscosity base oils for the two methods.

  18. Analysis of mixed nitric oxide - Water clusters by complementary ionization methods

    Czech Academy of Sciences Publication Activity Database

    Šmídová, Daniela; Lengyel, Jozef; Kočišek, Jaroslav; Pysanenko, Andriy; Fárník, Michal

    2017-01-01

    Roč. 421, OCT 2017 (2017), s. 144-149 ISSN 1387-3806 R&D Projects: GA ČR(CZ) GA17-04068S Institutional support: RVO:61388955 Keywords : Cluster mass spectrometry * Atmospheric aerosols * Electron attachment Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 1.702, year: 2016

  19. Identification of protein biomarkers in Dupuytren's contracture using surface enhanced laser desorption ionization time-of-flight mass spectrometry (SELDI-TOF-MS).

    Science.gov (United States)

    O'Gorman, David; Howard, Jeffrey C; Varallo, Vincenzo M; Cadieux, Peter; Bowley, Erin; McLean, Kris; Pak, Brian J; Gan, Bing Siang

    2006-06-01

    To study the protein expression profiles associated with Dupuytren's contracture (DC) to identify potential disease protein biomarkers (PBM) using a proteomic technology--Surface Enhanced Laser Desorption/Ionization Time-of-Flight Mass Spectrometry (SELDI-TOF-MS). Normal and disease palmar fascia from DC patients were analyzed using Ciphergen's SELDI-TOF-MS Protein Biological System II (PBSII) ProteinChip reader. Analysis of the resulting SELDI-TOF spectra was carried out using the peak cluster analysis program (BioMarker Wizard, Ciphergen). Common peak clusters were then filtered using a bootstrap algorithm called SAM (Significant Analysis of Microarrays) for increased fidelity in our analysis. Several differentially expressed low molecular weight (mass standard deviation for both methods of biomarker-rich low molecular weight region of the human proteome. Application of such novel technology may help clinicians to focus on specific molecular abnormalities in diseases with no known molecular pathogenesis, and uncover therapeutic and/or diagnostic targets.

  20. Wiggler magnetic field assisted third harmonic generation in expanding clusters

    Science.gov (United States)

    Vij, Shivani

    2018-04-01

    A simple theoretical model is constructed to study the wiggler magnetic field assisted third harmonic generation of intense short pulse laser in a cluster in its expanding phase. The ponderomotive force of laser causes density perturbations in cluster electron density which couples with wiggler magnetic field to produce a nonlinear current that generates transverse third harmonic. An intense short pulse laser propagating through a gas embedded with atomic clusters, converts it into hot plasma balls via tunnel ionization. Initially, the electron plasma frequency inside the clusters ω pe > \\sqrt{3}{ω }1 (with ω 1 being the frequency of the laser). As the cluster expands under Coulomb force and hydrodynamic pressure, ω pe decreases to \\sqrt{3}{ω }1. At this time, there is resonant enhancement in the efficiency of the third harmonic generation. The efficiency of third harmonic generation is enhanced due to cluster plasmon resonance and by phase matching due to wiggler magnetic field. The effect of cluster size on the expansion rate is studied to observe that the clusters of different radii would expand differently. The impact of laser intensity and wiggler magnetic field on the efficiency of third harmonic generation is also explored.

  1. Communication: IR spectroscopy of neutral transition metal clusters through thermionic emission

    NARCIS (Netherlands)

    Lapoutre, V. J. F.; Haertelt, M.; Meijer, G.; Fielicke, A.; Bakker, J. M.

    2013-01-01

    The resonant multiple photon excitation of neutral niobium clusters using tunable infrared (IR) radiation leads to thermionic emission. By measuring the mass-resolved ionization yield as a function of IR wavenumber species selective IR spectra are obtained for Nb-n (n = 5-20) over the 200-350 cm(-1)

  2. ULTRAVIOLET ESCAPE FRACTIONS FROM GIANT MOLECULAR CLOUDS DURING EARLY CLUSTER FORMATION

    Energy Technology Data Exchange (ETDEWEB)

    Howard, Corey; Pudritz, Ralph [Department of Physics and Astronomy, McMaster University, 1280 Main St. W, Hamilton, ON L8S 4M1 (Canada); Klessen, Ralf [Zentrum für Astronomie der Universität Heidelberg, Institut für Theoretische Astrophysik Albert-Ueberle-Str. 2, D-69120 Heidelberg (Germany)

    2017-01-01

    The UV photon escape fraction from molecular clouds is a key parameter for understanding the ionization of the interstellar medium and extragalactic processes such as cosmic reionization. We present the ionizing photon flux and the corresponding photon escape fraction ( f {sub esc}) arising as a consequence of star cluster formation in a turbulent, 10{sup 6} M {sub ⊙} giant molecular cloud, simulated using the code FLASH. We make use of sink particles to represent young, star-forming clusters coupled with a radiative transfer scheme to calculate the emergent UV flux. We find that the ionizing photon flux across the cloud boundary is highly variable in time and space due to the turbulent nature of the intervening gas. The escaping photon fraction remains at ∼5% for the first 2.5 Myr, followed by two pronounced peaks at 3.25 and 3.8 Myr with a maximum f {sub esc} of 30% and 37%, respectively. These peaks are due to the formation of large H ii regions that expand into regions of lower density, some of which reaching the cloud surface. However, these phases are short-lived, and f {sub esc} drops sharply as the H ii regions are quenched by the central cluster passing through high-density material due to the turbulent nature of the cloud. We find an average f {sub esc} of 15% with factor of two variations over 1 Myr timescales. Our results suggest that assuming a single value for f {sub esc} from a molecular cloud is in general a poor approximation, and that the dynamical evolution of the system leads to large temporal variation.

  3. Electron impact ionization of heavy ions: some surprises

    International Nuclear Information System (INIS)

    Younger, S.M.

    1986-01-01

    This paper reports the results of calculations of electron impact ionization cross sections for a variety of heavy ions using a distorted wave Born-exchange approximation. The target is described by a Hartree-Fock wavefunction. The scattering matrix element is represented by a triple partial wave expansion over incident, scattered, and ejected (originally bound) continuum states. These partial waves are computed in the potentials associated with the initial target (incident and scattered waves) and the residual ion (ejected waves). A Gauss integration was performed over the distribution of energy between the two final state continuum electrons. For ionization of closed d- and f-subshells, the ejected f-waves were computed in frozen-core term-dependent Hartree-Fock potentials, which include the strong repulsive contribution in singlet terms which arises from the interaction of an excited orbital with an almost closed shell. Ground state correlation was included in some calculations of ionization of d 10 subshells

  4. Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization

    Directory of Open Access Journals (Sweden)

    Zheng Li

    2016-07-01

    Full Text Available The ultrafast nuclear and electronic dynamics of protonated water clusters H+(H2On after extreme ultraviolet photoionization is investigated. In particular, we focus on cluster cations with n = 3, 6, and 21. Upon ionization, two positive charges are present in the cluster related to the excess proton and the missing electron, respectively. A correlation is found between the cluster's geometrical conformation and initial electronic energy with the size of the final fragments produced. For situations in which the electron hole and proton are initially spatially close, the two entities become correlated and separate in a time-scale of 20 to 40 fs driven by strong non-adiabatic effects.

  5. Correlated proton-electron hole dynamics in protonated water clusters upon extreme ultraviolet photoionization

    Science.gov (United States)

    Li, Zheng; Vendrell, Oriol

    2016-01-01

    The ultrafast nuclear and electronic dynamics of protonated water clusters H+(H2O)n after extreme ultraviolet photoionization is investigated. In particular, we focus on cluster cations with n = 3, 6, and 21. Upon ionization, two positive charges are present in the cluster related to the excess proton and the missing electron, respectively. A correlation is found between the cluster's geometrical conformation and initial electronic energy with the size of the final fragments produced. For situations in which the electron hole and proton are initially spatially close, the two entities become correlated and separate in a time-scale of 20 to 40 fs driven by strong non-adiabatic effects. PMID:26798842

  6. Threshold Law For Positron Impact Ionization of Atoms

    International Nuclear Information System (INIS)

    Ihra, W.; Mota-Furtado, F.; OMahony, P.F.; Macek, J.H.; Macek, J.H.

    1997-01-01

    We demonstrate that recent experiments for positron impact ionization of He and H 2 can be interpreted by extending Wannier theory to higher energies. Anharmonicities in the expansion of the three-particle potential around the Wannier configuration give rise to corrections in the threshold behavior of the breakup cross section. These corrections are taken into account perturbatively by employing the hidden crossing theory. The resulting threshold law is σ(E)∝E 2.640 exp[ -0.73√(E)] . The actual energy range for which the Wannier law is valid is found to be smaller for positron impact ionization than for electron impact ionization. copyright 1997 The American Physical Society

  7. Humidity Effects on Fragmentation in Plasma-Based Ambient Ionization Sources.

    Science.gov (United States)

    Newsome, G Asher; Ackerman, Luke K; Johnson, Kevin J

    2016-01-01

    Post-plasma ambient desorption/ionization (ADI) sources are fundamentally dependent on surrounding water vapor to produce protonated analyte ions. There are two reports of humidity effects on ADI spectra. However, it is unclear whether humidity will affect all ADI sources and analytes, and by what mechanism humidity affects spectra. Flowing atmospheric pressure afterglow (FAPA) ionization and direct analysis in real time (DART) mass spectra of various surface-deposited and gas-phase analytes were acquired at ambient temperature and pressure across a range of observed humidity values. A controlled humidity enclosure around the ion source and mass spectrometer inlet was used to create programmed humidity and temperatures. The relative abundance and fragmentation of molecular adduct ions for several compounds consistently varied with changing ambient humidity and also were controlled with the humidity enclosure. For several compounds, increasing humidity decreased protonated molecule and other molecular adduct ion fragmentation in both FAPA and DART spectra. For others, humidity increased fragment ion ratios. The effects of humidity on molecular adduct ion fragmentation were caused by changes in the relative abundances of different reagent protonated water clusters and, thus, a change in the average difference in proton affinity between an analyte and the population of water clusters. Control of humidity in ambient post-plasma ion sources is needed to create spectral stability and reproducibility.

  8. Pediatric providers and radiology examinations. Knowledge and comfort levels regarding ionizing radiation and potential complications of imaging

    Energy Technology Data Exchange (ETDEWEB)

    Wildman-Tobriner, Benjamin; Maxfield, Charles M. [Duke University Hospital, Department of Radiology, Durham, NC (United States); Parente, Victoria M. [Duke University Hospital, Department of Pediatrics, Durham, NC (United States)

    2017-12-15

    Pediatric providers should understand the basic risks of the diagnostic imaging tests they order and comfortably discuss those risks with parents. Appreciating providers' level of understanding is important to guide discussions and enhance relationships between radiologists and pediatric referrers. To assess pediatric provider knowledge of diagnostic imaging modalities that use ionizing radiation and to understand provider concerns about risks of imaging. A 6-question survey was sent via email to 390 pediatric providers (faculty, trainees and midlevel providers) from a single academic institution. A knowledge-based question asked providers to identify which radiology modalities use ionizing radiation. Subjective questions asked providers about discussions with parents, consultations with radiologists, and complications of imaging studies. One hundred sixty-nine pediatric providers (43.3% response rate) completed the survey. Greater than 90% of responding providers correctly identified computed tomography (CT), fluoroscopy and radiography as modalities that use ionizing radiation, and ultrasound and magnetic resonance imaging (MRI) as modalities that do not. Fewer (66.9% correct, P<0.001) knew that nuclear medicine utilizes ionizing radiation. A majority of providers (82.2%) believed that discussions with radiologists regarding ionizing radiation were helpful, but 39.6% said they rarely had time to do so. Providers were more concerned with complications of sedation and cost than they were with radiation-induced cancer, renal failure or anaphylaxis. Providers at our academic referral center have a high level of basic knowledge regarding modalities that use ionizing radiation, but they are less aware of ionizing radiation use in nuclear medicine studies. They find discussions with radiologists helpful and are concerned about complications of sedation and cost. (orig.)

  9. Multiphoton ionization of H2+ in xuv laser pulses

    International Nuclear Information System (INIS)

    Guan Xiaoxu; Secor, Ethan B.; Bartschat, Klaus; Schneider, Barry I.

    2011-01-01

    We consider the ionization of the hydrogen molecular ion after one-, two-, and three-photon absorption over a large range of photon energies between 9 and 40 eV in the fixed-nuclei approximation. The temporal development of the system is obtained in a fully ab initio time-dependent grid-based approach in prolate spheroidal coordinates. The alignment dependence of the one-photon ionization amplitude is highlighted in the framework of time-dependent perturbation theory. For one-photon ionization as a function of the nuclear separation, the calculations reveal a significant minimum in the ionization probability. The suppressed ionization is attributed to a Cooper-type minimum, which is similar, but not identical, to the cancellation effect observed in photoionization cross sections of some noble-gas atoms. The effect of the nonspherical two-center Coulomb potential is analyzed. For two- and three-photon ionization, the angle-integrated cross sections clearly map out intermediate-state resonances, and the predictions of the current computations agree very well with those from time-independent calculations. The dominant emission modes for two-photon ionization are found to be very similar in both resonance and off-resonance regions.

  10. Ionization due to the interaction between two Rydberg atoms

    International Nuclear Information System (INIS)

    Robicheaux, F

    2005-01-01

    Using a classical trajectory Monte Carlo method, we have computed the ionization resulting from the interaction between two cold Rydberg atoms. We focus on the products resulting from close interaction between two highly excited atoms. We give information on the distribution of ejected electron energies, the distribution of internal atom energies and the velocity distribution of the atoms and ions after the ionization. If the potential for the atom is not purely Coulombic, the average interaction between two atoms can change from attractive to repulsive giving a Van de Graaff-like mechanism for accelerating atoms. In a small fraction of ionization cases, we find that the ionization leads to a positive molecular ion where all of the distances are larger than 1000 Bohr radii

  11. A full-potential linear-muffin-tin-orbital molecular-dynamics study of B{sub 7}, B{sub 10} and B{sub 13} clusters

    Energy Technology Data Exchange (ETDEWEB)

    Cao Peilin Cao; Zhao Wei; Li Baoxing; Song Bin; Zhou Xuyan [Department of Physics and State Key Laboratory of Silicon Material, Zhejiang University, Hangzhou, Zhejiang (China)

    2001-06-04

    The structures of B{sub 7}, B{sub 10} and B{sub 13} boron clusters are studied using the full-potential linear-muffin-tin-orbital molecular-dynamics method. Seven stable structures for B{sub 7} and fifteen for B{sub 10} have been obtained. C{sub 2h}-B{sub 10} is the most stable among the 15 structures, but C{sub 2v}-B{sub 10} is not stable. For B{sub 13}, three degenerate ground-state structures have been found. The potential surface near C{sub 2v}-B{sub 7} (ground state) and D{sub 6h}-B{sub 7} is very flat. As a fundamental unit in constructing bigger clusters, C{sub 2v}-B{sub 7} will change its form easily. The most stable structures for B{sub 7}, B{sub 10} and B{sub 13} clusters are two-dimensional (quasi-) planar clusters, rather than the three-dimensional ones. General speaking, these clusters obey the 'Aufbau principle'. (author)

  12. A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues

    International Nuclear Information System (INIS)

    Schmidt, Tobias; Kümmel, Stephan; Kraisler, Eli; Makmal, Adi; Kronik, Leeor

    2014-01-01

    We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free of one-electron self-interaction, respects constraints derived from uniform coordinate scaling, and has the correct asymptotic behavior of the xc energy density. It contains one parameter that is not determined ab initio. We investigate whether it is possible to construct a functional that yields accurate binding energies and affords other advantages, specifically Kohn-Sham eigenvalues that reliably reflect ionization potentials. Tests for a set of atoms and small molecules show that within our local-hybrid form accurate binding energies can be achieved by proper optimization of the free parameter in our functional, along with an improvement in dissociation energy curves and in Kohn-Sham eigenvalues. However, the correspondence of the latter to experimental ionization potentials is not yet satisfactory, and if we choose to optimize their prediction, a rather different value of the functional's parameter is obtained. We put this finding in a larger context by discussing similar observations for other functionals and possible directions for further functional development that our findings suggest

  13. Ring magnetron ionizer

    International Nuclear Information System (INIS)

    Alessi, J.G.

    1986-01-01

    A ring magnetron D - charge exchange ionizer has been built and tested. An H - current of 500 μA was extracted with an estimated H 0 density in the ionizer of 10 12 cm -3 . This exceeds the performance of ionizers presently in use on polarized H - sources. The ionizer will soon be tested with a polarized atomic beam

  14. Atomic resonances above the total ionization energy

    International Nuclear Information System (INIS)

    Doolen, G.

    1975-01-01

    A rigorous result obtained using the theory associated with dilatation analytic potentials is that by performing a complex coordinate rotation, r/subj/ → r/subj/e/subi//sup theta/, on a Hamiltonian whose potential involves only pairwise Coulombic interactions, one can show that when theta = π/2, no complex eigenvalues (resonances) appear whose energies have a real part greater than the total ionization energy of the atomic system. This appears to conflict with experimental results of Walton, Peart, and Dolder, who find resonance behavior above the total ionization energy of the H -- system and also the theoretical stabilization results of Taylor and Thomas for the same system. A possible resolution of this apparent conflict is discussed and a calculation to check its validity is proposed

  15. Ionization detector

    International Nuclear Information System (INIS)

    Steele, D.S.

    1987-01-01

    An ionization detector having an array of detectors has, for example, grounding pads positioned in the spaces between some detectors (data detectors) and other detectors (reference detectors). The grounding pads are kept at zero electric potential, i.e. grounded. The grounding serves to drain away electrons and thereby prevent an unwanted accumulation of charge in the spaces, and cause the electric field lines to be more perpendicular to the detectors in regions near the grounding pads. Alternatively, no empty space is provided there being additional, grounded, detectors provided between the data and reference detectors. (author)

  16. Quantifying Uranium Isotope Ratios Using Resonance Ionization Mass Spectrometry: The Influence of Laser Parameters on Relative Ionization Probability

    Energy Technology Data Exchange (ETDEWEB)

    Isselhardt, Brett H. [Univ. of California, Berkeley, CA (United States)

    2011-09-01

    Resonance Ionization Mass Spectrometry (RIMS) has been developed as a method to measure relative uranium isotope abundances. In this approach, RIMS is used as an element-selective ionization process to provide a distinction between uranium atoms and potential isobars without the aid of chemical purification and separation. We explore the laser parameters critical to the ionization process and their effects on the measured isotope ratio. Specifically, the use of broad bandwidth lasers with automated feedback control of wavelength was applied to the measurement of 235U/238U ratios to decrease laser-induced isotopic fractionation. By broadening the bandwidth of the first laser in a 3-color, 3-photon ionization process from a bandwidth of 1.8 GHz to about 10 GHz, the variation in sequential relative isotope abundance measurements decreased from >10% to less than 0.5%. This procedure was demonstrated for the direct interrogation of uranium oxide targets with essentially no sample preparation. A rate equation model for predicting the relative ionization probability has been developed to study the effect of variation in laser parameters on the measured isotope ratio. This work demonstrates that RIMS can be used for the robust measurement of uranium isotope ratios.

  17. Clusters of proteins in bio-membranes: insights into the roles of interaction potential shapes and of protein diversity

    OpenAIRE

    Meilhac, Nicolas; Destainville, Nicolas

    2011-01-01

    It has recently been proposed that proteins embedded in lipidic bio-membranes can spontaneously self-organize into stable small clusters, or membrane nano-domains, due to the competition between short-range attractive and longer-range repulsive forces between proteins, specific to these systems. In this paper, we carry on our investigation, by Monte Carlo simulations, of different aspects of cluster phases of proteins in bio-membranes. First, we compare different long-range potentials (includ...

  18. Structural and electronic properties of V{sub 2}B{sub n} (n = 1–10) clusters

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Li-Nan; Jia, Jianfeng, E-mail: jiajf@dns.sxnu.edu.cn; Wu, Hai-Shun, E-mail: wuhs@mail.sxnu.edu.cn

    2015-09-28

    Highlights: • Ground state isomers of V{sub 2}B{sub n} clusters are presented. • The growth pattern of V{sub 2}B{sub n} clusters is discussed. • V{sub 2}B{sub 6} is found to be the magically stable cluster. • The different ground state structure of V{sub 2}B{sub n} from that of Ta{sub 2}B{sub n} is caused by the small atomic radius of V atom. - Abstract: Inspired by the discovery of a series of Ta{sub 2}B{sub n} clusters, the geometric structures, stabilities, and electronic properties of V{sub 2}B{sub n} clusters up to n = 10 have been systematically investigated based on the density-functional B3LYP method and the CCSD(T) method. Among the small size clusters, the V{sub 2}B{sub 5} cluster was observed to have different geometric motif than Sc{sub 2}B{sub 5}, Ti{sub 2}B{sub 5} and Ta{sub 2}B{sub 5}. For V{sub 2}B{sub n} clusters with an n ⩾ 6, the bipyramidal structure is energetically favored, as for Sc{sub 2}B{sub n} and Ti{sub 2}B{sub n}. The second-order difference of energies, binding energies, dissociation energies, vertical ionization potentials, vertical electron affinities and chemical hardness of the V{sub 2}B{sub n} clusters were calculated and analyzed. The V{sub 2}B{sub 6} cluster was determined to be stable thermodynamically and might be observed in a future experiment. To understand the stability of the V{sub 2}B{sub 6} cluster, a detailed inspection of its occupied valence orbitals was performed.

  19. Effects of buffer ionization in protein transition volumes.

    Science.gov (United States)

    Lee, Soyoung; Heerklotz, Heiko; Chalikian, Tigran V

    2010-05-01

    Protein denaturation events are generally associated with a change in the state of ionization of abnormally titrating groups and, therefore, are coupled with changes in buffer ionization/neutralization equilibria. Consequently, buffer ionization should influence the measured change in volume accompanying protein denaturation. Changes in volume accompanying protein denaturation reflect the differential packing and hydration of polypeptide chains in their native and denatured conformations while also describing the pressure stability of proteins. A characteristic feature of conformational transitions of globular proteins is a near zero change in volume that is comparable in magnitude with the volume of ionization of biologically relevant buffers. Thus, the impact of buffer ionization on the volume of protein denaturation could be very significant with the potential to affect not only its magnitude but also its sign. To investigate this point quantitatively, we performed pressure perturbation calorimetric (PPC) studies of lysozyme and ribonuclease A at pH 3.0 in four buffers differing in their ionization volumes. Our results identify buffer ionization as an important determinant of protein transition volume that needs to be carefully taken into account. We emphasize that the importance of our results is not limited to PPC measurements but is more general and applies to all volumetric investigations, in particular, extending to the derivation of the pressure-temperature phase diagram of protein stability.

  20. Specification for symbol for ionizing radiation

    International Nuclear Information System (INIS)

    1974-01-01

    This Malaysia Standard specification specifies a symbol recommended for use only to signify the actual or potential presence of ionizing radiation (#betta#, α, #betta# only) and to identify objects, devices, materials or combinations of materials which emit such radiation. (author)

  1. Giant plasmon excitation in single and double ionization of C60 by fast highly charged Si and O ions

    International Nuclear Information System (INIS)

    Kelkar, A H; Kadhane, U; Misra, D; Tribedi, L C

    2007-01-01

    Se have investigated single and double ionization of C 60 molecule in collisions with 2.33 MeV/u Si q+ (q=6-14) and 3.125 MeV/u O q+ (q=5-8) projectiles. The projectile charge state dependence of the single and double ionization yields of C 60 are then compared to those for an ion-atom collision system using Ne gas as a target. A large difference between the gas and the cluster target behaviour was partially explained in terms of a model based on collective excitation namely the giant dipole plasmon resonance (GDPR). The qualitative agreement between the data and GDPR model prediction for single and double ionization signifies the importance of single and double plasmon excitations in the ionization process. A large deviation of the GDPR model for triple and quadruple ionization from the experimental data imply the importance of the other low impact parameter processes such as evaporation, fragmentation and a possible solid-like dynamical screening

  2. DIVERSE PROTOSTELLAR EVOLUTIONARY STATES IN THE YOUNG CLUSTER AFGL961

    International Nuclear Information System (INIS)

    Williams, Jonathan P.; Mann, Rita K.; Beaumont, Christopher N.; Swift, Jonathan J.; Adams, Joseph D.; Hora, Joe; Kassis, Marc; Lada, Elizabeth A.; Roman-Zuniga, Carlos G.

    2009-01-01

    We present arcsecond resolution mid-infrared and millimeter observations of the center of the young stellar cluster AFGL961 in the Rosette molecular cloud. Within 0.2 pc of each other, we find an early B star embedded in a dense core, a neighboring star of similar luminosity with no millimeter counterpart, a protostar that has cleared out a cavity in the circumcluster envelope, and two massive, dense cores with no infrared counterparts. An outflow emanates from one of these cores, indicating a deeply embedded protostar, but the other is starless, bound, and appears to be collapsing. The diversity of states implies either that protostellar evolution is faster in clusters than in isolation or that clusters form via quasi-static rather than dynamic collapse. The existence of a pre-stellar core at the cluster center shows that some star formation continues after and in close proximity to massive, ionizing stars.

  3. Comparison of three methods for the estimation of cross-shock electric potential using Cluster data

    Directory of Open Access Journals (Sweden)

    A. P. Dimmock

    2011-05-01

    Full Text Available Cluster four point measurements provide a comprehensive dataset for the separation of temporal and spatial variations, which is crucial for the calculation of the cross shock electrostatic potential using electric field measurements. While Cluster is probably the most suited among present and past spacecraft missions to provide such a separation at the terrestrial bow shock, it is far from ideal for a study of the cross shock potential, since only 2 components of the electric field are measured in the spacecraft spin plane. The present paper is devoted to the comparison of 3 different techniques that can be used to estimate the potential with this limitation. The first technique is the estimate taking only into account the projection of the measured components onto the shock normal. The second uses the ideal MHD condition E·B = 0 to estimate the third electric field component. The last method is based on the structure of the electric field in the Normal Incidence Frame (NIF for which only the potential component along the shock normal and the motional electric field exist. All 3 approaches are used to estimate the potential for a single crossing of the terrestrial bow shock that took place on the 31 March 2001. Surprisingly all three methods lead to the same order of magnitude for the cross shock potential. It is argued that the third method must lead to more reliable results. The effect of the shock normal inaccuracy is investigated for this particular shock crossing. The resulting electrostatic potential appears too high in comparison with the theoretical results for low Mach number shocks. This shows the variability of the potential, interpreted in the frame of the non-stationary shock model.

  4. Motion of ionizing electric-field solitons in a bounded plasma

    International Nuclear Information System (INIS)

    Lagar'kov, A.; Rutkevich, I.

    1981-01-01

    A theory is derived for the motion of fast ionization waves along a plane slab of a weakly ionized plasma. The properties of the ionization wave are shown to be closely related to the motion of a two-dimensional surface-charge wave along the slab boundaries. As a result, the ionization wave is quite different from a one-dimensional wave. A quasi-one-dimensional description is used for the wave motion, in which the initial equations are averaged over the transverse coordinate. The relationship between the normal component of the current density at the plasma boundary and the amplitude of the electric potential from the linear theory for a surface wave is used to close the system of averaged equations. Self-similar solutions are derived for these equations; the solutions describe space-charge solitons and electric-field solitons which ionize the plasma. The theory is used to explain the motion of fast ionization waves in long discharge tubes

  5. Classical plasma dynamics of Mie-oscillations in atomic clusters

    Science.gov (United States)

    Kull, H.-J.; El-Khawaldeh, A.

    2018-04-01

    Mie plasmons are of basic importance for the absorption of laser light by atomic clusters. In this work we first review the classical Rayleigh-theory of a dielectric sphere in an external electric field and Thomson’s plum-pudding model applied to atomic clusters. Both approaches allow for elementary discussions of Mie oscillations, however, they also indicate deficiencies in describing the damping mechanisms by electrons crossing the cluster surface. Nonlinear oscillator models have been widely studied to gain an understanding of damping and absorption by outer ionization of the cluster. In the present work, we attempt to address the issue of plasmon relaxation in atomic clusters in more detail based on classical particle simulations. In particular, we wish to study the role of thermal motion on plasmon relaxation, thereby extending nonlinear models of collective single-electron motion. Our simulations are particularly adopted to the regime of classical kinetics in weakly coupled plasmas and to cluster sizes extending the Debye-screening length. It will be illustrated how surface scattering leads to the relaxation of Mie oscillations in the presence of thermal motion and of electron spill-out at the cluster surface. This work is intended to give, from a classical perspective, further insight into recent work on plasmon relaxation in quantum plasmas [1].

  6. A photoionization study of hydrogen-bound clusters in a supersonic molecular beam

    International Nuclear Information System (INIS)

    Cook, K.D.; Jones, G.G.; Taylor, J.W.

    1980-01-01

    Hydrogen bonding of methanol, methanol-d, ethanol, and trifluoroethanol is investigated with a supersonic molecular beam as a sampling system for a photoionization quadrupole mass spectrometer. Monochromatized vacuum ultraviolet synchrotron radiation is used as the ionizing source. Cluster ions belonging to the series (ROH)sub(n)H + are detected when sampling up to 100-torr alcohol vapor with the molecular beam. No parent cluster molecular ions are detected. Experiments are described which exclude ion-molecule reactions in the mass spectrometer ion source as a possible origin of the cluster ions. Experimental evidence shows that nozzle temperature primarily influences the equilibrium distribution of clusters present in the nozzle source. From the dependences of relative cluster ion intensities on nozzle source temperature, the heats of formation of oligomers of the alcohols are estimated. Cooperative hydrogen bonding is not detected, expect for trifluoroethanol, where the trimer is found to be the most stable cluster. (orig.)

  7. Protection policies for ionizing and UV radiation

    International Nuclear Information System (INIS)

    Bosnjakovic, B.F.M.

    1987-01-01

    Although ultraviolet radiation is generally considered as being part of non-ionizing radiation, the existing similarities with ionizing radiation are too striking to be overseen. A comparison of these two agents is becoming important in view of the increasing awareness of various environmental and health risks and the tendency to develop more uniform risk management policies with respect to the different physical and chemical agents. This paper explores the similarities and differences of UV and ionizing radiation from the point of view of policies either adopted or in development. Policy determinants include, among others, the following factors: biological effects, dosimetric quantities, relative contribution to exposure from different sources, hazard potential of different sources, quantification of detrimental consequences, public perception of the radiation hazards and regulation developments. These factors are discussed

  8. Alkali suppression within laser ion-source cavities and time structure of the laser ionized ion-bunches

    CERN Document Server

    Lettry, Jacques; Köster, U; Georg, U; Jonsson, O; Marzari, S; Fedosseev, V

    2003-01-01

    The chemical selectivity of the target and ion-source production system is an asset for Radioactive Ion-Beam (RIB) facilities equipped with mass separators. Ionization via laser induced multiple resonant steps Ionization has such selectivity. However, the selectivity of the ISOLDE Resonant Ionization Laser Ion-Source (RILIS), where ionization takes place within high temperature refractory metal cavities, suffers from unwanted surface ionization of low ionization potential alkalis. In order to reduce this type of isobaric contaminant, surface ionization within the target vessel was used. On-line measurements of the efficiency of this method is reported, suppression factors of alkalis up to an order of magnitude were measured as a function of their ionization potential. The time distribution of the ion bunches produced with the RILIS was measured for a variety of elements and high temperature cavity materials. While all ions are produced within a few nanoseconds, the ion bunch sometimes spreads over more than 1...

  9. Ionization Waves in a Fast, Hollow-Cathode-Assisted Capillary Discharge

    International Nuclear Information System (INIS)

    Rutkevich, I.; Mond, M.; Kaufman, Y.; Choi, P.; Favre, M.

    1999-01-01

    The initial, low-current stage of the evolution of a soft x-ray emitting, hollow-cathode-assisted capillary discharge initiated by a steep high-voltage pulse is investigated. The capillary is surrounded by a shield having the cathode potential. The mean electric field E of the order of 10 kV/cm and the low gas pressure (P<1Torr) provide conditions for extensive electron runaway. This is taken into account in the formulation of the theoretical approach by retaining the inertial terms in the momentum equation for the electrons. In addition, the ionization rate is calculated by considering the cross section for ionization by high-energy electrons. The two-dimensional system of the basic equations is reduced to a system of one-dimensional equations for the axial distributions of the physical quantities by introducing appropriate radial profiles of the electric potential, and the electron gas parameters and satisfying the electrodynamic boundary conditions at the capillary wall and at the shield. The resulting system of equations admits solutions in the form of stationary ionization waves transferring the anode potential to the cathode end. Numerical calculations of such solutions for argon show that the wave velocity V increases with the gas pressure P and with the density of initial electron beam ejected from the cathode hole ahead of the ionization front, while the dependence of V on the applied voltage is weak. At the instant when the virtual anode reaches the cathode hole, the plasma in the capillary is not yet fully ionized. The traverse time of the ionization wave along the capillary calculated for various gas pressures is in reasonable agreement with experimentally registered time delay for a high-current stage resulting in voltage collapse and soft x-ray emission

  10. Ion collision-induced chemistry in pure and mixed loosely bound clusters of coronene and C60 molecules.

    Science.gov (United States)

    Domaracka, Alicja; Delaunay, Rudy; Mika, Arkadiusz; Gatchell, Michael; Zettergren, Henning; Cederquist, Henrik; Rousseau, Patrick; Huber, Bernd A

    2018-05-23

    Ionization, fragmentation and molecular growth have been studied in collisions of 22.5 keV He2+- or 3 keV Ar+-projectiles with pure loosely bound clusters of coronene (C24H12) molecules or with loosely bound mixed C60-C24H12 clusters by using mass spectrometry. The heavier and slower Ar+ projectiles induce prompt knockout-fragmentation - C- and/or H-losses - from individual molecules and highly efficient secondary molecular growth reactions before the clusters disintegrate on picosecond timescales. The lighter and faster He2+ projectiles have a higher charge and the main reactions are then ionization by ions that are not penetrating the clusters. This leads mostly to cluster fragmentation without molecular growth. However, here penetrating collisions may also lead to molecular growth but to a much smaller extent than with 3 keV Ar+. Here we present fragmentation and molecular growth mass distributions with 1 mass unit resolution, which reveals that the same numbers of C- and H-atoms often participate in the formation and breaking of covalent bonds inside the clusters. We find that masses close to those with integer numbers of intact coronene molecules, or with integer numbers of both intact coronene and C60 molecules, are formed where often one or several H-atoms are missing or have been added on. We also find that super-hydrogenated coronene is formed inside the clusters.

  11. Photon energy dependent intensity variations observed in Auger spectra of free argon clusters

    International Nuclear Information System (INIS)

    Lundwall, M; Lindblad, A; Bergersen, H; Rander, T; Oehrwall, G; Tchaplyguine, M; Peredkov, S; Svensson, S; Bjoerneholm, O

    2006-01-01

    Photon energy dependent intensity variations are experimentally observed in the L 2,3 M 2,3 M 2,3 Auger spectra of argon clusters. Two cluster sizes are examined in the present study. Extrinsic scattering effects, both elastic and inelastic, involving the photoelectron are discussed and suggested as the explanation of the variations in the Auger signal. The atoms in the first few coordination shells surrounding the core-ionized atom are proposed to be the main targets for the scattering processes

  12. Changing cluster composition in cluster randomised controlled trials: design and analysis considerations

    Science.gov (United States)

    2014-01-01

    Background There are many methodological challenges in the conduct and analysis of cluster randomised controlled trials, but one that has received little attention is that of post-randomisation changes to cluster composition. To illustrate this, we focus on the issue of cluster merging, considering the impact on the design, analysis and interpretation of trial outcomes. Methods We explored the effects of merging clusters on study power using standard methods of power calculation. We assessed the potential impacts on study findings of both homogeneous cluster merges (involving clusters randomised to the same arm of a trial) and heterogeneous merges (involving clusters randomised to different arms of a trial) by simulation. To determine the impact on bias and precision of treatment effect estimates, we applied standard methods of analysis to different populations under analysis. Results Cluster merging produced a systematic reduction in study power. This effect depended on the number of merges and was most pronounced when variability in cluster size was at its greatest. Simulations demonstrate that the impact on analysis was minimal when cluster merges were homogeneous, with impact on study power being balanced by a change in observed intracluster correlation coefficient (ICC). We found a decrease in study power when cluster merges were heterogeneous, and the estimate of treatment effect was attenuated. Conclusions Examples of cluster merges found in previously published reports of cluster randomised trials were typically homogeneous rather than heterogeneous. Simulations demonstrated that trial findings in such cases would be unbiased. However, simulations also showed that any heterogeneous cluster merges would introduce bias that would be hard to quantify, as well as having negative impacts on the precision of estimates obtained. Further methodological development is warranted to better determine how to analyse such trials appropriately. Interim recommendations

  13. Cluster management.

    Science.gov (United States)

    Katz, R

    1992-11-01

    Cluster management is a management model that fosters decentralization of management, develops leadership potential of staff, and creates ownership of unit-based goals. Unlike shared governance models, there is no formal structure created by committees and it is less threatening for managers. There are two parts to the cluster management model. One is the formation of cluster groups, consisting of all staff and facilitated by a cluster leader. The cluster groups function for communication and problem-solving. The second part of the cluster management model is the creation of task forces. These task forces are designed to work on short-term goals, usually in response to solving one of the unit's goals. Sometimes the task forces are used for quality improvement or system problems. Clusters are groups of not more than five or six staff members, facilitated by a cluster leader. A cluster is made up of individuals who work the same shift. For example, people with job titles who work days would be in a cluster. There would be registered nurses, licensed practical nurses, nursing assistants, and unit clerks in the cluster. The cluster leader is chosen by the manager based on certain criteria and is trained for this specialized role. The concept of cluster management, criteria for choosing leaders, training for leaders, using cluster groups to solve quality improvement issues, and the learning process necessary for manager support are described.

  14. Sources of ionizing radiation and their interactions with matter

    International Nuclear Information System (INIS)

    Anon.

    1990-01-01

    Particles or photons are said to be ionizing if they are capable of removing electrons from matter. For this to happen, the energy per photon or the kinetic energy per particle must be greater than the minimum binding energy of the electrons of the medium. Radiation is thus ionizing relative to the medium. The main constituents of organic matter are carbon, oxygen, nitrogen, and hydrogen. The values of the primary ionization potentials (minimum energy required to remove the least bound electron from an atom) of these elements are: C : 11.24 eV; H : 13.60 eV; O : 13.57 eV; and N : 14.20 eV. The minimum energy required to remove an electron from a biological medium may in fact be less than these values; the binding energy of electrons in a molecule may be of the order of 10 eV, or even lower. The most energetic UV photons, those of wavelength 0.1 μm, have an energy of 12.4 eV, which is enough to ionize biological media. Similarly, X- and γ-rays are ionizing. However, the near UV, visible, IR, micro and radio waves are non-ionizing. In general, particles possessing a kinetic energy larger than 10 eV are ionizing

  15. Pediatric providers and radiology examinations: knowledge and comfort levels regarding ionizing radiation and potential complications of imaging.

    Science.gov (United States)

    Wildman-Tobriner, Benjamin; Parente, Victoria M; Maxfield, Charles M

    2017-12-01

    Pediatric providers should understand the basic risks of the diagnostic imaging tests they order and comfortably discuss those risks with parents. Appreciating providers' level of understanding is important to guide discussions and enhance relationships between radiologists and pediatric referrers. To assess pediatric provider knowledge of diagnostic imaging modalities that use ionizing radiation and to understand provider concerns about risks of imaging. A 6-question survey was sent via email to 390 pediatric providers (faculty, trainees and midlevel providers) from a single academic institution. A knowledge-based question asked providers to identify which radiology modalities use ionizing radiation. Subjective questions asked providers about discussions with parents, consultations with radiologists, and complications of imaging studies. One hundred sixty-nine pediatric providers (43.3% response rate) completed the survey. Greater than 90% of responding providers correctly identified computed tomography (CT), fluoroscopy and radiography as modalities that use ionizing radiation, and ultrasound and magnetic resonance imaging (MRI) as modalities that do not. Fewer (66.9% correct, Pionizing radiation. A majority of providers (82.2%) believed that discussions with radiologists regarding ionizing radiation were helpful, but 39.6% said they rarely had time to do so. Providers were more concerned with complications of sedation and cost than they were with radiation-induced cancer, renal failure or anaphylaxis. Providers at our academic referral center have a high level of basic knowledge regarding modalities that use ionizing radiation, but they are less aware of ionizing radiation use in nuclear medicine studies. They find discussions with radiologists helpful and are concerned about complications of sedation and cost.

  16. Calculation of total and ionization cross sections for electron scattering by primary benzene compounds

    Science.gov (United States)

    Singh, Suvam; Naghma, Rahla; Kaur, Jaspreet; Antony, Bobby

    2016-07-01

    The total and ionization cross sections for electron scattering by benzene, halobenzenes, toluene, aniline, and phenol are reported over a wide energy domain. The multi-scattering centre spherical complex optical potential method has been employed to find the total elastic and inelastic cross sections. The total ionization cross section is estimated from total inelastic cross section using the complex scattering potential-ionization contribution method. In the present article, the first theoretical calculations for electron impact total and ionization cross section have been performed for most of the targets having numerous practical applications. A reasonable agreement is obtained compared to existing experimental observations for all the targets reported here, especially for the total cross section.

  17. Calculation of total and ionization cross sections for electron scattering by primary benzene compounds

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Suvam; Naghma, Rahla; Kaur, Jaspreet; Antony, Bobby, E-mail: bka.ism@gmail.com [Atomic and Molecular Physics Lab, Department of Applied Physics, Indian School of Mines, Dhanbad (India)

    2016-07-21

    The total and ionization cross sections for electron scattering by benzene, halobenzenes, toluene, aniline, and phenol are reported over a wide energy domain. The multi-scattering centre spherical complex optical potential method has been employed to find the total elastic and inelastic cross sections. The total ionization cross section is estimated from total inelastic cross section using the complex scattering potential-ionization contribution method. In the present article, the first theoretical calculations for electron impact total and ionization cross section have been performed for most of the targets having numerous practical applications. A reasonable agreement is obtained compared to existing experimental observations for all the targets reported here, especially for the total cross section.

  18. A four-component Dirac theory of ionization of a hydrogen molecular ion in a super-intense laser field

    International Nuclear Information System (INIS)

    Faisal, F H M

    2009-01-01

    In this communication, a four-component Dirac theory of ionization of a hydrogen molecular ion, H + 2 , in a super-intense laser field is presented. Analytic expressions for the spin-specific as well as the total ionization currents emitted from the ground state of the ion are derived. The results are given for arbitrary intensity, frequency, wavenumber and polarization of the field, and for the up or down spin of the bound and ionized states of the electron. They also apply for the case of inner-shell ionization of analogous heavier diatomic molecular ions. The presence of molecular two-slit interference effect, first found in the non-relativistic case, the spin-flip ionization current, and an asymmetry of the up- and down-spin currents similar to that predicted in the atomic case, is found to hold for the present relativistic molecular ionic case as well. The possibility of controlling the spin of the dominant ionization current in any direction by simply selecting the handedness of a circularly polarized incident laser field is pointed out. Finally, we note that the present results obtained within the strong field 'KFR' ansatz open up the way for an analogous fully relativistic four-component treatment for ionization of polyatomic molecules and clusters in super-intense laser fields. (fast track communication)

  19. Delineation of Stenotrophomonas maltophilia isolates from cystic fibrosis patients by fatty acid methyl ester profiles and matrix-assisted laser desorption/ionization time-of-flight mass spectra using hierarchical cluster analysis and principal component analysis.

    Science.gov (United States)

    Vidigal, Pedrina Gonçalves; Mosel, Frank; Koehling, Hedda Luise; Mueller, Karl Dieter; Buer, Jan; Rath, Peter Michael; Steinmann, Joerg

    2014-12-01

    Stenotrophomonas maltophilia is an opportunist multidrug-resistant pathogen that causes a wide range of nosocomial infections. Various cystic fibrosis (CF) centres have reported an increasing prevalence of S. maltophilia colonization/infection among patients with this disease. The purpose of this study was to assess specific fingerprints of S. maltophilia isolates from CF patients (n = 71) by investigating fatty acid methyl esters (FAMEs) through gas chromatography (GC) and highly abundant proteins by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS), and to compare them with isolates obtained from intensive care unit (ICU) patients (n = 20) and the environment (n = 11). Principal component analysis (PCA) of GC-FAME patterns did not reveal a clustering corresponding to distinct CF, ICU or environmental types. Based on the peak area index, it was observed that S. maltophilia isolates from CF patients produced significantly higher amounts of fatty acids in comparison with ICU patients and the environmental isolates. Hierarchical cluster analysis (HCA) based on the MALDI-TOF MS peak profiles of S. maltophilia revealed the presence of five large clusters, suggesting a high phenotypic diversity. Although HCA of MALDI-TOF mass spectra did not result in distinct clusters predominantly composed of CF isolates, PCA revealed the presence of a distinct cluster composed of S. maltophilia isolates from CF patients. Our data suggest that S. maltophilia colonizing CF patients tend to modify not only their fatty acid patterns but also their protein patterns as a response to adaptation in the unfavourable environment of the CF lung. © 2014 The Authors.

  20. Alpha condensates and nonlocalized cluster structures

    International Nuclear Information System (INIS)

    Funaki, Yasuro

    2014-01-01

    We discuss a container structure for non-gaslike cluster states, in which single Tohsaki-Horiuchi-Schuck-ROpke (THSR) wave functions are shown to be almost 100% equivalent to the full solutions of the corresponding RGM/GCM equations, for the inversion doublet band states in 20 Ne, α-linear-chain states, and α + α + A cluster states in 9 Λ Be. The recognition of the fact that the THSR wave function describes well not only gaslike cluster states but also non-gaslike cluster states is a recent remarkable development of nuclear cluster physics. This fact tells us that the cluster structure is composed of cluster-mean-field motion under the constraint of inter-cluster Pauli repulsion, in which we call the cluster-mean-field potential the container. We demonstrate that the evolution of the cluster structure of a nucleus is governed by the size parameter of the cluster-mean-field potential (container), for 16 O nucleus

  1. High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium

    Science.gov (United States)

    Schran, Christoph; Uhl, Felix; Behler, Jörg; Marx, Dominik

    2018-03-01

    The design of accurate helium-solute interaction potentials for the simulation of chemically complex molecules solvated in superfluid helium has long been a cumbersome task due to the rather weak but strongly anisotropic nature of the interactions. We show that this challenge can be met by using a combination of an effective pair potential for the He-He interactions and a flexible high-dimensional neural network potential (NNP) for describing the complex interaction between helium and the solute in a pairwise additive manner. This approach yields an excellent agreement with a mean absolute deviation as small as 0.04 kJ mol-1 for the interaction energy between helium and both hydronium and Zundel cations compared with coupled cluster reference calculations with an energetically converged basis set. The construction and improvement of the potential can be performed in a highly automated way, which opens the door for applications to a variety of reactive molecules to study the effect of solvation on the solute as well as the solute-induced structuring of the solvent. Furthermore, we show that this NNP approach yields very convincing agreement with the coupled cluster reference for properties like many-body spatial and radial distribution functions. This holds for the microsolvation of the protonated water monomer and dimer by a few helium atoms up to their solvation in bulk helium as obtained from path integral simulations at about 1 K.

  2. Direct Analysis of Large Living Organism by Megavolt Electrostatic Ionization Mass Spectrometry

    Science.gov (United States)

    Ng, Kwan-Ming; Tang, Ho-Wai; Man, Sin-Heng; Mak, Pui-Yuk; Choi, Yi-Ching; Wong, Melody Yee-Man

    2014-09-01

    A new ambient ionization method allowing the direct chemical analysis of living human body by mass spectrometry (MS) was developed. This MS method, namely Megavolt Electrostatic Ionization Mass Spectrometry, is based on electrostatic charging of a living individual to megavolt (MV) potential, illicit drugs, and explosives on skin/glove, flammable solvent on cloth/tissue paper, and volatile food substances in breath were readily ionized and detected by a mass spectrometer.

  3. Giant plasmon excitation in single and double ionization of C{sub 60} by fast highly charged Si and O ions

    Energy Technology Data Exchange (ETDEWEB)

    Kelkar, A H; Kadhane, U; Misra, D; Tribedi, L C [Tata Institute of Fundamental Research, Colaba, Mumbai-5 (India)

    2007-09-15

    Se have investigated single and double ionization of C{sub 60} molecule in collisions with 2.33 MeV/u Si{sup q+} (q=6-14) and 3.125 MeV/u O{sup q+} (q=5-8) projectiles. The projectile charge state dependence of the single and double ionization yields of C{sub 60} are then compared to those for an ion-atom collision system using Ne gas as a target. A large difference between the gas and the cluster target behaviour was partially explained in terms of a model based on collective excitation namely the giant dipole plasmon resonance (GDPR). The qualitative agreement between the data and GDPR model prediction for single and double ionization signifies the importance of single and double plasmon excitations in the ionization process. A large deviation of the GDPR model for triple and quadruple ionization from the experimental data imply the importance of the other low impact parameter processes such as evaporation, fragmentation and a possible solid-like dynamical screening.

  4. Does the schock wave in a highly ionized non-isothermal plasma really exist ?

    OpenAIRE

    Rukhadze, A. A.; Sadykova, S.; Samkharadze, T.

    2015-01-01

    Here, we study the structure of a highly ionizing shock wave in a gas of high atmospheric pressure. We take into account the gas ionization when the gas temperature reaches few orders above ionization potential. It is shown that after gasdynamic temperature-raising shock and formation of a highly-ionized nonisothermal collisionless plasma Te≫Ti , only the solitary ion-sound wave (soliton) can propagate in this plasma. In such a wave, the charge separation occurs: electrons and ions form the d...

  5. Densely Ionizing Radiation Effects on the Microenvironment Promote Aggressive Trp53 Null Mammary Carcinomas

    Data.gov (United States)

    National Aeronautics and Space Administration — Densely ionizing radiation is a major component of the space radiation environment and has potentially greater carcinogenic effect compared to sparsely ionizing...

  6. Reprint of: Negative carbon cluster ion beams: New evidence for the special nature of C60

    Science.gov (United States)

    Liu, Y.; O'brien, S. C.; Zhang, Q.; Heath, J. R.; Tittel, F. K.; Curl, R. F.; Kroto, H. W.; Smalley, R. E.

    2013-12-01

    Cold carbon cluster negative ions are formed by supersonic expansion of a plasma created at the nozzle of a supersonic cluster beam source by an excimer laser pulse. The observed distribution of mass peaks for the Cn- ions for n > 40 demonstrates that the evidence previously given for the special stability of neutral C60 and the existence of spheroidal carbon shells cannot be an artifact of the ionization conditions.

  7. Microstructure and fracture toughness of irradiated stainless steel retrieved from the field: the potential role of radiation-induced clusters

    International Nuclear Information System (INIS)

    Chou, P.; Soneda, N.; Nishida, K.; Dohi, K.; Marquis, E.A.; Chen, Y.

    2015-01-01

    The microstructures of six material/fluence combinations of stainless steels retrieved from BWR components (top guide and control rods) have been examined by atom probe tomography; the irradiated microstructure had been already characterized by transmission electron microscopy (TEM). The fracture toughness of two material/fluence combinations had been previously measured. The aggregate results strongly suggest that radiation-induced clusters play a significant role in the degradation of fracture toughness that occurs at fluences below ∼ 13 dpa. Because TEM has not been able to consistently identify and quantify the nano-sized clusters in this fluence range, it has not highlighted the potential role of radiation-induced clusters. (authors)

  8. Interaction of nanosecond laser pulse with tetramethyl silane (Si(CH34 clusters: Generation of multiply charged silicon and carbon ions

    Directory of Open Access Journals (Sweden)

    Purav M. Badani

    2011-12-01

    Full Text Available Present work reports significantly high levels of ionization, eventually leading to Coulomb explosion of Tetramethyl silane (TMS clusters, on interaction with laser pulses of intensity ∼109 W/cm2. Tetramethyl silane clusters, prepared by supersonic expansion were photoionized at 266, 355 or 532 nm and the resultant ions were detected using time-of-flight mass spectrometer. It is observed that wavelength of irradiation and the size of the cluster are crucial parameters which drastically affect the nature of charge species generated upon photoionization of cluster. The results show that clusters absorb significantly higher energy from the laser field at longer wavelengths (532 nm and generate multiply charged silicon and carbon ions which have large kinetic energies. Further, laser-cluster interaction at different wavelengths has been quantified and charge densities at 266, 355 and 532 nm are found to be 4x 1010, 5x 1010 and 5x 1011 charges/cm3 respectively. These unusual results have been rationalized based on dominance of secondary ionization processes at 532 nm ultimately leading to Coulomb explosion of clusters. In another set of experiments, multiply charged ions of Ar (up to +5 state and Kr (up to +6 state were observed when TMS doped inert gas clusters were photoionized at 532 and 355 nm. The extent of energy absorption at these two wavelengths is clearly manifested from the charge state of the atomic ions generated upon Coulomb disintegration of the doped cluster. These experiments thus demonstrate a novel method for generation of multiply charged atomic ions of inert gases at laser intensity of ∼ 109 W/cm2. The average size of the cluster exhibiting Coulomb explosion phenomena under giga watt intensity conditions has been estimated to be ∼ 6 nm. Experimental results obtained in the present work agree qualitatively with the model proposed earlier [D. Niu, H. Li, F. Liang, L. Wen, X. Luo, B. Wang, and H. Qu, J. Chem. Phys. 122, 151103

  9. Collective acceleration investigations with the ionization front accelerator

    International Nuclear Information System (INIS)

    Olson, C.L.; Poukey, J.W.; VanDevender, J.P.; Owyoung, A.; Pearlman, J.S.

    1977-01-01

    Part I of a three part program to demonstrate feasibility of the Ionization Front Accelerator (IFA) has been completed and is successful. Experiments describing intense relativistic electron beam (IREB) propagation in Cs are reported. The threshold pressure for electron beam ionization of Cs is found to agree with earlier theoretical predictions. These results experimentally establish Cs as a feasible working gas for the IFA. Numerical simulation results are also reported which demonstrate controlled potential well motion and collective ion acceleration with the IFA

  10. Ionization waves of arbitrary velocity driven by a flying focus

    Science.gov (United States)

    Palastro, J. P.; Turnbull, D.; Bahk, S.-W.; Follett, R. K.; Shaw, J. L.; Haberberger, D.; Bromage, J.; Froula, D. H.

    2018-03-01

    A chirped laser pulse focused by a chromatic lens exhibits a dynamic, or flying, focus in which the trajectory of the peak intensity decouples from the group velocity. In a medium, the flying focus can trigger an ionization front that follows this trajectory. By adjusting the chirp, the ionization front can be made to travel at an arbitrary velocity along the optical axis. We present analytical calculations and simulations describing the propagation of the flying focus pulse, the self-similar form of its intensity profile, and ionization wave formation. The ability to control the speed of the ionization wave and, in conjunction, mitigate plasma refraction has the potential to advance several laser-based applications, including Raman amplification, photon acceleration, high-order-harmonic generation, and THz generation.

  11. Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Sissay, Adonay [Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J. [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Lopata, Kenneth, E-mail: klopata@lsu.edu [Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Center for Computation and Technology, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)

    2016-09-07

    Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

  12. Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory

    International Nuclear Information System (INIS)

    Sissay, Adonay; Abanador, Paul; Mauger, François; Gaarde, Mette; Schafer, Kenneth J.; Lopata, Kenneth

    2016-01-01

    Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this paper, we develop a time-dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating the electronic density matrix in time with a time-dependent laser potential and a spatial non-Hermitian complex absorbing potential which is projected onto an atom-centered basis set to remove ionized charge from the simulation. For the density functional theory (DFT) functional we use a tuned range-separated functional LC-PBE*, which has the correct asymptotic 1/r form of the potential and a reduced delocalization error compared to traditional DFT functionals. Ionization rates are computed for hydrogen, molecular nitrogen, and iodoacetylene under various field frequencies, intensities, and polarizations (angle-dependent ionization), and the results are shown to quantitatively agree with time-dependent Schrödinger equation and strong-field approximation calculations. This tuned DFT with GTO method opens the door to predictive all-electron time-dependent density functional theory simulations of ionization and ionization-triggered dynamics in molecular systems using tuned range-separated hybrid functionals.

  13. The influence of magnetic field strength in ionization stage on ion transport between two stages of a double stage Hall thruster

    International Nuclear Information System (INIS)

    Yu Daren; Song Maojiang; Li Hong; Liu Hui; Han Ke

    2012-01-01

    It is futile for a double stage Hall thruster to design a special ionization stage if the ionized ions cannot enter the acceleration stage. Based on this viewpoint, the ion transport under different magnetic field strengths in the ionization stage is investigated, and the physical mechanisms affecting the ion transport are analyzed in this paper. With a combined experimental and particle-in-cell simulation study, it is found that the ion transport between two stages is chiefly affected by the potential well, the potential barrier, and the potential drop at the bottom of potential well. With the increase of magnetic field strength in the ionization stage, there is larger plasma density caused by larger potential well. Furthermore, the potential barrier near the intermediate electrode declines first and then rises up while the potential drop at the bottom of potential well rises up first and then declines as the magnetic field strength increases in the ionization stage. Consequently, both the ion current entering the acceleration stage and the total ion current ejected from the thruster rise up first and then decline as the magnetic field strength increases in the ionization stage. Therefore, there is an optimal magnetic field strength in the ionization stage to guide the ion transport between two stages.

  14. Photodissociation of hydrogen iodide on the surface of large argon clusters: The orientation of the librational wave function and the scattering from the cluster cage

    International Nuclear Information System (INIS)

    Slavicek, Petr; Jungwirth, Pavel; Lewerenz, Marius; Nahler, N. Hendrik; Farnik, Michal; Buck, Udo

    2004-01-01

    A set of photodissociation experiments and simulations of hydrogen iodide (HI) on Ar n clusters, with an average size =139, has been carried out for different laser polarizations. The doped clusters are prepared by a pick-up process. The HI molecule is then photodissociated by a UV laser pulse and the outgoing H fragment is ionized by resonance enhanced multiphoton ionization in a (2+1) excitation scheme within the same laser pulse at the wavelength of 243 nm. The measured time-of-flight spectra are transformed into hydrogen kinetic energy distributions. They exhibit a strong fraction of caged H atoms at zero-kinetic energy and peaks at the unperturbed cage exit for both spin-orbit channels nearly independent of the polarization. At this dissociation wavelength, the bare HI molecule exhibits a strict state separation, with a parallel transition to the spin-orbit excited state and perpendicular transitions to the ground state. The experimental results have been reproduced using molecular simulation techniques. Classical molecular dynamics was used to estimate the HI dopant distribution after the pick-up procedure. Subsequently, quasi-classical molecular dynamics (Wigner trajectories approach) has been applied for the photodissociation dynamics. The following main results have been obtained: (i) The HI dopant lands on the surface of the argon cluster during the pick-up process, (ii) zero-point energy plays a dominant role for the hydrogen orientation in the ground state of HI-Ar n surface clusters, qualitatively changing the result of the photodissociation experiment upon increasing the number of argon atoms, and, finally, (iii) the scattering of hydrogen atoms from the cage which originate from different dissociation states seriously affects the experimentally measured kinetic energy distributions

  15. Determination of the fine structure in the ionization plots obtained from a mass spectrometer with a large energy dispersion

    International Nuclear Information System (INIS)

    Deruaz, Daniel.

    1974-01-01

    The precise determination of ionization potentials, fragment ion appearance potentials and different excited state levels of the positive ions formed, together with phenomena due to an electron impact, were studied from ionization efficiency curves obtained by mass spectrometry. A standard ion source and an analytical method of electron energy dispersion reduction were used to study fine structures of ionization efficiency curves. Since the mass spectrometer was not adapted for the acquisition of ionization efficiency curve data an electronic system was designed to record these curves automatically. A precise stepwise potential variation of 45+-0.04mV was obtained, and for each step an intensity proportional to the number of ions created by the fragment considered, the additional gain being 4.4 and the linearity greater than 1% over a 13-volt region. Before each set of measurements the scattering was determined by calculation of the second derivative of a logistic function deduced from the cubic regression of the experimental helium function ionization efficiency curve values. The precision, given by the variance analysis SNEDECOR F test, is higher than 1/1000. For each series of recordings the numerical values were processed by a computer to raise by twenty the signal to noise ratio and calculate the ionization efficiency curve values by the energy difference method and the iterative unfolding method. In this way a high sensitivity was obtained for the determination of the curves near the ionization threshold, and a precision below 50MeV (at least equivalent to that given by ionization cells with quasi-monoenergetic electron beams) for the values of the ionization potentials, the appearance potentials and the excited state energy levels. In order to judge the reliability of the technique the ionization potentials of a set of eleven complex molecules were determined and compared with the results obtained by photoionization and photoelectron spectrometry [fr

  16. Multiphoton ionization of the hydrogen atom by a circularly polarized electromagnetic field

    International Nuclear Information System (INIS)

    Prepelitsa, O.B.

    1999-01-01

    This paper examines the multiphoton ionization of the ground state of the hydrogen atom in the field of a circularly polarized intense electromagnetic wave. To describe the states of photoelectrons, quasiclassical wave functions are introduced that partially allow for the effect of an intense electromagnetic wave and that of the Coulomb potential. Expressions are derived for the angular and energy distributions of photoelectrons with energies much lower than the ionization potential of an unperturbed atom. It is found that, due to allowance for the Coulomb potential in the wave function of the final electron states, the transition probability near the ionization threshold tends to a finite value. In addition, the well-known selection rules for multiphoton transitions in a circularly polarized electromagnetic field are derived in a natural way. Finally, the results are compared with those obtained in the Keldysh-Faisal-Reiss approximation

  17. Interesting Features of Ionization Potentials for Elements (Z ≤ 119) along the Periodic Table

    International Nuclear Information System (INIS)

    Gu Chun; Zeng De-Ling; Li Jia-Ming; Jin Rui; Yue Xian-Fang; Gao Xiang

    2016-01-01

    The ionization potential (IP) is a basic property of an atom, which has many applications such as in element analysis. With the Dirac–Slater methods (i.e., mean field theory), IPs of all occupied orbitals for elements with atomic number (Z ≤ 119) are calculated conveniently and systematically. Compared with available experimental measurements, the theoretical accuracies of IPs for various occupied orbitals are ascertained. The map of the inner orbital IPs with good accuracies should be useful to select x-ray energies for element analysis. Based on systematic variations of the first IPs for the outermost orbitals in good agreement with experimental values as well as other IPs, mechanisms of electronic configurations of all atomic elements (Z ≤ 119) along the periodic table are elucidated. It is interesting to note that there exist some deficiencies of the intermediate orbital IPs, which are due to electron correlations and should be treated beyond the mean field theory. (paper)

  18. Ionization

    International Nuclear Information System (INIS)

    2002-01-01

    This document reprints the text of the French by-law from January 8, 2002 relative to the approval and to the controls and verifications of facilities devoted to the ionizing of food products for human beings and animals. The by-law imposes the operators of such facilities to perform measurements and dosimetric verifications all along the ionization process. (J.S.)

  19. On the photo-ionization of impurity centres in semiconductors

    International Nuclear Information System (INIS)

    Tomak, M.

    1982-10-01

    The dependence of the photo-ionization cross-section on photon energy is calculated. The impurity potential is assumed to be of the Hulthen potential type and bound state wave function is calculated variationally. The results show that, at least in some cases, the Hulthen potential may describe the impurity better than the hydrogen or delta function potentials. (author)

  20. Country clustering applied to the water and sanitation sector: a new tool with potential applications in research and policy.

    Science.gov (United States)

    Onda, Kyle; Crocker, Jonny; Kayser, Georgia Lyn; Bartram, Jamie

    2014-03-01

    The fields of global health and international development commonly cluster countries by geography and income to target resources and describe progress. For any given sector of interest, a range of relevant indicators can serve as a more appropriate basis for classification. We create a new typology of country clusters specific to the water and sanitation (WatSan) sector based on similarities across multiple WatSan-related indicators. After a literature review and consultation with experts in the WatSan sector, nine indicators were selected. Indicator selection was based on relevance to and suggested influence on national water and sanitation service delivery, and to maximize data availability across as many countries as possible. A hierarchical clustering method and a gap statistic analysis were used to group countries into a natural number of relevant clusters. Two stages of clustering resulted in five clusters, representing 156 countries or 6.75 billion people. The five clusters were not well explained by income or geography, and were distinct from existing country clusters used in international development. Analysis of these five clusters revealed that they were more compact and well separated than United Nations and World Bank country clusters. This analysis and resulting country typology suggest that previous geography- or income-based country groupings can be improved upon for applications in the WatSan sector by utilizing globally available WatSan-related indicators. Potential applications include guiding and discussing research, informing policy, improving resource targeting, describing sector progress, and identifying critical knowledge gaps in the WatSan sector. Copyright © 2013 Elsevier GmbH. All rights reserved.

  1. Ionizing radiation

    International Nuclear Information System (INIS)

    Kruger, J.

    1989-01-01

    Ionizing radiation results in biological damage that differs from other hazardous substances and is highly dangerous to man. Ionizing radiation cannot be perceived by man's sense organs and the biological damage cannot be detected immediately afterwards (except in very high doses). Every human being is exposed to low doses of radiation. The structure of the atom; sources of ionizing radiation; radiation units; biological effects; norms for radiation protection; and the national control in South Africa are discussed. 1 fig., 5 refs

  2. On the structure and stability of Arn and Arn+ clusters at finite temperature

    International Nuclear Information System (INIS)

    Schulte, J.

    1991-01-01

    For Ar 2-29 and Ar 2-29 + clusters at 20 K in the polarization model presented here the electrodynamical dipole-dipole many-body problem is solved selfconsistently with the Monte-Carlo method (MC) at 20 K, i.e. the instantaneous dipole-dipole interaction is solved to infinite perturbation order and in cluster expansion to the order of the cluster size. The long range many-body dipole-dipole interaction is coupled to exchange interaction by a modified effective dipole polarizability. This model will be compared to the dimer model and classical MC simulation of Ar n . The resulting different magic numbers in the binding energies are discussed in this connection with different experimental techniques of cluster ionization. By the mean square cluster diameter a shape parameter is introduced and it is found that with this parameter structural form transition in cluster growth can be resolved, and surprinsingly do not correlate with the magic numbers. (orig.)

  3. Skinning of argon clusters by Coulomb explosion induced with an intense femtosecond laser pulse

    International Nuclear Information System (INIS)

    Sakabe, S.; Shirai, K.; Hashida, M.; Shimizu, S.; Masuno, S.

    2006-01-01

    The energy distributions of ions emitted from argon clusters Coulomb exploded at an intensity of 17 W/cm 2 with an intense femtosecond laser have been experimentally studied. The power m of energy E of the ion energy distribution (dN/dE∼E m ) is expected to be 1/2 for spherical ion clusters, but it is in fact reduced smaller than 1/2 as the laser intensity is decreased. This reduction can be well interpreted as resulting from the instantaneous ionization of the surface of the cluster. The validity of this interpretation was confirmed by experiments with double pulse irradiation. A cluster irradiated by the first pulse survives as a skinned cluster, and the remaining core part is Coulomb exploded by the second pulse. It is shown that a cluster can be skinned by an intense short laser pulse, and the laser-intensity dependence of the skinned layer thickness can be reasonably explained by the laser-induced space charge field created in the cluster

  4. Novel phenomena in clusters irradiated by short-wavelength free-electron lasers

    International Nuclear Information System (INIS)

    Fukuzawa, Hironobu; Ueda, Kiyoshi

    2017-01-01

    By electron spectroscopy, we investigated various phenomena that are caused by the irradiation of extreme ultraviolet (EUV) and X-ray free-electron laser (FEL) pulses on rare-gas clusters. The results for the Ne clusters, which were irradiated by EUVFEL pulses at a photon energy of 20.3 eV below the ionization threshold, illustrate that novel interatomic processes yield low-energy electrons. The results for the Xe clusters, irradiated by EUVFEL pulses at a photon energy of 24.3 eV above the threshold, illustrate that nanoplasma is formed as a result of trapping the photoelectrons and consequently emits low-energy thermal electrons. The results for the Ar clusters irradiated by 5 keV XFEL pulses illustrate that nanoplasma is formed by trapping low-energy Auger electrons and secondary electrons in the tens of fs range, and continuous thermal emission from the plasma occurs in the ps range. (author)

  5. High-order harmonic generation in clusters irradiated by an infrared laser field of moderate intensity

    International Nuclear Information System (INIS)

    Zaretsky, D F; Korneev, Ph; Becker, W

    2010-01-01

    Extending the Lewenstein model of high-order harmonic generation (HHG) in a laser-irradiated atom, a model of HHG in a cluster is formulated. The constituent atoms of the cluster are assumed to be partly ionized. An electron freed through tunnelling may recombine either with its parent ion or with another ion in the vicinity. Harmonics due to the former process are coherent within the same cluster and may be coherent between different clusters, while harmonics due to the latter process are incoherent. Depending on the density of available ions, the incoherent mechanism may dominate the total harmonic yield, and the harmonic spectrum, which extends to higher energies, has a less distinct cutoff and an enhanced low-energy part.

  6. Ionizing and Nonionizing Radiation Protection. Module SH-35. Safety and Health.

    Science.gov (United States)

    Center for Occupational Research and Development, Inc., Waco, TX.

    This student module on ionizing and nonionizing radiation protection is one of 50 modules concerned with job safety and health. This module describes various types of ionizing and nonionizing radiation, and the situations in the workplace where potential hazards from radiation may exist. Following the introduction, 13 objectives (each keyed to a…

  7. Electron ionization and the Compton effect in double ionization of helium

    International Nuclear Information System (INIS)

    Samson, J.

    1994-01-01

    The author discusses ionization phenomena in helium, both photoionization and electron ionization. In particular he compares double ionization cross sections with total cross sections, as a function of electron energy, and photon energy. Data is discussed over the energy range up to 10 keV

  8. Down syndrome clusters in Germany after the Chernobyl accident

    International Nuclear Information System (INIS)

    Burkart, W.; Grosche, B.; Schoetzau, A.

    1997-01-01

    In two independent studies using different approaches and covering West Berlin and Bavaria, respectively, highly significant temporal clusters of Down syndrome were found. Both sharp increases occurred in areas receiving relatively low Chernobyl fallout and concomitant radiation exposures. Only for the Berlin cluster was fallout present at the time of the affected meiosis, whereas the Nuremberg cluster preceded the radioactive contamination by 1 month. Hypotheses on possible causal relationships are compared. Radiation from the Chernobyl accident is an unlikely factor, because the associated cumulative dose was so low in comparison with natural background. Microdosimetric considerations would indicate that fewer than 1 in 200 oocyte nuclei would have experienced an ionizing event from Chernobyl radioactivity. Given the lack of understanding of what causes Down syndrome, other than factors associated with increased maternal age, additional research into environmental and infectious risk factors is warranted. 23 refs., 4 figs., 2 tabs

  9. Evaluation of the quality of life in a sample of workers with potential risk to ionizing radiation

    International Nuclear Information System (INIS)

    Fernandes, Ivani M.; Silva, Amanda J. da; Potiens, Maria da Penha A.; Carneiro, Janete C.G. Gaburo

    2010-01-01

    The main objective of this study was to evaluate the Quality of life (QOL) in a sample of workers of IPEN/CNEN-SP, with potential risk to ionizing radiation; It aims also identify the social-demographic factors related to the workers and its influence on QOL as well to draw the workers profile who handling radioactive material. A quantitative, descriptive and exploratory study was carried out from March to April, 2009 at Radiopharmacy Directory of IPEN. The data were collected by a questionnaire with questions about social-demographic characteristics, working conditions the participants and the WHOQOL-Bref tool. The sample resulted in 86 answered questionnaires; representing 83.5% of the studied population which 80.2% of individuals were male. The mean age of individuals was 47.8 +- 7.0 years and the educational level was high, 55.8% with graduation. Regarding marital status, 74.4% were married. The average score on each domain of the WHOQOL-Bref was: physical (75.2), psychological (75.9), social (72.8) and environmental (62.5). The WHOQOL-Bref showed to be an adequate instrument with easy application for evaluation the QOL of workers exposed to ionizing radiation. The study provided an overview of the perception of QOL of the studied group based on the interviewees as reported by workers. (author)

  10. Saha's ionization equation for high Z elements

    International Nuclear Information System (INIS)

    Godwal, B.K.; Sikka, S.K.

    1977-01-01

    Saha's ionization equation has been solved for high Z elements with the aim of providing input for opacity calculations. Results are presented for two elements, tungsten and uranium. The ionization potentials have been evaluated using the simple Bhor's formula with suitable effective charges for ions. The reliability of the free electron density, ion concentrations, etc., obtained from the Saha's equation solutions has been checked by comparing the P and E computed from them with those given by the Thomas-Fermi-Dirac equation of state. The agreement between the two is good from temperatures above 0.2 keV. (author)

  11. Design and capabilities of an experimental setup based on magnetron sputtering for formation and deposition of size-selected metal clusters on ultra-clean surfaces

    DEFF Research Database (Denmark)

    Hartmann, Hannes; Popok, Vladimir; Barke, Ingo

    2012-01-01

    The design and performance of an experimental setup utilizing a magnetron sputtering source for production of beams of ionized size-selected clusters for deposition in ultra-high vacuum is described. For the case of copper cluster formation the influence of different source parameters is studied...

  12. CONSTRAINING CLUSTER PHYSICS WITH THE SHAPE OF X-RAY CLUSTERS: COMPARISON OF LOCAL X-RAY CLUSTERS VERSUS ΛCDM CLUSTERS

    International Nuclear Information System (INIS)

    Lau, Erwin T.; Nagai, Daisuke; Kravtsov, Andrey V.; Vikhlinin, Alexey; Zentner, Andrew R.

    2012-01-01

    Recent simulations of cluster formation have demonstrated that condensation of baryons into central galaxies during cluster formation can drive the shape of the gas distribution in galaxy clusters significantly rounder out to their virial radius. These simulations generally predict stellar fractions within cluster virial radii that are ∼2-3 times larger than the stellar masses deduced from observations. In this paper, we compare ellipticity profiles of simulated clusters performed with varying input physics (radiative cooling, star formation, and supernova feedback) to the cluster ellipticity profiles derived from Chandra and ROSAT observations, in an effort to constrain the fraction of gas that cools and condenses into the central galaxies within clusters. We find that local relaxed clusters have an average ellipticity of ε = 0.18 ± 0.05 in the radial range of 0.04 ≤ r/r 500 ≤ 1. At larger radii r > 0.1r 500 , the observed ellipticity profiles agree well with the predictions of non-radiative simulations. In contrast, the ellipticity profiles of simulated clusters that include dissipative gas physics deviate significantly from the observed ellipticity profiles at all radii. The dissipative simulations overpredict (underpredict) ellipticity in the inner (outer) regions of galaxy clusters. By comparing simulations with and without dissipative gas physics, we show that gas cooling causes the gas distribution to be more oblate in the central regions, but makes the outer gas distribution more spherical. We find that late-time gas cooling and star formation are responsible for the significantly oblate gas distributions in cluster cores, but the gas shapes outside of cluster cores are set primarily by baryon dissipation at high redshift (z ≥ 2). Our results indicate that the shapes of X-ray emitting gas in galaxy clusters, especially at large radii, can be used to place constraints on cluster gas physics, making it potential probes of the history of baryonic

  13. Ionization detector

    International Nuclear Information System (INIS)

    Solomon, E.E.

    1980-01-01

    A safe and reliable apparatus for detecting products of combustion and aerosols in the atmosphere was developed which uses a beta source. It is easy to adjust for optimum performance. The ionization detector comprises a double chamber; one of the chambers is the basic sensing chamber. The sensing chamber is ported to both the secondary chambers to account for slow ambient changes in the atmosphere outside of the chamber. The voltages from the ionization chamber are adjusted with electrodes in each chamber. The ionization chamber contains baffles to direct the air to be sensed as well as an electrostatic screen. A unique electronic circuit provides an inexpensive and reliable means for detecting the signal change which occurs in the ionization chamber. The decision level of the alarm circuit can be adjusted to allow for any desired sensitivity. (D.N.)

  14. Theory of electron-impact ionization of atoms

    International Nuclear Information System (INIS)

    Kadyrov, A.S.; Stelbovics, A.T.; Bray, I.; Mukhamedzhanov, A.M.

    2004-01-01

    The existing formulations of electron-impact ionization of a hydrogenic target suffer from a number of formal problems including an ambiguous and phase-divergent definition of the ionization amplitude. An alternative formulation of the theory is given. An integral representation for the ionization amplitude which is free of ambiguity and divergence problems is derived and is shown to have four alternative, but equivalent, forms well suited for practical calculations. The extension to amplitudes of all possible scattering processes taking place in an arbitrary three-body system follows. A well-defined conventional post form of the breakup amplitude valid for arbitrary potentials including the long-range Coulomb interaction is given. Practical approaches are based on partial-wave expansions, so the formulation is also recast in terms of partial waves and partial-wave expansions of the asymptotic wave functions are presented. In particular, expansions of the asymptotic forms of the total scattering wave function, developed from both the initial and the final state, for electron-impact ionization of hydrogen are given. Finally, the utility of the present formulation is demonstrated on some well-known model problems

  15. Spatial cluster modelling

    CERN Document Server

    Lawson, Andrew B

    2002-01-01

    Research has generated a number of advances in methods for spatial cluster modelling in recent years, particularly in the area of Bayesian cluster modelling. Along with these advances has come an explosion of interest in the potential applications of this work, especially in epidemiology and genome research. In one integrated volume, this book reviews the state-of-the-art in spatial clustering and spatial cluster modelling, bringing together research and applications previously scattered throughout the literature. It begins with an overview of the field, then presents a series of chapters that illuminate the nature and purpose of cluster modelling within different application areas, including astrophysics, epidemiology, ecology, and imaging. The focus then shifts to methods, with discussions on point and object process modelling, perfect sampling of cluster processes, partitioning in space and space-time, spatial and spatio-temporal process modelling, nonparametric methods for clustering, and spatio-temporal ...

  16. Selective laser ionization for mass-spectral isotopic analysis

    International Nuclear Information System (INIS)

    Miller, C.M.; Nogar, N.S.; Downey, S.W.

    1983-01-01

    Resonant enhancement of the ionization process can provide a high degree of elemental selectivity, thus eliminating or drastically reducing the interference problem. In addition, extension of this method to isotopically selective ionization has the potential for greatly increasing the range of isotope ratios that can be determined experimentally. This gain can be realized by reducing or eliminating the tailing of the signal from the high-abundance isotope into that of the low-abundance isotope, augmenting the dispersion of the mass spectrometer. We briefly discuss the hardware and techniques used in both our pulsed and cw RIMS experiments. Results are presented for both cw ionization experiments on Lu/Yb mixtures, and spectroscopic studies of multicolor RIMS of Tc. Lastly, we discuss practical limits of cw RIMS analysis in terms of detection limits and measurable isotope ratios

  17. To the probe theory in a highly-ionized high-pressure plasma

    International Nuclear Information System (INIS)

    Baksht, F.G.; Rybakov, A.B.

    1997-01-01

    The probe theory in highly-ionized high-pressure plasma is presented. The situation typical for high-pressure plasma, when the plasma in the main part of the near-probe layer is in the state of local ionization equilibrium with general temperature for electrons and heavy particles. Possibility is discussed for determining the parameters of non-perturbed plasma through analysis of the probe characteristic at place of ion saturation, transition area and by the probe floating potential. The experiments were carried out by example of highly-ionized xenon plasma under atmospheric pressure

  18. Ionizing radiation in environment

    International Nuclear Information System (INIS)

    Jandl, J.; Petr, I.

    1988-01-01

    The basic terms are explained such as the atom, radioactivity, nuclear reaction, interaction of ionizing radiation with matter, etc. The basic dosimetric variables and units and properties of radionuclides and ionizing radiation are given. Natural and artificial sources of ionizing radiation are discussed with regard to the environment and the propagation and migration of radionuclides is described in the environment to man. The impact is explained of ionizing radiation on the cell and the somatic and genetic effects of radiation on man are outlined. Attention is devoted to protection against ionizing radiation and to radiation limits, also to the detection, dosimetry and monitoring of ionizing radiation in the environment. (M.D.). 92 figs., 40 tabs. 74 refs

  19. Physical interpretation and evaluation of the Kohn-Sham and Dyson components of the epsilon-I relations between the Kohn-Sham orbital energies and the ionization potentials

    NARCIS (Netherlands)

    Gritsenko, O.V.; Braida, B.; Baerends, E.J.

    2003-01-01

    Theoretical and numerical insight was gained into the relations between the Kohn-Sham orbital energies and relaxed vertical ionization potentials. A connection was made between the Kohn-Sham and Dyson one-electron theories. It was established that the energies of the occupied KS orbitals are

  20. Assessment of the climatic potential for tourism in Iran through biometeorology clustering

    Science.gov (United States)

    Roshan, Gholamreza; Yousefi, Robabe; Błażejczyk, Krzysztof

    2017-10-01

    This study presents a spatiotemporal analysis of bioclimatic comfort conditions for Iran using mean daily meteorological data from 1995 to 2014, analyzed through Physiological Equivalent Temperature (PET) index and Universal Thermal Climate Index (UTCI) indices, and bioclimatic clustering. The results of this study demonstrate that due to the climate variability across Iran during the year, there is at any point in time a location with climatic condition suitable for tourism. Mean values demonstrate maxima in bioclimatic comfort indices for the country in late winter and spring and minima for summer. Seven statistically significant clusters in bioclimatic indices were identified. Comparing these with clustering performed on PET and UTCI, the maximum overlaps between the two indices. In the following, the outputs of this research showed that most appropriate bioclimatic clustering for Iran includes seven clusters. These clustering locations according to climatic suitability for tourism provide a valuable contribution to tourism management in the country, particularly through marketing destinations to maximize tourist flow.

  1. Assessment of the climatic potential for tourism in Iran through biometeorology clustering.

    Science.gov (United States)

    Roshan, Gholamreza; Yousefi, Robabe; Błażejczyk, Krzysztof

    2018-04-01

    This study presents a spatiotemporal analysis of bioclimatic comfort conditions for Iran using mean daily meteorological data from 1995 to 2014, analyzed through Physiological Equivalent Temperature (PET) index and Universal Thermal Climate Index (UTCI) indices, and bioclimatic clustering. The results of this study demonstrate that due to the climate variability across Iran during the year, there is at any point in time a location with climatic condition suitable for tourism. Mean values demonstrate maxima in bioclimatic comfort indices for the country in late winter and spring and minima for summer. Seven statistically significant clusters in bioclimatic indices were identified. Comparing these with clustering performed on PET and UTCI, the maximum overlaps between the two indices. In the following, the outputs of this research showed that most appropriate bioclimatic clustering for Iran includes seven clusters. These clustering locations according to climatic suitability for tourism provide a valuable contribution to tourism management in the country, particularly through marketing destinations to maximize tourist flow.

  2. Combinations of elevated tissue miRNA-17-92 cluster expression and serum prostate-specific antigen as potential diagnostic biomarkers for prostate cancer.

    Science.gov (United States)

    Feng, Sujuan; Qian, Xiaosong; Li, Han; Zhang, Xiaodong

    2017-12-01

    The aim of the present study was to investigate the effectiveness of the miR-17-92 cluster as a disease progression marker in prostate cancer (PCa). Reverse transcription-quantitative polymerase chain reaction analysis was used to detect the microRNA (miR)-17-92 cluster expression levels in tissues from patients with PCa or benign prostatic hyperplasia (BPH), in addition to in PCa and BPH cell lines. Spearman correlation was used for comparison and estimation of correlations between miRNA expression levels and clinicopathological characteristics such as the Gleason score and prostate-specific antigen (PSA). Receiver operating curve (ROC) analysis was performed for evaluation of specificity and sensitivity of miR-17-92 cluster expression levels for discriminating patients with PCa from patients with BPH. Kaplan-Meier analysis was plotted to investigate the predictive potential of miR-17-92 cluster for PCa biochemical recurrence. Expression of the majority of miRNAs in the miR-17-92 cluster was identified to be significantly increased in PCa tissues and cell lines. Bivariate correlation analysis indicated that the high expression of unregulated miRNAs was positively correlated with Gleason grade, but had no significant association with PSA. ROC curves demonstrated that high expression of miR-17-92 cluster predicted a higher diagnostic accuracy compared with PSA. Improved discriminating quotients were observed when combinations of unregulated miRNAs with PSA were used. Survival analysis confirmed a high combined miRNA score of miR-17-92 cluster was associated with shorter biochemical recurrence interval. miR-17-92 cluster could be a potential diagnostic and prognostic biomarker for PCa, and the combination of the miR-17-92 cluster and serum PSA may enhance the accuracy for diagnosis of PCa.

  3. Pulse laser-induced generation of cluster codes from metal nanoparticles for immunoassay applications

    Directory of Open Access Journals (Sweden)

    Chia-Yin Chang

    2017-05-01

    Full Text Available In this work, we have developed an assay for the detection of proteins by functionalized nanomaterials coupled with laser-induced desorption/ionization mass spectrometry (LDI-MS by monitoring the generation of metal cluster ions. We achieved selective detection of three proteins [thrombin, vascular endothelial growth factor-A165 (VEGF-A165, and platelet-derived growth factor-BB (PDGF-BB] by modifying nanoparticles (NPs of three different metals (Au, Ag, and Pt with the corresponding aptamer or antibody in one assay. The Au, Ag, and Pt acted as metal bio-codes for the analysis of thrombin, VEGF-A165, and PDGF-BB, respectively, and a microporous cellulose acetate membrane (CAM served as a medium for an in situ separation of target protein-bound and -unbound NPs. The functionalized metal nanoparticles bound to their specific proteins were subjected to LDI-MS on the CAM. The functional nanoparticles/CAM system can function as a signal transducer and amplifier by transforming the protein concentration into an intense metal cluster ion signal during LDI-MS analysis. This system can selectively detect proteins at picomolar concentrations. Most importantly, the system has great potential for the detection of multiple proteins without any pre-concentration, separation, or purification process because LDI-MS coupled with CAM effectively removes all signals except for those from the metal cluster ions.

  4. Lyman-continuum leakage as dominant source of diffuse ionized gas in the Antennae galaxy

    Science.gov (United States)

    Weilbacher, Peter M.; Monreal-Ibero, Ana; Verhamme, Anne; Sandin, Christer; Steinmetz, Matthias; Kollatschny, Wolfram; Krajnović, Davor; Kamann, Sebastian; Roth, Martin M.; Erroz-Ferrer, Santiago; Marino, Raffaella Anna; Maseda, Michael V.; Wendt, Martin; Bacon, Roland; Dreizler, Stefan; Richard, Johan; Wisotzki, Lutz

    2018-04-01

    The Antennae galaxy (NGC 4038/39) is the closest major interacting galaxy system and is therefore often studied as a merger prototype. We present the first comprehensive integral field spectroscopic dataset of this system, observed with the MUSE instrument at the ESO VLT. We cover the two regions in this system which exhibit recent star formation: the central galaxy interaction and a region near the tip of the southern tidal tail. In these fields, we detect HII regions and diffuse ionized gas to unprecedented depth. About 15% of the ionized gas was undetected by previous observing campaigns. This newly detected faint ionized gas is visible everywhere around the central merger, and shows filamentary structure. We estimate diffuse gas fractions of about 60% in the central field and 10% in the southern region. We are able to show that the southern region contains a significantly different population of HII regions, showing fainter luminosities. By comparing HII region luminosities with the HST catalog of young star clusters in the central field, we estimate that there is enough Lyman-continuum leakage in the merger to explain the amount of diffuse ionized gas that we detect. We compare the Lyman-continuum escape fraction of each HII region against emission line ratios that are sensitive to the ionization parameter. While we find no systematic trend between these properties, the most extreme line ratios seem to be strong indicators of density bounded ionization. Extrapolating the Lyman-continuum escape fractions to the southern region, we conclude that simply from the comparison of the young stellar populations to the ionized gas there is no need to invoke other ionization mechanisms than Lyman-continuum leaking HII regions for the diffuse ionized gas in the Antennae. FITS images and Table of HII regions are available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/611/A95 and at http://muse-vlt.eu/science/antennae/

  5. Methemoglobinemia Hemotoxicity of Some Antimalarial 8-Aminoquinoline Analogues and Their Hydroxylated Derivatives: Density Functional Theory Computation of Ionization Potentials.

    Science.gov (United States)

    Ding, Yuanqing; Liu, Haining; Tekwani, Babu L; Nanayakkara, N P Dhammika; Khan, Ikhlas A; Walker, Larry A; Doerksen, Robert J

    2016-07-18

    The administration of primaquine (PQ), an essential drug for the treatment and radical cure of malaria, can lead to methemoglobin formation and life-threatening hemolysis for glucose-6-phosphate dehydrogenase deficient patients. The ionization potential (IP, a quantitative measure of the ability to lose an electron) of the metabolites generated by antimalarial 8-aminoquinoline (8-AQ) drugs like PQ has been believed to be correlated in part to this methemoglobinemia hemotoxicity: the lower the IP of an 8-AQ derivative, the higher the concentration of methemoglobin generated. In this work, demethoxylated primaquine (AQ02) was employed as a model, by intensive computation at the B3LYP-SCRF(PCM)/6-311++G**//B3LYP/6-31G** level in water, to study the effects of hydroxylation at various positions on the ionization potential. Compared to the parent AQ02, the IPs of AQ02's metabolites hydroxylated at N1', C5, and C7 were lower by 61, 30, and 19 kJ/mol, respectively, while differences in the IP relative to PQ were small for hydroxylation at all other positions. The C6 position, at which the IP of the hydroxylated metabolite was greater than that of AQ02, by 2 kJ/mol, was found to be unique. Several literature and proposed 8-AQ analogues were studied to evaluate substituent effects on their potential to generate methemoglobin, with the finding that hydroxylations at N1' and C5 contribute the most to the potential hemotoxicity of PQ-based antimalarials, whereas hydroxylation at C7 has little effect. Phenoxylation at C5 in PQ-based 8-AQs can block the hydroxylation at C5 and reduce the potential for methemoglobin generation, while -CF3 and chlorines attached to the phenolic ring can further reduce the risk. The H-shift at N1' during the cationization of hydroxylated metabolites of 8-AQs sharply decreased their IPs, but this effect can be significantly reduced by the introduction of an electron-withdrawing group to the quinoline core. The results and this approach may be

  6. Quantum statistical mechanics of dense partially ionized hydrogen.

    Science.gov (United States)

    Dewitt, H. E.; Rogers, F. J.

    1972-01-01

    The theory of dense hydrogenic plasmas beginning with the two component quantum grand partition function is reviewed. It is shown that ionization equilibrium and molecular dissociation equilibrium can be treated in the same manner with proper consideration of all two-body states. A quantum perturbation expansion is used to give an accurate calculation of the equation of state of the gas for any degree of dissociation and ionization. In this theory, the effective interaction between any two charges is the dynamic screened potential obtained from the plasma dielectric function. We make the static approximation; and we carry out detailed numerical calculations with the bound and scattering states of the Debye potential, using the Beth-Uhlenbeck form of the quantum second virial coefficient. We compare our results with calculations from the Saha equation.

  7. Current-voltage characteristic of parallel-plane ionization chamber with inhomogeneous ionization

    International Nuclear Information System (INIS)

    Stoyanov, D G

    2007-01-01

    The balances of particles and charges in the volume of parallel-plane ionization chamber are considered. Differential equations describing the distribution of current densities in the chamber volume are obtained. As a result of the differential equations solution an analytical form of the current-voltage characteristic of parallel-plane ionization chamber with inhomogeneous ionization in the volume is obtained

  8. Current-voltage characteristic of parallel-plane ionization chamber with inhomogeneous ionization

    Energy Technology Data Exchange (ETDEWEB)

    Stoyanov, D G [Faculty of Engineering and Pedagogy in Sliven, Technical University of Sofia, 59, Bourgasko Shaussee Blvd, 8800 Sliven (Bulgaria)

    2007-08-15

    The balances of particles and charges in the volume of parallel-plane ionization chamber are considered. Differential equations describing the distribution of current densities in the chamber volume are obtained. As a result of the differential equations solution an analytical form of the current-voltage characteristic of parallel-plane ionization chamber with inhomogeneous ionization in the volume is obtained.

  9. A positive (negative) surface ionization source concept for RIB generation

    International Nuclear Information System (INIS)

    Alton, G.D.; Mills, G.D.

    1995-01-01

    A novel, versatile, new concept, spherical-geometry, positive (negative) surface-ionization source has been designed and fabricated which will have the capability of generating both positive- and negative-ion beams without mechanical changes to the source. The source utilizes a highly permeable, high-work-function Ir ionizer (φ∼ = 5.29 eV) for ionizing highly electropositive atoms/molecules; while for negative-surface ionization, the work function is lowered to φ ∼ = 1.43 eV by continually feeding cesium vapor through the ionizer matrix. The use of Cs to effect low work function surfaces for negative ion beam generation has the potential of overcoming the chronic poisoning effects experienced with LaB 6 while enhancing the probability for negative ion formation of atomic and molecular species with low to intermediate electron affinities. The flexibility of operation in either mode makes it especially attractive for RIB applications and, therefore, the source will be used as a complementary replacement for the high-temperature electron impact ionization sources presently in use at the HRIBF The design features and operational principles of the source will be described in this report

  10. Yields of clustered DNA damage induced by charged-particle radiations of similar kinetic energy per nucleon: LET dependence in different DNA microenvironments

    International Nuclear Information System (INIS)

    Keszenman, D.J.; Sutherland, B.M.

    2010-01-01

    To determine the linear energy transfer (LET) dependence of the biological effects of densely ionizing radiation in relation to changes in the ionization density along the track, we measured the yields and spectrum of clustered DNA damages induced by charged particles of different atomic number but similar kinetic energy per nucleon in different DNA microenvironments. Yeast DNA embedded in agarose in solutions of different free radical scavenging capacity was irradiated with 1 GeV protons, 1 GeV/nucleon oxygen ions, 980 MeV/nucleon titanium ions or 968 MeV/nucleon iron ions. The frequencies of double-strand breaks (DSBs), abasic sites and oxypurine clusters were quantified. The total DNA damage yields per absorbed dose induced in non-radioquenching solution decreased with LET, with minor variations in radioquenching conditions being detected. However, the total damage yields per particle fluence increased with LET in both conditions, indicating a higher efficiency per particle to induce clustered DNA damages. The yields of DSBs and non-DSB clusters as well as the damage spectra varied with LET and DNA milieu, suggesting the involvement of more than one mechanism in the formation of the different types of clustered damages.

  11. Investigating the synthesis of ligated metal clusters in solution using a flow reactor and electrospray ionization mass spectrometry.

    Science.gov (United States)

    Olivares, Astrid; Laskin, Julia; Johnson, Grant E

    2014-09-18

    The scalable synthesis of ligated subnanometer metal clusters containing an exact number of atoms is of interest due to the highly size-dependent catalytic, electronic, and optical properties of these species. While significant research has been conducted on the batch preparation of clusters through reduction synthesis in solution, the processes of metal complex reduction as well as cluster nucleation, growth, and postreduction etching are still not well understood. Herein, we demonstrate a prototype temperature-controlled flow reactor for qualitatively studying cluster formation in solution at steady-state conditions. Employing this technique, methanol solutions of a chloro(triphenylphosphine)gold precursor, 1,4-bis(diphenylphosphino)butane capping ligand, and borane-tert-butylamine reducing agent were combined in a mixing tee and introduced into a heated capillary with a known length. In this manner, the temperature dependence of the relative abundance of different ionic reactants, intermediates, and products synthesized in real time was characterized qualitatively using online mass spectrometry. A wide distribution of doubly and triply charged cationic gold clusters was observed as well as smaller singly charged organometallic complexes. The results demonstrate that temperature plays a crucial role in determining the relative population of cationic gold clusters and, in general, that higher temperature promotes the formation of doubly charged clusters and singly charged organometallic complexes while reducing the abundance of triply charged species. Moreover, the distribution of clusters observed at elevated temperatures is found to be consistent with that obtained at longer reaction times at room temperature, thereby demonstrating that heating may be used to access cluster distributions characteristic of different stages of batch reduction synthesis in solution.

  12. Multiphoton ionization of H{sub 2}{sup +} in xuv laser pulses

    Energy Technology Data Exchange (ETDEWEB)

    Guan Xiaoxu; Secor, Ethan B.; Bartschat, Klaus [Department of Physics and Astronomy, Drake University, Des Moines, Iowa 50311 (United States); Schneider, Barry I. [Office of Cyberinfrastructure, National Science Foundation, Arlington, Virgina 22230 (United States)

    2011-09-15

    We consider the ionization of the hydrogen molecular ion after one-, two-, and three-photon absorption over a large range of photon energies between 9 and 40 eV in the fixed-nuclei approximation. The temporal development of the system is obtained in a fully ab initio time-dependent grid-based approach in prolate spheroidal coordinates. The alignment dependence of the one-photon ionization amplitude is highlighted in the framework of time-dependent perturbation theory. For one-photon ionization as a function of the nuclear separation, the calculations reveal a significant minimum in the ionization probability. The suppressed ionization is attributed to a Cooper-type minimum, which is similar, but not identical, to the cancellation effect observed in photoionization cross sections of some noble-gas atoms. The effect of the nonspherical two-center Coulomb potential is analyzed. For two- and three-photon ionization, the angle-integrated cross sections clearly map out intermediate-state resonances, and the predictions of the current computations agree very well with those from time-independent calculations. The dominant emission modes for two-photon ionization are found to be very similar in both resonance and off-resonance regions.

  13. Kinematic evidence of satellite galaxy populations in the potential wells of first-ranked cluster galaxies

    Science.gov (United States)

    Cowie, L. L.; Hu, E. M.

    1986-01-01

    The velocities of 38 centrally positioned galaxies (r much less than 100 kpc) were measured relative to the velocity of the first-ranked galaxy in 14 rich clusters. Analysis of the velocity distribution function of this sample and of previous data shows that the population cannot be fit by a single Gaussian. An adequate fit is obtained if 60 percent of the objects lie in a Gaussian with sigma = 250 km/s and the remainder in a population with sigma = 1400 km/s. All previous data sets are individually consistent with this conclusion. This suggests that there is a bound population of galaxies in the potential well of the central galaxy in addition to the normal population of the cluster core. This is taken as supporting evidence for the galactic cannibalism model of cD galaxy formation.

  14. Solvent Composition-Dependent Signal-Reduction of Molecular Ions Generated from Aromatic Compounds in (+) Atmospheric Pressure Photo Ionization Mass Spectrometry.

    Science.gov (United States)

    Lee, Seulgidaun; Ahmed, Arif; Kim, Sunghwan

    2018-03-30

    The ionization process is essential for successful mass spectrometry (MS) analysis because of its influence on selectivity and sensitivity. In particular, certain solvents reduce the ionization of the analyte, thereby reducing the overall sensitivity in APPI. Since the sensitivity varies greatly depending on the solvents, a fundamental understanding of the mechanism is required. Standard solutions were analyzed by (+) Atmospheric pressure photo ionization (APPI) QExactive ion trap mass spectrometer (Thermo Scientific). Each solution was infused directly to the APPI source at a flow rate 100 μl/min and the APPI source temperature was 300 °C. Other operating mass spectrometric parameters were maintained under the same conditions. Quantum mechanical calculations were carried out using the Gaussian 09 suite program. Density functional theory was used to calculate the reaction enthalpies (∆H) of reaction between toluene and other solvents. The experimental and theoretical results showed good agreement. The abundances of analyte ions were well correlated with the calculated ∆H values. Therefore, the results strongly support the suggested signal reduction mechanism. In addition, linear correlations between the abundance of toluene and analyte molecular ions were observed, which also supports the suggested mechanism. A solvent composition-dependent signal reduction mechanism was suggested and evaluated for the (+) atmospheric pressure photo ionization (APPI) mass spectrometry analysis of poly-aromatic hydrocarbons (PAHs) generating mainly molecular ions. Overall, the evidence provided in this work suggests that reactions between solvent cluster(s) and toluene molecular ions are responsible for the observed signal reductions. This article is protected by copyright. All rights reserved.

  15. IONIZATION IN ATMOSPHERES OF BROWN DWARFS AND EXTRASOLAR PLANETS. V. ALFVÉN IONIZATION

    International Nuclear Information System (INIS)

    Stark, C. R.; Helling, Ch.; Rimmer, P. B.; Diver, D. A.

    2013-01-01

    Observations of continuous radio and sporadic X-ray emission from low-mass objects suggest they harbor localized plasmas in their atmospheric environments. For low-mass objects, the degree of thermal ionization is insufficient to qualify the ionized component as a plasma, posing the question: what ionization processes can efficiently produce the required plasma that is the source of the radiation? We propose Alfvén ionization as a mechanism for producing localized pockets of ionized gas in the atmosphere, having sufficient degrees of ionization (≥10 –7 ) that they constitute plasmas. We outline the criteria required for Alfvén ionization and demonstrate its applicability in the atmospheres of low-mass objects such as giant gas planets, brown dwarfs, and M dwarfs with both solar and sub-solar metallicities. We find that Alfvén ionization is most efficient at mid to low atmospheric pressures where a seed plasma is easier to magnetize and the pressure gradients needed to drive the required neutral flows are the smallest. For the model atmospheres considered, our results show that degrees of ionization of 10 –6 -1 can be obtained as a result of Alfvén ionization. Observable consequences include continuum bremsstrahlung emission, superimposed with spectral lines from the plasma ion species (e.g., He, Mg, H 2 , or CO lines). Forbidden lines are also expected from the metastable population. The presence of an atmospheric plasma opens the door to a multitude of plasma and chemical processes not yet considered in current atmospheric models. The occurrence of Alfvén ionization may also be applicable to other astrophysical environments such as protoplanetary disks

  16. Examination of the limits of accuracy of the extended Koopmans' theorem ionization potentials into excited states of ions of LiH, He2, and Li2

    International Nuclear Information System (INIS)

    Morrison, R.C.; Dixon, C.M.; Mizell, J.R. Jr.

    1994-01-01

    A comparison is made between the ionization potentials (IPS) calculated by the extended Koopmans' theorem (EKT) and by taking energy differences (ΔCI) from configuration interaction calculations in the same basis. Several ionization potentials were calculated for LiH, He 2 , and Li 2 . The best ΔIP, the difference between the EKT IP and the corresponding ΔCI value, was 0.05 meV for the 2σ orbital for LiH and 83.5 meV for the 3σ orbital. The ΔIPs for He 2 were 0.7 meV for the 1σ u orbital, 6 eV for the 2σ u orbital, 5 meV for the 2σ g orbital, and 3 eV for the 3σ g orbital. The ΔIPs for Li 2 are 0.1 meV for 2σ g , 53 meV for 3σ g , 0.6 meV for 2σ u , and 1.73 eV for 3σ u

  17. Searching for Stable SinCn Clusters: Combination of Stochastic Potential Surface Search and Pseudopotential Plane-Wave Car-Parinello Simulated Annealing Simulations

    Directory of Open Access Journals (Sweden)

    Larry W. Burggraf

    2013-07-01

    Full Text Available To find low energy SinCn structures out of hundreds to thousands of isomers we have developed a general method to search for stable isomeric structures that combines Stochastic Potential Surface Search and Pseudopotential Plane-Wave Density Functional Theory Car-Parinello Molecular Dynamics simulated annealing (PSPW-CPMD-SA. We enhanced the Sunders stochastic search method to generate random cluster structures used as seed structures for PSPW-CPMD-SA simulations. This method ensures that each SA simulation samples a different potential surface region to find the regional minimum structure. By iterations of this automated, parallel process on a high performance computer we located hundreds to more than a thousand stable isomers for each SinCn cluster. Among these, five to 10 of the lowest energy isomers were further optimized using B3LYP/cc-pVTZ method. We applied this method to SinCn (n = 4–12 clusters and found the lowest energy structures, most not previously reported. By analyzing the bonding patterns of low energy structures of each SinCn cluster, we observed that carbon segregations tend to form condensed conjugated rings while Si connects to unsaturated bonds at the periphery of the carbon segregation as single atoms or clusters when n is small and when n is large a silicon network spans over the carbon segregation region.

  18. Theoretical study of the ionization of B2H5

    International Nuclear Information System (INIS)

    Curtiss, L.A.; Pople, J.A.

    1989-01-01

    Ab initio molecular orbital calculations at the G1 level of theory have been carried out on neutral B 2 H 5 radical, doubly bridged B 2 H + 5 cation, and the first triplet excited state of B 2 H + 5 . Singly bridged B 2 H 5 is 4.0 kcal/mol (without zero-point energies) more stable than doubly bridged B 2 H 5 . Based on this work and previous theoretical work on triply bridged B 2 H + 5 , ionization potentials (vertical and adiabatic) are determined for B 2 H 5 . The adiabatic ionization potentials of the two B 2 H 5 structures are 6.94 eV (singly bridged) and 7.53 eV (doubly bridged). A very large difference is found between the vertical and adiabatic ionization potentials (3.37 eV) of the singly bridged B 2 H 5 structure. The first triplet state of B 2 H + 5 is found to be 4.55 eV higher in energy than the lowest energy B 2 H + 5 cation (triply bridged). The results of this theoretical study support the interpretation of Ruscic, Schwarz, and Berkowitz of their recent photoionization measurements on B 2 H 5

  19. Biological Effects of Ionizing Radiation

    Science.gov (United States)

    Ingram, M.; Mason, W. B.; Whipple, G. H.; Howland, J. W.

    1952-04-07

    This report presents a review of present knowledge and concepts of the biological effects of ionizing radiations. Among the topics discussed are the physical and chemical effects of ionizing radiation on biological systems, morphological and physiological changes observed in biological systems subjected to ionizing radiations, physiological changes in the intact animal, latent changes following exposure of biological systems to ionizing radiations, factors influencing the biological response to ionizing radiation, relative effects of various ionizing radiations, and biological dosimetry.

  20. Ionization chambers

    International Nuclear Information System (INIS)

    Boag, J.W.

    1987-01-01

    Although a variety of solid-state and chemical methods for measuring radiation dose have been developed in recent decades and calorimetry can now provide an absolute standard of reference, ionization dosimetry retains its position as the most widely used, most convenient, and, in most situations, most accurate method of measuring either exposure or absorbed dose. The ionization chamber itself is the central element in this system of dosimetry. In this chapter the principles governing the construction and operation of ionization chambers of various types are examined. Since the ionization chambers now in general use are nearly all of commercial manufacture, the emphasis is on operating characteristics and interpretation of measurements rather than on details of construction, although some knowledge of the latter is often required when applying necessary corrections to the measured quantities. Examples are given of the construction of typical chambers designed for particular purposes, and the methods of calibrating them are discussed

  1. Resonance Raman Spectroscopy of Free Radicals Produced by Ionizing Radiation

    DEFF Research Database (Denmark)

    Wilbrandt, Robert Walter

    1984-01-01

    Applications of time-resolved resonance Raman spectroscopy to the study of short-lived free radicals produced by ionizing radiation are briefly reviewed. Potential advantages and limitations of this technique are discussed in the light of given examples. The reduction of p-nitrobenzylchloride and......Applications of time-resolved resonance Raman spectroscopy to the study of short-lived free radicals produced by ionizing radiation are briefly reviewed. Potential advantages and limitations of this technique are discussed in the light of given examples. The reduction of p......-nitrobenzylchloride and subsequent formation of the p-nitrobenzyl radical and the reaction of p-nitrotoluene with O– are studied by resonance Raman and optical absorption spectroscopy....

  2. The ionizing treatment of food

    International Nuclear Information System (INIS)

    1998-01-01

    This book of proceedings contains the talks given by the members of the Society of chemical experts of France (SECF) and by various specialists of the ionizing treatment during the scientific days of September 25-26, 1997. The aim of this meeting was to reconsider the effects of ionization from a scientific point of view and apart from the polemics generated by this domain. The following topics were discussed successively: source and characterization of a ionizing treatment, biological effects of ionization on food and the expected consequences, the ionizing treatment and the reduction of the vitamin C content of fruits and vegetables, is it safe to eat irradiated food?, the organoleptic modifications of food after ionization, quality assurance of dosimetry measurements in an industrial installation of food ionization, the French and European regulations in food ionization, the detection of irradiated foodstuffs, processed food and complex lipid matrices, sterilization of dishes for immuno-depressed patients using ionization. (J.S.)

  3. Quark cluster model in the three-nucleon system

    International Nuclear Information System (INIS)

    Osman, A.

    1986-11-01

    The quark cluster model is used to investigate the structure of the three-nucleon systems. The nucleon-nucleon interaction is proposed considering the colour-nucleon clusters and incorporating the quark degrees of freedom. The quark-quark potential in the quark compound bag model agrees with the central force potentials. The confinement potential reduces the short-range repulsion. The colour van der Waals force is determined. Then, the probability of quark clusters in the three-nucleon bound state systems are numerically calculated using realistic nuclear wave functions. The results of the present calculations show that quarks cluster themselves in three-quark systems building the quark cluster model for the trinucleon system. (author)

  4. Cluster-assisted multiple ionization of methyl iodide by a nanosecond laser: Influence of laser intensity on the kinetic energy and peak profile of multicharged ions

    International Nuclear Information System (INIS)

    Wen Lihua; Li Haiyang; Luo Xiaolin; Niu Dongmei; Xiao Xue; Wang Bin; Liang Feng; Hou Keyong; Shao Shiyong

    2006-01-01

    The dependences of kinetic energies and peak profiles of multicharged ions of I q+ (q = 2-3) and C 2+ on the laser intensity have been studied in detail by time-of-flight mass spectrometry, those multicharged ions are produced by irradiation of methyl iodide cluster beam with a nanosecond 532 nm Nd-YAG laser. Our experiments show that the kinetic energies released of multicharged ions increase linearly with the laser intensity in the range of 3 x 10 9 -2 x 10 11 W/cm 2 . The peaks of multicharged ions are split to forward ions and backward ions, and the ratio of the backward ions to forward ions decreases exponentially with laser intensity. The decreasing of backward ions is probably due to Coulomb scattering by the heavier I + ions when they turn around through the laser focus point. The linear dependence of kinetic energy of multicharged ions on laser intensity is interpreted by the ionization mechanism, in which the laser induced inverse bremsstrahlung heating of electron is the rate-limiting step

  5. Stability and mobility of self-interstitials and small interstitial clusters in α-iron: ab initio and empirical potential calculations

    International Nuclear Information System (INIS)

    Willaime, F.; Fu, C.C.; Marinica, M.C.; Dalla Torre, J.

    2005-01-01

    The stability and mobility of self-interstitials and small interstitial clusters, I n , in α-Fe is investigated by means of calculations performed in the framework of the density functional theory using the SIESTA code. The mono-, di- and tri-interstitials are shown to be made of (parallel) dumbbells and to migrate by nearest-neighbor translation-rotation jumps, according to Johnson's mechanism. The orientation of the dumbbells becomes energetically more favourable for I 5 and larger clusters. The performance of a semi-empirical potential recently developed for Fe, including ab initio self-interstitial data in the fitted properties, is evaluated over the present results. The superiority over previous semi-empirical potentials is confirmed. Finally the impact of the present results on the formation mechanism of loops, observed experimentally in α-Fe is discussed

  6. Laser ablation synthesis of arsenic-phosphide Asm Pn clusters from As-P mixtures. Laser desorption ionisation with quadrupole ion trap time-of-flight mass spectrometry: The mass spectrometer as a synthesizer.

    Science.gov (United States)

    Kubáček, Pavel; Prokeš, Lubomír; Pamreddy, Annapurna; Peña-Méndez, Eladia María; Conde, José Elias; Alberti, Milan; Havel, Josef

    2018-05-30

    Only a few arsenic phosphides are known. A high potential for the generation of new compounds is offered by Laser Ablation Synthesis (LAS) and when Laser Desorption Ionization (LDI) is coupled with simultaneous Time-Of-Flight Mass Spectrometry (TOFMS), immediate identification of the clusters can be achieved. LAS was used for the generation of arsenic phosphides via laser ablation of phosphorus-arsenic mixtures while quadrupole ion trap time-of-flight mass spectrometry (QIT-TOFMS) was used to acquire the mass spectra. Many new As m P n ± clusters (479 binary and 369 mono-elemental) not yet described in the literature were generated in the gas phase and their stoichiometry determined. The likely structures for some of the observed clusters arbitrary selected (20) were computed by density functional theory (DFT) optimization. LAS is an advantageous approach for the generation of new As m P n clusters, while mass spectrometry was found to be an efficient technique for the determination of cluster stoichiometry. The results achieved might inspire the synthesis of new materials. Copyright © 2018 John Wiley & Sons, Ltd.

  7. Electron-impact ionization cross section of rubidium

    International Nuclear Information System (INIS)

    Kim, Y.; Migdalek, J.; Siegel, W.; Bieron, J.

    1998-01-01

    A theoretical model for electron-impact ionization cross section has been applied to Rb and the theoretical cross section (from the threshold to 1 keV in incident energy) is in good agreement with the recent experimental data obtained using Rb atoms trapped in a magneto-optical trap. The theoretical model, called the binary-encounter endash dipole (BED) model, combines a modified Mott cross section with the high-energy behavior of Born cross sections. To obtain the continuum dipole oscillator strength df/dE of the 5s electron required in the BED model, we used Dirac-Fock continuum wave functions with a core polarization potential that reproduced the known position of the Cooper minimum in the photoionization cross section. For inner-shell ionization, we used a simpler version of df/dE, which retained the hydrogenic shape. The contributions of the 4p→4d, 5s, and 5p autoionizing excitations were estimated using the plane-wave Born approximation. As a by-product, we also present the dipole oscillator strengths for the 5s→np 1/2 and 5s→np 3/2 transitions for high principal quantum numbers n near the ionization threshold obtained from the Dirac-Fock wave functions with the same core polarization potential as that used for the continuum wave functions. copyright 1998 The American Physical Society

  8. Code of Practice for the Use of Ionizing Radiations in Secondary Schools.

    Science.gov (United States)

    National Health and Medical Research Council, Canberra (Australia).

    The appreciation of the potential hazard of ionizing radiation led to the setting up of national, and later, international commissions for the defining of standards of protection for the occupationally exposed worker in the use of ionizing radiation. However, in the last twenty years, with the large scale development of nuclear energy, the need…

  9. Penning ionization cross sections of excited rare gas atoms

    International Nuclear Information System (INIS)

    Ukai, Masatoshi; Hatano, Yoshihiko.

    1988-01-01

    Electronic energy transfer processes involving excited rare gas atoms play one of the most important roles in ionized gas phenomena. Penning ionization is one of the well known electronic energy transfer processes and has been studied extensively both experimentally and theoretically. The present paper reports the deexcitation (Penning ionization) cross sections of metastable state helium He(2 3 S) and radiative He(2 1 P) atoms in collision with atoms and molecules, which have recently been obtained by the authors' group by using a pulse radiolysis method. Investigation is made of the selected deexcitation cross sections of He(2 3 S) by atoms and molecules in the thermal collisional energy region. Results indicate that the cross sections are strongly dependent on the target molecule. The deexcitation probability of He(2 3 S) per collision increases with the excess electronic energy of He(2 3 S) above the ionization potential of the target atom or molecule. Another investigation, made on the deexcitation of He(2 1 P), suggests that the deexcitation cross section for He(2 1 P) by Ar is determined mainly by the Penning ionization cross section due to a dipole-dipole interaction. Penning ionization due to the dipole-dipole interaction is also important for deexcitation of He(2 1 P) by the target molecules examined. (N.K.)

  10. Specific cationic emission of cisplatin following ionization by swift protons

    International Nuclear Information System (INIS)

    Moretto-Capelle, P.; Champeaux, J.P.; Deville, C.; Sence, M.; Cafarelli, P.

    2016-01-01

    We have investigated collision-induced ionization and fragmentation by 100 keV protons of the radio sensitizing molecule cisplatin, which is used in cancer treatments. A large emission of HCl"+ and NH_2"+ is observed, but surprisingly, no cationic fragments containing platinum are detected, in contrast to ionization-dissociation induced by electronic collision. Theoretical investigations show that the ionization processes take place on platinum and on chlorine atoms. We propose new ionization potentials for cisplatin. Dissociation limits corresponding to the measured fragmentation mass spectrum have been evaluated and the theoretical results show that the non-observed cationic fragments containing platinum are mostly associated with low dissociation energies. We have also investigated the reaction path for the hydrogen transfer from the NH_3 group to the Cl atom, as well as the corresponding dissociation limits from this tautomeric form. Here again the cations containing platinum correspond to lower dissociation limits. Thus, the experimental results suggest that excited states, probably formed via inner-shell ionization of the platinum atom of the molecule, correlated to higher dissociation limits are favored. (authors)

  11. Specific cationic emission of cisplatin following ionization by swift protons

    Science.gov (United States)

    Moretto-Capelle, Patrick; Champeaux, Jean-Philippe; Deville, Charlotte; Sence, Martine; Cafarelli, Pierre

    2016-05-01

    We have investigated collision-induced ionization and fragmentation by 100 keV protons of the radio sensitizing molecule cisplatin, which is used in cancer treatments. A large emission of HCl+ and NH2+ is observed, but surprisingly, no cationic fragments containing platinum are detected, in contrast to ionization-dissociation induced by electronic collision. Theoretical investigations show that the ionization processes take place on platinum and on chlorine atoms. We propose new ionization potentials for cisplatin. Dissociation limits corresponding to the measured fragmentation mass spectrum have been evaluated and the theoretical results show that the non-observed cationic fragments containing platinum are mostly associated with low dissociation energies. We have also investigated the reaction path for the hydrogen transfer from the NH3 group to the Cl atom, as well as the corresponding dissociation limits from this tautomeric form. Here again the cations containing platinum correspond to lower dissociation limits. Thus, the experimental results suggest that excited states, probably formed via inner-shell ionization of the platinum atom of the molecule, correlated to higher dissociation limits are favored.

  12. The state of the warm and cold gas in the extreme starburst at the core of the Phoenix galaxy cluster (SPT-CLJ2344-4243)

    International Nuclear Information System (INIS)

    McDonald, Michael; Bautz, Marshall W.; Swinbank, Mark; Edge, Alastair C.; Hogan, Michael T.; Wilner, David J.; Bayliss, Matthew B.; Veilleux, Sylvain; Benson, Bradford A.; Marrone, Daniel P.; McNamara, Brian R.; Wei, Lisa H.

    2014-01-01

    We present new optical integral field spectroscopy (Gemini South) and submillimeter spectroscopy (Submillimeter Array) of the central galaxy in the Phoenix cluster (SPT-CLJ2344-4243). This cluster was previously reported to have a massive starburst (∼800 M ☉ yr –1 ) in the central, brightest cluster galaxy, most likely fueled by the rapidly cooling intracluster medium. These new data reveal a complex emission-line nebula, extending for >30 kpc from the central galaxy, detected at [O II]λλ3726, 3729, [O III]λλ4959, 5007, Hβ, Hγ, Hδ, [Ne III]λ3869, and He II λ4686. The total Hα luminosity, assuming Hα/Hβ = 2.85, is L Hα = 7.6 ± 0.4 ×10 43 erg s –1 , making this the most luminous emission-line nebula detected in the center of a cool core cluster. Overall, the relative fluxes of the low-ionization lines (e.g., [O II], Hβ) to the UV continuum are consistent with photoionization by young stars. In both the center of the galaxy and in a newly discovered highly ionized plume to the north of the galaxy, the ionization ratios are consistent with both shocks and active galactic nucleus (AGN) photoionization. We speculate that this extended plume may be a galactic wind, driven and partially photoionized by both the starburst and central AGN. Throughout the cluster we measure elevated high-ionization line ratios (e.g., He II/Hβ, [O III]/Hβ), coupled with an overall high-velocity width (FWHM ≳ 500 km s –1 ), suggesting that shocks are likely important throughout the interstellar medium of the central galaxy. These shocks are most likely driven by a combination of stellar winds from massive young stars, core-collapse supernovae, and the central AGN. In addition to the warm, ionized gas, we detect a substantial amount of cold, molecular gas via the CO(3-2) transition, coincident in position with the galaxy center. We infer a molecular gas mass of M H 2 = 2.2 ± 0.6 × 10 10 M ☉ , which implies that the starburst will consume its fuel in ∼30 Myr if

  13. Comparison of Degrees of Potential-Energy-Surface Anharmonicity for Complexes and Clusters with Hydrogen Bonds

    Science.gov (United States)

    Kozlovskaya, E. N.; Doroshenko, I. Yu.; Pogorelov, V. E.; Vaskivskyi, Ye. V.; Pitsevich, G. A.

    2018-01-01

    Previously calculated multidimensional potential-energy surfaces of the MeOH monomer and dimer, water dimer, malonaldehyde, formic acid dimer, free pyridine-N-oxide/trichloroacetic acid complex, and protonated water dimer were analyzed. The corresponding harmonic potential-energy surfaces near the global minima were constructed for series of clusters and complexes with hydrogen bonds of different strengths based on the behavior of the calculated multidimensional potential-energy surfaces. This enabled the introduction of an obvious anharmonicity parameter for the calculated potential-energy surfaces. The anharmonicity parameter was analyzed as functions of the size of the analyzed area near the energy minimum, the number of points over which energies were compared, and the dimensionality of the solved vibrational problem. Anharmonicity parameters for potential-energy surfaces in complexes with strong, medium, and weak H-bonds were calculated under identical conditions. The obtained anharmonicity parameters were compared with the corresponding diagonal anharmonicity constants for stretching vibrations of the bridging protons and the lengths of the hydrogen bridges.

  14. Heating and ionization in MHD shock waves propagating into partially ionized plasma

    International Nuclear Information System (INIS)

    Bighel, L.; Collins, A.R.; Cramer, N.F.; Watson-Munro, C.N.

    1975-09-01

    A model of the structure of MHD switch-on shocks propagating in a partially ionized plasma, in which the primary dissipation mechanism is friction between ions and neutrals, is here compared favourably with experimental results. Four degrees of upstream ionization were studied, ranging from almost complete to very small ionization. (author)

  15. Heating and ionization in MHD shock wave propagating into partially ionized plasma

    International Nuclear Information System (INIS)

    Bighel, L.; Collins, A.R.; Cramer, N.F.; Watson-Munro, C.N.

    1975-09-01

    A model of the structure of MHD switch-on shocks propagating in a partially ionized plasma, in which the primary dissipation mechanism is friction between ions and neutrals, is here compared favourably with experimental results. Four degrees of upstream ionization were studied, ranging from almost complete to very small ionization. (author)

  16. Five-photon ionization of atomic hydrogen at wavelengths around the threshold for four-photon ionization

    International Nuclear Information System (INIS)

    Gontier, Y.; Trahin, M.; Wolff-Rottke, B.; Rottke, H.; Welge, K.H.; Feldmann, D.

    1992-01-01

    Theoretical and experimental studies show the strong influence of the three-photon nearly resonant 2p state on four- and five-photon ionization of atomic hydrogen near the threshold for four-photon ionization. Changes in five-photon ionization occur when the four-photon ionization channel opens. The angular distributions of photoelectrons from five-photon ionization of H are studied at five wavelengths which cover the range from four-photon resonance with high-lying Rydberg states (n≥10) to direct four-photon ionization into the continuum. The role of resonances in this ionization process is discussed. A fair agreement is found in comparing experimental and theoretical results

  17. A VLT/MUSE galaxy survey towards QSO Q1410: looking for a WHIM traced by BLAs in inter-cluster filaments†

    Science.gov (United States)

    Pessa, Ismael; Tejos, Nicolas; Barrientos, L. Felipe; Werk, Jessica; Bielby, Richard; Padilla, Nelson; Morris, Simon L.; Prochaska, J. Xavier; Lopez, Sebastian; Hummels, Cameron

    2018-03-01

    Cosmological simulations predict that a significant fraction of the low-z baryon budget resides in large-scale filaments in the form of a diffuse plasma at temperatures T ˜ 105 - 107 K. However, direct observation of this so-called warm-hot intergalactic medium (WHIM) has been elusive. In the ΛCDM paradigm, galaxy clusters correspond to the nodes of the cosmic web at the intersection of several large-scale filamentary threads. In previous work, we used HST/COS data to conduct the first survey of broad H I Lyα absorbers (BLAs) potentially produced by WHIM in inter-cluster filaments. We targeted a single QSO, namely Q1410, whose sight-line intersects 7 independent inter-cluster axes at impact parameters cluster axes, we found 3 without any galaxy counterpart to stringent luminosity limits (˜4 × 108 L⊙ ˜0.01 L*), providing further evidence that these BLAs may represent genuine WHIM detections. We combined this sample with other suitable BLAs from the literature and inferred the corresponding baryon mean density for these filaments in the range Ω ^fil_bar= 0.02-0.04. Our rough estimates are consistent with the predictions from numerical simulations but still subject to large systematic uncertainties, mostly from the adopted geometry, ionization corrections and density profile.

  18. Ionizing feedback from massive stars in massive clusters - III. Disruption of partially unbound clouds

    Science.gov (United States)

    Dale, J. E.; Ercolano, B.; Bonnell, I. A.

    2013-03-01

    We extend our previous smoothed particle hydrodynamics parameter study of the effects of photoionization from O-stars on star-forming clouds to include initially unbound clouds. We generate a set of model clouds in the mass range 104-106 M⊙ with initial virial ratios Ekin/Epot = 2.3, allow them to form stars and study the impact of the photoionizing radiation produced by the massive stars. We find that, on the 3 Myr time-scale before supernovae are expected to begin detonating, the fraction of mass expelled by ionizing feedback is a very strong function of the cloud escape velocities. High-mass clouds are largely unaffected dynamically, while low-mass clouds have large fractions of their gas reserves expelled on this time-scale. However, the fractions of stellar mass unbound are modest and significant portions of the unbound stars are so only because the clouds themselves are initially partially unbound. We find that ionization is much more able to create well-cleared bubbles in the unbound clouds, owing to their intrinsic expansion, but that the presence of such bubbles does not necessarily indicate that a given cloud has been strongly influenced by feedback. We also find, in common with the bound clouds from our earlier work, that many of the systems simulated here are highly porous to photons and supernova ejecta, and that most of them will likely survive their first supernova explosions.

  19. Equipment for handling ionization chamber

    International Nuclear Information System (INIS)

    Altmann, J.

    1988-01-01

    The device consists of an ionization channel with an ionization chamber, of a support ring, axial and radial bearings, a sleeve, a screw gear and an electric motor. The ionization chamber is freely placed on the bottom of the ionization channel. The bottom part of the channel deviates from the vertical axis. The support ring propped against the axial bearing in the sleeve is firmly fixed to the top part of the ionization channel. The sleeve is fixed to the reactor lid. Its bottom part is provided with a recess for the radial bearing which is propped against a screw wheel firmly connected to the ionization channel. In measuring neutron flux, the screw wheel is rotated by the motor, thus rotating the whole ionization channel such that the ionization chamber is displaced into the reactor core.(J.B.). 1 fig

  20. Angular distributions of photoelectrons from free Na clusters

    International Nuclear Information System (INIS)

    Wopperer, P.; Dinh, P. M.; Faber, B.; Reinhard, P.-G.; Suraud, E.

    2010-01-01

    We explore, from a theoretical perspective, photoelectron angular distributions (PADs) of the Na clusters Na 8 , Na 10 , Na 12 , Na 18 , Na 3 + , Na 11 + , Na 13 + , and Na 19 + . The basis of the description is the time-dependent local-density approximation (TDLDA), augmented by a self-interaction correction (SIC) to describe ionization properties correctly. The scheme is solved on a numerical grid in coordinate space with absorbing bounds. We assume for each cluster system an isotropic ensemble of free clusters and develop for the case of one-photon emission analytical formulas for computing the orientation-averaged PAD on the basis of a few TDLDA-SIC calculations for properly chosen reference orientations. It turns out that all the information in the averaged PAD is contained in one anisotropy parameter. We find that this parameter varies very little with system size, but as a whole is crucially influenced by the detailed ionic structure. We also make comparisons with direct orientation averaging and consider one example reaching outside the perturbative regime.

  1. Foodstuffs preservation by ionization

    International Nuclear Information System (INIS)

    1991-12-01

    This document contains all the papers presented at the meeting on foodstuffs preservation by ionization. These papers deal especially with the food ionization process, its development and the view of the food industry on ionization. Refs and figs (F.M.)

  2. Ambient ionization mass spectrometry: A tutorial

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Min-Zong; Cheng, Sy-Chi; Cho, Yi-Tzu [Department of Chemistry, National Sun Yat-Sen University, Kaohsiung, Taiwan (China); Shiea, Jentaie, E-mail: jetea@fac.nsysu.edu.tw [Department of Chemistry, National Sun Yat-Sen University, Kaohsiung, Taiwan (China); Cancer Center, Kaohsiung Medical University, Kaohsiung, Taiwan (China)

    2011-09-19

    Highlights: {yields} Ambient ionization technique allows the direct analysis of sample surfaces with little or no sample pretreatment. {yields} We sort ambient ionization techniques into three main analytical strategies, direct ionization, direct desorption/ionization, and two-step ionization. {yields} The underlying principles of operation, ionization processes, detecting mass ranges, sensitivity, and representative applications of these techniques are described and compared. - Abstract: Ambient ionization is a set of mass spectrometric ionization techniques performed under ambient conditions that allows the direct analysis of sample surfaces with little or no sample pretreatment. Using combinations of different types of sample introduction systems and ionization methods, several novel techniques have been developed over the last few years with many applications (e.g., food safety screening; detection of pharmaceuticals and drug abuse; monitoring of environmental pollutants; detection of explosives for antiterrorism and forensics; characterization of biological compounds for proteomics and metabolomics; molecular imaging analysis; and monitoring chemical and biochemical reactions). Electrospray ionization and atmospheric pressure chemical ionization are the two main ionization principles most commonly used in ambient ionization mass spectrometry. This tutorial paper provides a review of the publications related to ambient ionization techniques. We describe and compare the underlying principles of operation, ionization processes, detecting mass ranges, sensitivity, and representative applications of these techniques.

  3. Ambient ionization mass spectrometry: A tutorial

    International Nuclear Information System (INIS)

    Huang, Min-Zong; Cheng, Sy-Chi; Cho, Yi-Tzu; Shiea, Jentaie

    2011-01-01

    Highlights: → Ambient ionization technique allows the direct analysis of sample surfaces with little or no sample pretreatment. → We sort ambient ionization techniques into three main analytical strategies, direct ionization, direct desorption/ionization, and two-step ionization. → The underlying principles of operation, ionization processes, detecting mass ranges, sensitivity, and representative applications of these techniques are described and compared. - Abstract: Ambient ionization is a set of mass spectrometric ionization techniques performed under ambient conditions that allows the direct analysis of sample surfaces with little or no sample pretreatment. Using combinations of different types of sample introduction systems and ionization methods, several novel techniques have been developed over the last few years with many applications (e.g., food safety screening; detection of pharmaceuticals and drug abuse; monitoring of environmental pollutants; detection of explosives for antiterrorism and forensics; characterization of biological compounds for proteomics and metabolomics; molecular imaging analysis; and monitoring chemical and biochemical reactions). Electrospray ionization and atmospheric pressure chemical ionization are the two main ionization principles most commonly used in ambient ionization mass spectrometry. This tutorial paper provides a review of the publications related to ambient ionization techniques. We describe and compare the underlying principles of operation, ionization processes, detecting mass ranges, sensitivity, and representative applications of these techniques.

  4. A magnetically levitated electrode ionization chamber of the noncontact measurement type

    International Nuclear Information System (INIS)

    Kawaguchi, Toshiro; Yoshimura, Atsushi

    2002-01-01

    A new type of ionization chamber with levitated electrode has been developed. In this ionization chamber, an ion-collection electrode levitates in the air without getting any physical support from the insulator. The electrode is charged by an electrostatic charger without physical contact. The charge of the electrode is read out at a Faraday cage periodically at a given time interval without physical contact. Because its electrode levitates, the ionization chamber produces no background current caused by leaks or piezo current. In addition, as the charging of its electrode and the read-out of its charge are carried out without physical contact, no irregular charge or contact potential difference due to the chattering between electrode and contact point occurs. Through experiments, it was found that this ionization chamber was able to measure the γ-ray dose such as the environmental radiation with a high degree of sensitivity. The minimum detectable value of ionization current when accumulated for 1 h is about 1.3x10 -17 A

  5. A magnetically levitated electrode ionization chamber of the noncontact measurement type

    CERN Document Server

    Kawaguchi, T

    2002-01-01

    A new type of ionization chamber with levitated electrode has been developed. In this ionization chamber, an ion-collection electrode levitates in the air without getting any physical support from the insulator. The electrode is charged by an electrostatic charger without physical contact. The charge of the electrode is read out at a Faraday cage periodically at a given time interval without physical contact. Because its electrode levitates, the ionization chamber produces no background current caused by leaks or piezo current. In addition, as the charging of its electrode and the read-out of its charge are carried out without physical contact, no irregular charge or contact potential difference due to the chattering between electrode and contact point occurs. Through experiments, it was found that this ionization chamber was able to measure the gamma-ray dose such as the environmental radiation with a high degree of sensitivity. The minimum detectable value of ionization current when accumulated for 1 h is a...

  6. Generalized augmented space theorem for correlated disorder and cluster coherent potential approximation

    International Nuclear Information System (INIS)

    Mookerjee, A.; Prasad, R.

    1993-09-01

    We present a method for calculating the electronic structure of disordered alloys with short range order (SRO) which guarantees positive density of states for all values of the SRO parameter. The method is based on the generalized augmented space theorem which is valid for alloys with SRO. This theorem is applied to alloys with SRO in the tight-binding linear muffin-tin orbital (TB-LMTO) framework. This is done by using the augmented space formulation of Mookerjee and cluster coherent potential approximation. As an illustration, the method is applied to a single band mode TB-LMTO Hamiltonian. We find that the SRO can induce substantial changes in the density of states. (author). 22 refs, 2 figs

  7. Group IIB-VIA semiconductor oxide cluster ions

    Science.gov (United States)

    Jayasekharan, Thankan

    2018-05-01

    Metal oxide cluster ions, MnOm± (M = Zn, Cd) and HgnOm- of various stoichiometry have been generated from solid IIB-VIA semiconductor oxides targets, (ZnO(s), CdO(s), and HgO(s)) by using pulse laser desorption ionization time of flight mass spectrometry with a laser of λ = 355 nm. Analysis of mass spectral data indicates the formation of stoichiometric cluster ions viz., (ZnO)n=1-30+ and (CdO)n=1-40+ along with -O bound anions, (ZnO)n=1-30O-, (CdO)n=1-40O- and (HgO)n=1-36O- from their respective solids. Further, metal oxoanions such as ZnOn=2,3-, CdOn=2,3,6-, and HgOn=2,3,6,7- have also been noted signifying the higher coordination ability of both Cd and Hg with O/O2/O3 species.

  8. Ionization versus indirect effects of ionizing radiation on cellular DNA

    International Nuclear Information System (INIS)

    Cadet, Jean; Ravanat, Jean-Luc; Douki, Thierry

    2012-01-01

    Emphasis has been placed in the last decade on the elucidation of the main degradation pathways of isolated DNA mediated by hydroxyl radical (OH) and one-electron oxidation reactions as the result of indirect and direct effects of ionizing radiation respectively. This has led to the isolation and characterization of about 100 oxidized purine and pyrimidine nucleosides if hydroperoxide precursors and diastereomers are included. However, far less information is available on the mechanisms of radiation-induced degradation of bases in cellular DNA mostly due partly to analytical difficulties. It may be reminded that the measurement of oxidized nucleosides and bases in nuclear DNA is still a challenging issue which until recently has been hampered by the use of inappropriate methods such as the GC-MS that have led to overestimated values of the lesions by factors varying between two and three orders of magnitude. At the present, using the accurate and sensitive HPLC/MS/MS assay, 11 single modified nucleosides and bases were found to be generated in cellular DNA upon exposure to gamma rays and heavy ions. This validates several of the OH-mediated oxidation pathways of thymine, guanine and adenine that were previously inferred from model studies. The concomitant decrease in the yields of oxidized bases with the increase in the LET of heavy ions is accounted for by the preponderance of indirect effects in the damaging action of ionizing radiation on DNA. Further evidence for the major role played by .OH was provided by the results of exposure of cells to high intensity 266 nm laser pulses. Under these conditions 8-oxo-7,8-dihydroguanine is mostly produced by biphotonic ionization of DNA nucleobases and subsequent hole migration to guanine bases. It is likely that some of the oxidized bases that have been isolated as single lesions are in fact involved in clustered damage. Interestingly it was recently shown that a single oxidation hit is capable of generating complex

  9. Assessment of hydrogen bonding effect on ionization of water from ambient to supercritical region–MD simulation approach

    International Nuclear Information System (INIS)

    Swiatla-Wojcik, D.; Mozumder, A.

    2014-01-01

    We present a novel, molecular dynamics (MD) simulation based, strategy to analyze how the degree of hydrogen bonding may influence the ionization and dissociation of water upon heating from ambient to supercritical temperatures. Calculations show a negligible change in the ionization energy up to 200 °C. At higher temperatures the ionization energy increases due to the decreasing degree of hydrogen bonding. The influence of density (pressure) is pronounced in the supercritical region. The ionization is more energy consuming in the less dense fluid. We also show that high temperature and low density may promote dissociation of the electronically excited water molecules. Implications on the initial radiation chemical yields of the hydrated electron, hydrogen atom and hydroxyl radical are discussed. - Highlights: • Up to 200 °C changes in the vertical and adiabatic ionization potentials are negligible. • At higher temperatures ionization is more energy consuming. • Ionization potential increases with decreasing density of supercritical water. • High temperature and low density promote dissociation of the excited molecules

  10. Ionization of food products

    International Nuclear Information System (INIS)

    Vasseur, J.P.

    1991-01-01

    After general remarks on foods preservation, on international works and on ionization future prospects, main irradiation sources are described. Recalls on radioactivity, on radiation-matter interaction, on toxicology of ionized foods and on ionized foods detection are given. Ionization applications to various products are reviewed, especially in: - Poultry meat - Fishing products - Fresh fruits and vegetables - Dry fruits and vegetables - spices, tea, infusion - prepacked products... An evaluation of economics and sociocultural impacts is presented in connection with recent experiments [fr

  11. Low-ionization galaxies and evolution in a pilot survey up to z = 1

    International Nuclear Information System (INIS)

    Giraud, Edmond; Gu Qiusheng; Melnick, Jorge; Selman, Fernando; Quintana, Hernan; Toledo, Ignacio; Zelaya, Paula

    2011-01-01

    We present galactic spectroscopic data from a pencil beam of 10.75' x 7.5' centered on the X-ray cluster RXJ0054.0-2823 at z = 0.29. We study the spectral evolution of galaxies from z = 1 down to the cluster redshift in a magnitude-limited sample at R ≤ 23, for which the statistical properties of the sample are well understood. We divide emission-line galaxies into star-forming galaxies, Low Ionization Nuclear Emission line Regions (LINERs), and Seyferts by using emission-line ratios of [OII], Hβ, and [OIII], and derive stellar fractions from population synthesis models. We focus our analysis on absorption and low-ionization galaxies. For absorption-line galaxies, we recover the well-known result that these galaxies have had no detectable evolution since z ∼ 0.6 - 0.7, but we also find that in the range z = 0.65 - 1, at least 50% of the stars in bright absorption systems are younger than 2.5 Gyr Faint absorption-line galaxies in the cluster at z = 0.29 also had significant star formation during the previous 2 - 3 Gyr, but their brighter counterparts seem to be only composed of old stars. At z ∼ 0.8, our dynamically young cluster had a truncated red-sequence. This result seems to be consistent with a scenario where the final assembly of E/S0 took place at z < 1. In the volume-limited range 0.35 ≤ z ≤ 0.65, we find that 23% of the early-type galaxies have LINER-like spectra with Hβ in absorption and have a significant component of A stars. The vast majority of LINERs in our sample have significant populations of young and intermediate-aged stars and are thus not related to AGNs, but to the population of 'retired galaxies' recently identified by Cid Fernandes et al. in the Sloan Digital Sky Survey (SDSS). Early-type LINERs with various fractions of A stars and E+A galaxies appear to play an important role in the formation of the red sequence.

  12. Feasibility of Ionization-Mediated Pathway for Ultraviolet-Induced Melanin Damage.

    Science.gov (United States)

    Mandal, Mukunda; Das, Tamal; Grewal, Baljinder K; Ghosh, Debashree

    2015-10-22

    Melanin is the pigment found in human skin that is responsible for both photoprotection and photodamage. Recently there have been reports that greater photodamage of DNA occurs when cells containing melanin are irradiated with ultraviolet (UV) radiation, thus suggesting that the photoproducts of melanin cause DNA damage. Photoionization processes have also been implicated in the photodegradation of melanin. However, not much is known about the oxidation potential of melanin and its monomers. In this work we calculate the ionization energies of monomers, dimers, and few oligomers of eumelanin to estimate the threshold energy required for the ionization of eumelanin. We find that this threshold is within the UV-B region for eumelanin. We also look at the charge and spin distributions of the various ionized states of the monomers that are formed to understand which of the ionization channels might favor monomerization from a covalent dimer.

  13. Measurement of the first ionization potential of lawrencium, element 103.

    Science.gov (United States)

    Sato, T K; Asai, M; Borschevsky, A; Stora, T; Sato, N; Kaneya, Y; Tsukada, K; Düllmann, Ch E; Eberhardt, K; Eliav, E; Ichikawa, S; Kaldor, U; Kratz, J V; Miyashita, S; Nagame, Y; Ooe, K; Osa, A; Renisch, D; Runke, J; Schädel, M; Thörle-Pospiech, P; Toyoshima, A; Trautmann, N

    2015-04-09

    The chemical properties of an element are primarily governed by the configuration of electrons in the valence shell. Relativistic effects influence the electronic structure of heavy elements in the sixth row of the periodic table, and these effects increase dramatically in the seventh row--including the actinides--even affecting ground-state configurations. Atomic s and p1/2 orbitals are stabilized by relativistic effects, whereas p3/2, d and f orbitals are destabilized, so that ground-state configurations of heavy elements may differ from those of lighter elements in the same group. The first ionization potential (IP1) is a measure of the energy required to remove one valence electron from a neutral atom, and is an atomic property that reflects the outermost electronic configuration. Precise and accurate experimental determination of IP1 gives information on the binding energy of valence electrons, and also, therefore, on the degree of relativistic stabilization. However, such measurements are hampered by the difficulty in obtaining the heaviest elements on scales of more than one atom at a time. Here we report that the experimentally obtained IP1 of the heaviest actinide, lawrencium (Lr, atomic number 103), is 4.96(+0.08)(-0.07) electronvolts. The IP1 of Lr was measured with (256)Lr (half-life 27 seconds) using an efficient surface ion-source and a radioisotope detection system coupled to a mass separator. The measured IP1 is in excellent agreement with the value of 4.963(15) electronvolts predicted here by state-of-the-art relativistic calculations. The present work provides a reliable benchmark for theoretical calculations and also opens the way for IP1 measurements of superheavy elements (that is, transactinides) on an atom-at-a-time scale.

  14. Theory of small atomic-like 2D dust clusters

    International Nuclear Information System (INIS)

    Amiranashvili, Sh.G.; Gousein-zade, N.G.; Tsytovich, V.N.

    2002-01-01

    In several experiments atom-like dust clusters with parabolic confining potential were observed [1-3]. Here we present a general theory of 2D clusters confined by (1/2)m dω 0 2 r2 potential with arbitrary pair interaction potential depending on the inter-dust distance. It describes the equilibrium conditions, normal modes, their frequencies and possible instabilities of clusters with arbitrary N number of grains. The mono-layer clusters can have 2N frequencies of oscillations in the cluster plane among which 3 modes are trivial (ω = 0 and double degenerate frequency of oscillation in the potential well). The 2N - 3 non-trivial modes are considered. For example, for square dust cluster with potential V(r) the equilibrium is described by ω 0 2 = -(4/m) [V'(√(2)R) + V'(2R)], the frequency of radial oscillations is ω2 = (16R2/m) [V''(√(2)R) + 2V''(2R)], the two single modes frequencies are ω2 (32R2/m)V''(2R); ω2 = (16R2/m)V''(√(2)r) and one double degenerated mode frequency is ω2 = (1/m) [V'√(2)R) - V'(2R) + 4R2V''(√(2)R)] where ' corresponds to the differentiation of the potential V(r) with respect to √(r). The general stability criterion was found and investigated for N ≥ 4. The pair interaction potential V(r) is considered as a sum of different attraction and repulsion terms , including that which describe the non-screened collective and non collective attraction, the screened non-Coulomb interaction and the non-screened repulsion. The collective non-screened potential causes the absence of equilibria at certain dust cluster sizes. For screened Coulomb potential Vc(r) = (Z d 2 e2αscr/r)exp(-r/λscr) the clusters with the size R are considered. The pentagon cluster is found to be stable for R < 3.3λscr and the clusters with N ≥ 6 are found to be always unstable. The measurements of the frequencies of the cluster modes, the thresholds of cluster equilibria and the stability of the clusters can be used for detection of the dust

  15. Clustering of near clusters versus cluster compactness

    International Nuclear Information System (INIS)

    Yu Gao; Yipeng Jing

    1989-01-01

    The clustering properties of near Zwicky clusters are studied by using the two-point angular correlation function. The angular correlation functions for compact and medium compact clusters, for open clusters, and for all near Zwicky clusters are estimated. The results show much stronger clustering for compact and medium compact clusters than for open clusters, and that open clusters have nearly the same clustering strength as galaxies. A detailed study of the compactness-dependence of correlation function strength is worth investigating. (author)

  16. Making MUSIC: A multiple sampling ionization chamber

    International Nuclear Information System (INIS)

    Shumard, B.; Henderson, D.J.; Rehm, K.E.; Tang, X.D.

    2007-01-01

    A multiple sampling ionization chamber (MUSIC) was developed for use in conjunction with the Atlas scattering chamber (ATSCAT). This chamber was developed to study the (α, p) reaction in stable and radioactive beams. The gas filled ionization chamber is used as a target and detector for both particles in the outgoing channel (p + beam particles for elastic scattering or p + residual nucleus for (α, p) reactions). The MUSIC detector is followed by a Si array to provide a trigger for anode events. The anode events are gated by a gating grid so that only (α, p) reactions where the proton reaches the Si detector result in an anode event. The MUSIC detector is a segmented ionization chamber. The active length of the chamber is 11.95 in. and is divided into 16 equal anode segments (3.5 in. x 0.70 in. with 0.3 in. spacing between pads). The dead area of the chamber was reduced by the addition of a Delrin snout that extends 0.875 in. into the chamber from the front face, to which a mylar window is affixed. 0.5 in. above the anode is a Frisch grid that is held at ground potential. 0.5 in. above the Frisch grid is a gating grid. The gating grid functions as a drift electron barrier, effectively halting the gathering of signals. Setting two sets of alternating wires at differing potentials creates a lateral electric field which traps the drift electrons, stopping the collection of anode signals. The chamber also has a reinforced mylar exit window separating the Si array from the target gas. This allows protons from the (α, p) reaction to be detected. The detection of these protons opens the gating grid to allow the drift electrons released from the ionizing gas during the (α, p) reaction to reach the anode segment below the reaction

  17. Making MUSIC: A multiple sampling ionization chamber

    Science.gov (United States)

    Shumard, B.; Henderson, D. J.; Rehm, K. E.; Tang, X. D.

    2007-08-01

    A multiple sampling ionization chamber (MUSIC) was developed for use in conjunction with the Atlas scattering chamber (ATSCAT). This chamber was developed to study the (α, p) reaction in stable and radioactive beams. The gas filled ionization chamber is used as a target and detector for both particles in the outgoing channel (p + beam particles for elastic scattering or p + residual nucleus for (α, p) reactions). The MUSIC detector is followed by a Si array to provide a trigger for anode events. The anode events are gated by a gating grid so that only (α, p) reactions where the proton reaches the Si detector result in an anode event. The MUSIC detector is a segmented ionization chamber. The active length of the chamber is 11.95 in. and is divided into 16 equal anode segments (3.5 in. × 0.70 in. with 0.3 in. spacing between pads). The dead area of the chamber was reduced by the addition of a Delrin snout that extends 0.875 in. into the chamber from the front face, to which a mylar window is affixed. 0.5 in. above the anode is a Frisch grid that is held at ground potential. 0.5 in. above the Frisch grid is a gating grid. The gating grid functions as a drift electron barrier, effectively halting the gathering of signals. Setting two sets of alternating wires at differing potentials creates a lateral electric field which traps the drift electrons, stopping the collection of anode signals. The chamber also has a reinforced mylar exit window separating the Si array from the target gas. This allows protons from the (α, p) reaction to be detected. The detection of these protons opens the gating grid to allow the drift electrons released from the ionizing gas during the (α, p) reaction to reach the anode segment below the reaction.

  18. Making MUSIC: A multiple sampling ionization chamber

    Energy Technology Data Exchange (ETDEWEB)

    Shumard, B. [Argonne National Laboratory, Building 203 H-113, Argonne, IL 60439 (United States)]. E-mail: shumard@phy.anl.gov; Henderson, D.J. [Argonne National Laboratory, Building 203 H-113, Argonne, IL 60439 (United States); Rehm, K.E. [Argonne National Laboratory, Building 203 H-113, Argonne, IL 60439 (United States); Tang, X.D. [Argonne National Laboratory, Building 203 H-113, Argonne, IL 60439 (United States)

    2007-08-15

    A multiple sampling ionization chamber (MUSIC) was developed for use in conjunction with the Atlas scattering chamber (ATSCAT). This chamber was developed to study the ({alpha}, p) reaction in stable and radioactive beams. The gas filled ionization chamber is used as a target and detector for both particles in the outgoing channel (p + beam particles for elastic scattering or p + residual nucleus for ({alpha}, p) reactions). The MUSIC detector is followed by a Si array to provide a trigger for anode events. The anode events are gated by a gating grid so that only ({alpha}, p) reactions where the proton reaches the Si detector result in an anode event. The MUSIC detector is a segmented ionization chamber. The active length of the chamber is 11.95 in. and is divided into 16 equal anode segments (3.5 in. x 0.70 in. with 0.3 in. spacing between pads). The dead area of the chamber was reduced by the addition of a Delrin snout that extends 0.875 in. into the chamber from the front face, to which a mylar window is affixed. 0.5 in. above the anode is a Frisch grid that is held at ground potential. 0.5 in. above the Frisch grid is a gating grid. The gating grid functions as a drift electron barrier, effectively halting the gathering of signals. Setting two sets of alternating wires at differing potentials creates a lateral electric field which traps the drift electrons, stopping the collection of anode signals. The chamber also has a reinforced mylar exit window separating the Si array from the target gas. This allows protons from the ({alpha}, p) reaction to be detected. The detection of these protons opens the gating grid to allow the drift electrons released from the ionizing gas during the ({alpha}, p) reaction to reach the anode segment below the reaction.

  19. Threshold electron impact ionization of molecules (CF4, CHF3, CH4, C3H8) and clusters (Ar, Ne, H2, D2), dissociative electron attachment to hydrogen and surface induced reactions of fullerenes (Cn, n=50-60)

    International Nuclear Information System (INIS)

    Fiegele, T.

    2001-02-01

    After many years of research the accurate determination and interpretation of threshold energies at which a molecule is ionized by electron impact remains still difficult. The reasons for this are a number of technical obstacles like preparing electrons with a high energy resolution and a complicated physical situation in the reaction complex involving a quantum mechanical many body system. The use of photoionization sometimes appears to be less difficult but nevertheless the values obtained by this technique are not directly comparable to those obtained by electron impact studies. With the use of a newly constructed hemispherical electron monochromator the interaction of electrons under high energy resolution (up to 30 meV) with atoms, molecules and clusters was investigated. In the present study two new techniques have been invoked to obtain more information about the energy resolution of the electrons. Up to now it was only possible to determine the electron energy resolution with the help of s-wave attachment cross sections, e.g. the Cl-/CCl4 resonance at 0 eV. The new techniques allow the investigation at higher energies (at about 12 up to about 58 eV) and by using positive ions. Especially in the case of measuring threshold energies of positive ions the new methods have the advantage that there is no need to change between positive and negative ions. Additionally one gets information about the calibration and the linearity of the energy scale. The value at which the resolution is determined lies also in the range of the threshold. The results show that the resolution is constant over a large electron energy range. Due to low ion signals at the threshold regions the used electron energy resolution was set at about 120 meV for most of the present measurements. In the present work it was for the first time possible to measure accurately the appearance energies for rare gas cluster ions (Ar, Ne) and for hydrogen cluster ions. There are two important observations

  20. Chemical data on ionizing and non-ionizing angiographic contrast materials

    International Nuclear Information System (INIS)

    Bonati, F.

    1980-01-01

    The cardiovascular effects of ionizing and non-ionizing contrast media are compared in experimental animals and in isolated heart preparations. The following parameters were recorded: peripheric arterial diastolic pressure, heart rate, duration of asystolic period, respiratory rate, contractility of the myocardium (dp/dt, LVSP, Vsub(max), EDV, ESV, SV). The observed changes are mainly due to the higher osmotic activity of the contrast media, as similar alterations were recorded after the injection of hyperosmotic glucose solution. It is concluded that administration of non-ionizing contrast media results in significantly less cardiovascular side effects. (L.E.)