WorldWideScience

Sample records for adsorbed explosive molecules

  1. Detection of adsorbed explosive molecules using thermal response of suspended microfabricated bridges

    DEFF Research Database (Denmark)

    Yi, Dechang; Greve, Anders; Hales, Jan Harry;

    2008-01-01

    Here we present a thermophysical technique that is capable of differentiating vapor phase adsorbed explosives from nonexplosives and is additionally capable of differentiating individual species of common explosive vapors. This technique utilizes pairs of suspended microfabricated silicon bridges...... that can be heated in a controlled fashion. The differential thermal response of the bridges with and without adsorbed explosive vapor shows unique and reproducible characteristics depending on the nature of the adsorbed explosives. The tunable heating rate method described here is capable of providing...... unique signals for subnanogram quantities of adsorbed explosives within 50 ms. (C) 2008 American Institute of Physics....

  2. Hydrophobic Porous Material Adsorbs Small Organic Molecules

    Science.gov (United States)

    Sharma, Pramod K.; Hickey, Gregory S.

    1994-01-01

    Composite molecular-sieve material has pore structure designed specifically for preferential adsorption of organic molecules for sizes ranging from 3 to 6 angstrom. Design based on principle that contaminant molecules become strongly bound to surface of adsorbent when size of contaminant molecules is nearly same as that of pores in adsorbent. Material used to remove small organic contaminant molecules from vacuum systems or from enclosed gaseous environments like closed-loop life-support systems.

  3. Size selective hydrophobic adsorbent for organic molecules

    Science.gov (United States)

    Sharma, Pramod K. (Inventor); Hickey, Gregory S. (Inventor)

    1997-01-01

    The present invention relates to an adsorbent formed by the pyrolysis of a hydrophobic silica with a pore size greater than 5 .ANG., such as SILICALITE.TM., with a molecular sieving polymer precursor such as polyfurfuryl alcohol, polyacrylonitrile, polyvinylidene chloride, phenol-formaldehyde resin, polyvinylidene difluoride and mixtures thereof. Polyfurfuryl alcohol is the most preferred. The adsorbent produced by the pyrolysis has a silicon to carbon mole ratio of between about 10:1 and 1:3, and preferably about 2:1 to 1:2, most preferably 1:1. The pyrolysis is performed as a ramped temperature program between about 100.degree. and 800.degree. C., and preferably between about 100.degree. and 600.degree. C. The present invention also relates to a method for selectively adsorbing organic molecules having a molecular size (mean molecular diameter) of between about 3 and 6 .ANG. comprising contacting a vapor containing the small organic molecules to be adsorbed with the adsorbent composition of the present invention.

  4. Dynamic scanning probe microscopy of adsorbed molecules on graphite

    OpenAIRE

    Berdunov, N.; Pollard, A J; Beton, P. H.

    2008-01-01

    We have used a combined dynamic scanning tunneling and atomic force microscope to study the organisation of weakly bound adsorbed molecules on a graphite substrate. Specifically we have acquired images of islands of the perylene derivative molecules. These weakly bound molecules may be imaged in dynamic STM, in which the probe is oscillated above the surface. We show that molecular resolution may be readily attained and that a similar mode of imaging may be realised using conventional STM arr...

  5. Adsorbed molecules in external fields: Effect of confining potential.

    Science.gov (United States)

    Tyagi, Ashish; Silotia, Poonam; Maan, Anjali; Prasad, Vinod

    2016-12-01

    We study the rotational excitation of a molecule adsorbed on a surface. As is well known the interaction potential between the surface and the molecule can be modeled in number of ways, depending on the molecular structure and the geometry under which the molecule is being adsorbed by the surface. We explore the effect of change of confining potential on the excitation, which is largely controlled by the static electric fields and continuous wave laser fields. We focus on dipolar molecules and hence we restrict ourselves to the first order interaction in field-molecule interaction potential either through permanent dipole moment or/and the molecular polarizability parameter. It is shown that confining potential shapes, strength of the confinement, strongly affect the excitation. We compare our results for different confining potentials. PMID:27387127

  6. Hydrogen molecule on lithium adsorbed graphene: A DFT study

    Science.gov (United States)

    Kaur, Gagandeep; Gupta, Shuchi; Gaganpreet, Dharamvir, Keya

    2016-05-01

    Electronic structure calculations for the adsorption of molecular hydrogen on lithium (Li) decorated and pristine graphene have been studied systematically using SIESTA code [1] within the framework of the first-principle DFT under the Perdew-Burke-Ernzerhof (PBE) form of the generalized gradient approximation (GGA)[2], including spin polarization. The energy of adsorption of hydrogen molecule on graphene is always enhanced by the presence of co-adsorbed lithium. The most efficient adsorption configuration is when H2 is lying parallel to lithium adsorbed graphene which is in contrast to its adsorption on pristine graphene (PG) where it prefers perpendicular orientation.

  7. Dynamics of different molecules adsorbed in porous media

    Indian Academy of Sciences (India)

    S Mitra; V S Kamble; A K Tripathi; N M Gupta; R Mukhopadhyay

    2004-08-01

    We present in this paper a comparative study on the dynamics of benzene, cyclohexane, and methanol molecules, confined in the pores of MCM-41 molecular sieve and HZSM-5 zeolite. The quasi-elastic neutron scattering (QENS) measurements revealed that the physical state of these adsorbed molecules depended not only on the structural characteristics of the host matrix but also on the chemical properties, such as dipole moment, of the guest molecules. Thus, while no motion was observed in the time-scale of 10−10 –10−12 s in the case of methanol, the larger size benzene and cyclohexane molecules are found to perform six-fold and three-fold jump rotation, respectively, when adsorbed inside the cages of HZSM-5 at room temperature. At the same time, all the three molecules are found to undergo a translational motion inside the pores of MCM-41 molecular sieves, the value of diffusion constant being the lowest in case of methanol because of its higher polarity. Translationl motion of the guest molecules inside the pores of MCM-41 can be satisfactorily described by Chudley–Eliott fixed jump length diffusion and accordingly the residence time, jump length and diffusion constant are estimated.

  8. Coulomb explosion in aromatic molecules and their deuterated derivatives

    Science.gov (United States)

    Tzallas, P.; Kosmidis, C.; Graham, P.; Ledingham, K. W. D.; McCanny, T.; Hankin, S. M.; Singhal, R. P.; Taday, P. F.; Langley, A. J.

    2000-12-01

    Coulomb explosion within some aromatic molecules (furan, pyrrole, pyridine and pyrazine) and their deuterated derivatives induced by strong fs laser fields (˜ 4×10 16 W/cm2) is studied at λ=790 nm by means of time-of-flight (TOF) mass spectrometry. It is found that in hydrogenated molecules the Coulomb explosion process begins at internuclear distances about twice larger than the equilibrium distance ( Re), while the expansion of the molecular skeleton in the deuterated derivatives is smaller. Based on the estimated kinetic energy values of the fragment ions, the charge distribution in the transient molecular species is also discussed.

  9. Electronic Structure Calculation of Adsorbate Gas Molecules on an Armchair Graphene Nanoribbon

    OpenAIRE

    Khadije Imani; Gholamhossein Jafari; Mohammad Reza Abolhasani

    2012-01-01

    By using the first-principle methods, we have investigated the adsorption of the CO, CO2, NO, and NH3 molecules on an armchair graphene nanoribbon (AGNR). The optimal adsorption positions and orientations of these molecules on AGNR are determined. The adsorption energies, the charge transfer, and the density of states (DOS) are obtained. The NO, CO, and CO2 adsorbed molecules act as an acceptor, and the NH3 adsorbed molecule acts as a donor. The NO and CO molecules contributed with localized ...

  10. Auger electron spectroscopy as a tool for measuring intramolecular charges of adsorbed molecules

    Science.gov (United States)

    Magkoev, T. T.

    1993-10-01

    A way for the determination of the values of intramolecular charges of adsorbed molecules of some binary dielectrics, based on Auger electron spectroscopy (AES), is proposed. These values can be obtained from the coverage dependences of the ratios of intensities of anion KL 23L 23 and KL 1L 1 Auger transitions, which are sensitive to the amount of charge at the 2p-orbitals. As an example, MgO adsorbed on Mo(110) is presented.

  11. LACTOFERRIN ADSORBED ONTO BIOMIMETIC HYDROXYAPATITE: A MULTIFUNCTIONAL ANTIMICROBIAL MOLECULE

    OpenAIRE

    Fulgione, Andrea

    2015-01-01

    Lactoferrin (LF), is an iron-binding protein, belonging to transferrin family. It is found in the mucosal secretions (tears, saliva, milk, and colostrums) of the majority of mammalian species, including humans. LF is a multitask molecule: it partecipates to iron absorption and distribution, but also displays anti-inflammatory, antioxidant, anticarcinogenic, and antimicrobial properties. Hydroxyapatite (HA) plays an important role in the formation of the bony skeleton and bone remodeling. A...

  12. Rotational Spectromicroscopy: Imaging the Orbital Interaction between Molecular Hydrogen and an Adsorbed Molecule

    Science.gov (United States)

    Li, Shaowei; Yuan, Dingwang; Yu, Arthur; Czap, Gregory; Wu, Ruqian; Ho, W.

    2015-05-01

    A hydrogen molecule can diffuse freely on the surface and be trapped above an adsorbed molecule within the junction of a scanning tunneling microscope. The trapped dihydrogen exhibits the properties of a free rotor. Here we show that the intermolecular interaction between dihydrogen and Mg-porphyrin (MgP) can be visualized by imaging j =0 to 2 rotational excitation of dihydrogen. The interaction leads to a weakened H-H bond and modest electron donation from the dihydrogen to the lowest unoccupied molecular orbital of MgP, a process similarly observed for the interaction between dihydrogen and an adsorbed Au atom.

  13. Rotational Spectromicroscopy: Imaging the Orbital Interaction between Molecular Hydrogen and an Adsorbed Molecule.

    Science.gov (United States)

    Li, Shaowei; Yuan, Dingwang; Yu, Arthur; Czap, Gregory; Wu, Ruqian; Ho, W

    2015-05-22

    A hydrogen molecule can diffuse freely on the surface and be trapped above an adsorbed molecule within the junction of a scanning tunneling microscope. The trapped dihydrogen exhibits the properties of a free rotor. Here we show that the intermolecular interaction between dihydrogen and Mg-porphyrin (MgP) can be visualized by imaging j=0 to 2 rotational excitation of dihydrogen. The interaction leads to a weakened H-H bond and modest electron donation from the dihydrogen to the lowest unoccupied molecular orbital of MgP, a process similarly observed for the interaction between dihydrogen and an adsorbed Au atom. PMID:26047242

  14. Local field distribution and configuration of CO molecules adsorbed on the nanostructure platinum surface

    Institute of Scientific and Technical Information of China (English)

    Huang Xiao-Jing; He Su-Zhen; Wu Chen-Xu

    2006-01-01

    This paper shows that the local electric field distribution near the nanostructure metallic surface is obtained by solving the Laplace equation, and furthermore, the configuration of CO molecules adsorbed on a Pt nanoparticle surface is obtained by using Monte Carlo simulation. It is found that the uneven local electric field distribution induced by the nanostructure surface can influence the configuration of carbon monoxide (CO) molecules by a force, which drags the adsorbates to the poles of the nanoparticles. This result, together with our results obtained before, may explain the experimental results that the nanostructure metallic surface can lead to abnormal phenomena such as anti-absorption infrared effects.

  15. Surface-enhanced Raman Scattering from Molecules Adsorbed on Mixed Silver/Gold Nanoparticle Surfaces

    Institute of Scientific and Technical Information of China (English)

    FANG Jing-huai; HUANG Yun-xia; LI Xia; DOU Xiao-ming

    2004-01-01

    @@ Introduction Since the first discovery of Surface-Enhanced Raman Scattering(SERS) from pyridine molecules adsorbed at roughened silver electrodes in 1974 by Fleischmann et al.[1],the research of SERS has made tremendous progress in applications of it to various fields of science and technology[2-8].

  16. On stabilization of free radicals under γ-irradiation of molecules adsorbed by zeolites

    International Nuclear Information System (INIS)

    Investigated are ESR spectra and stability of free radicals forming as a result of γ-irradiation at -196 deg of triethylbenzol, diethyl spirit of dimethylmalon acid and tret butylbenzol, sorbed by NaX and CaX zeolites at room and increased temperatures. Anomalously high stability is characteristic only of radicals formed of γ-irradiated molecules, traversing close to the diameter of zeolite entry windows. The obtained data testifies to the effect that radiospectroscopy in combination with radiation effect on the adsorbed substances can successfully be used as the most sensitive method for porous structure characteristic of mineral adsorbents, in particular, for direct investigation of activized physical adsorption processes

  17. On-surface magnetochemistry: controlling spins in adsorbed molecules by a chemical switch

    International Nuclear Information System (INIS)

    Full text: We are interested in controlling the magnetic properties of paramagnetic molecules adsorbed on ferromagnetic substrates. The transition-metal ions in the surface-adsorbed porphyrins / phthalocyanines have a free top site for an additional ligand to bind and to control the magnetic properties of the on-surface complex. We show switching-off, tuning and switching-on the magnetic moments in the adsorbed complexes. Because of the interaction with the surface, the exact outcome of those reactions can be different. The axial-ligand allows to modify this interaction and can thus be used to control the exchange-interaction with the substrate. We combine element specific x-ray magnetic circular dichroism (XMCD) with STM and DFT+U. (author)

  18. Rod-like cyanophenyl probe molecules nanoconfined to oxide particles: Density of adsorbed surface species

    Science.gov (United States)

    Frunza, Stefan; Frunza, Ligia; Ganea, Constantin Paul; Zgura, Irina; Brás, Ana Rita; Schönhals, Andreas

    2016-02-01

    Surface layers have already been observed by broadband dielectric spectroscopy for composite systems formed by adsorption of rod-like cyanophenyl derivates as probe molecules on the surface of oxide particles. In this work, features of the surface layer are reported; samples with different amounts of the probe molecules adsorbed onto oxide (nano) particles were prepared in order to study their interactions with the surface. Thermogravimetric analysis (TGA) was applied to analyze the amount of loaded probe molecules. The density of the surface species ns was introduced and its values were estimated from quantitative Fourier transform infrared spectroscopy (FTIR) coupled with TGA. This parameter allows discriminating the composites into several groups assuming a similar interaction of the probe molecules with the hosts of a given group. An influence factor H is further proposed as the ratio of the number of molecules in the surface layer showing a glassy dynamics and the number of molecules adsorbed tightly on the surface of the support: It was found for aerosil composites and used for calculating the maximum filling degree of partially filled silica MCM-41 composites showing only one dielectric process characteristic for glass-forming liquids and a bulk behavior for higher filling degrees.

  19. Modeling the binding of fulvic acid by goethite: the speciation of adsorbed FA molecules

    Science.gov (United States)

    Filius, Jeroen D.; Meeussen, Johannes C. L.; Lumsdon, David G.; Hiemstra, Tjisse; van Riemsdijk, Willem H.

    2003-04-01

    Under natural conditions, the adsorption of ions at the solid-water interface may be strongly influenced by the adsorption of organic matter. In this paper, we describe the adsorption of fulvic acid (FA) by metal(hydr)oxide surfaces with a heterogeneous surface complexation model, the ligand and charge distribution (LCD) model. The model is a self-consistent combination of the nonideal competitive adsorption (NICA) equation and the CD-MUSIC model. The LCD model can describe simultaneously the concentration, pH, and salt dependency of the adsorption with a minimum of only three adjustable parameters. Furthermore, the model predicts the coadsorption of protons accurately for an extended range of conditions. Surface speciation calculations show that almost all hydroxyl groups of the adsorbed FA molecules are involved in outer sphere complexation reactions. The carboxylic groups of the adsorbed FA molecule form inner and outer sphere complexes. Furthermore, part of the carboxylate groups remain noncoordinated and deprotonated.

  20. Kondo effect of an adsorbed cobalt phthalocyanine (CoPc) molecule: the role of quantum interference

    OpenAIRE

    Chiappe, G.; Louis, E.

    2006-01-01

    A recent experimental study showed that, distorting a CoPc molecule adsorbed on a Au(111) surface, a Kondo effect is induced with a temperature higher than 200 K. We examine a model in which an atom with strong Coulomb repulsion (Co) is surrounded by four atoms on a square (molecule lobes), and two atoms above and below it representing the apex of the STM tip and an atom on the gold surface (all with a single, half-filled, atomic orbital). The Hamiltonian is solved exactly for the isolated cl...

  1. Can circular dichroism in core-level photoemission provide a spectral fingerprint of adsorbed chiral molecules?

    Energy Technology Data Exchange (ETDEWEB)

    Allegretti, F [Physics Department, University of Warwick, Coventry CV4 7AL (United Kingdom); Polcik, M [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D 14195 Berlin (Germany); Sayago, D I [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D 14195 Berlin (Germany); Demirors, F [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D 14195 Berlin (Germany); O' Brien, S [Physics Department, University of Warwick, Coventry CV4 7AL (United Kingdom); Nisbet, G [Centre for Applied Catalysis, Department of Chemical and Biological Sciences, University of Huddersfield, Queensgate, Huddersfield HD1 3DH (United Kingdom); Lamont, C L A [Centre for Applied Catalysis, Department of Chemical and Biological Sciences, University of Huddersfield, Queensgate, Huddersfield HD1 3DH (United Kingdom); Woodruff, D P [Physics Department, University of Warwick, Coventry CV4 7AL (United Kingdom)

    2005-04-01

    The results of experimental measurements and theoretical simulations of circular dichroism in the angular distribution (CDAD) of photoemission from atomic core levels of each of the enantiomers of a chiral molecule, alanine, adsorbed on Cu(1 1 0) are presented. Measurements in, and out of, substrate mirror planes allow one to distinguish the CDAD due to the chirality of the sample from that due to a chiral experimental geometry. For these studies of oriented chiral molecules, the CDAD is seen not only in photoemission from the molecular chiral centre, but also from other atoms which have chiral geometries as a result of the adsorption. The magnitude of the CDAD due to the sample chirality differs for different adsorption phases of alanine, and for different emission angles and energies, but is generally small compared with CDAD out of the substrate mirror planes which is largely unrelated to the molecular chirality. While similar measurements of other molecules may reveal larger CDAD due to molecular chirality, the fact that the results for one chiral molecule show weak effects means that such CDAD is unlikely to provide a simple and routine general spectral fingerprint of adsorbed molecular chirality.

  2. Functionalisation of the hinge region in receptor molecules for explosive detection

    DEFF Research Database (Denmark)

    Krebs, Frederik C

    2003-01-01

    The functionalisation of the hinge region in a molecular tweezer molecule showing a strong binding to explosives is presented. Two versatile functional groups are introduced, a carboxylic acid and a bromine atom. (C) 2003 Elsevier Ltd. All rights reserved....

  3. Ultra-sensitive fluorescence spectroscopy of isolated surface-adsorbed molecules using an optical nanofiber.

    Science.gov (United States)

    Stiebeiner, A; Rehband, O; Garcia-Fernandez, R; Rauschenbeutel, A

    2009-11-23

    The strong radial confinement and the pronounced evanescent field of the guided light in optical nanofibers yield favorable conditions for ultra-sensitive surface spectroscopy of molecules deposited on the fiber. Using the guided mode of the nanofiber for both excitation and fluorescence collection, we present spectroscopic measurements on 3,4,9,10-perylenetetracarboxylic dianhydride molecules (PTCDA) at ambient conditions. Surface coverages as small as 1 per thousand of a compact monolayer still give rise to fluorescence spectra with a good signal to noise ratio. Moreover, we analyze and quantify the self-absorption effects due to reabsorption of the emitted fluorescence light by circumjacent surface-adsorbed molecules distributed along the fiber waist. PMID:19997412

  4. Homeotropic orientation of a nematic liquid crystal by bent-core molecules adsorbed on its surface

    Science.gov (United States)

    Hwang, Jiyong; Yang, Seungbin; Lee, Hyojin; Kim, Jongyoon; Lee, Ji-Hoon; Kang, Shin-Woong; Choi, E.-Joon

    2015-06-01

    We reported the promotion of a homeotropic alignment of a nematic liquid crystal (NLC) by bent-core liquid-crystal (BLC) Molecules adsorbed its surface. The BLC was mixed at various concentrations with the NLC, and the mixtures were injected into an empty cell with a cell gap of 13 μm. Although the pure NLC showed a heterogeneous orientation, the BLC-NLC mixture was gradually transformed to a homeotropic alignment with increasing concentration of the BLC. We investigated the surface topography of the samples by using an atomic force microscopy (AFM) and found that the BLC molecules were segregated into a polyimide (PI) surface and formed protrusion domains with diameters of 50-100 nm. The BLC protrusions might promote the homeotropic orientation of the NLC molecules.

  5. Redox transformations of adsorbed NO molecules on a Pt(100) electrode

    OpenAIRE

    Molodkina, E.B.; Botryakova, I.G.; Danilov, A.I.; Souza-Garcia, Janaina; Figueiredo, Marta C.; Feliu, Juan M.

    2014-01-01

    The electrochemical behavior of adsorbed NO molecules on a Pt(100) electrode has been studied in perchloric acid solutions by means of cyclic voltammetry. According to the literature data, a saturated NO adlayer with a coverage of ∼0.5 monolayers (MLs) is formed under open circuit conditions in an acidic nitrite solution as a result of a disproportionation reaction. The saturated adlayer is stable in the potential range of 0.4–0.9 V vs. a reversible hydrogen electrode in 0.1 M HClO4. NO molec...

  6. Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111)

    Science.gov (United States)

    Maurer, Reinhard J.; Liu, Wei; Poltavsky, Igor; Stecher, Thomas; Oberhofer, Harald; Reuter, Karsten; Tkatchenko, Alexandre

    2016-04-01

    We investigate the thermal and electronic collective fluctuations that contribute to the finite-temperature adsorption properties of flexible adsorbates on surfaces on the example of the molecular switch azobenzene C12 H10 N2 on the Ag(111) surface. Using first-principles molecular dynamics simulations, we obtain the free energy of adsorption that accurately accounts for entropic contributions, whereas the inclusion of many-body dispersion interactions accounts for the electronic correlations that govern the adsorbate binding. We find the adsorbate properties to be strongly entropy driven, as can be judged by a kinetic molecular desorption prefactor of 1024 s-1 that largely exceeds previously reported estimates. We relate this effect to sizable fluctuations across structural and electronic observables. A comparison of our calculations to temperature-programed desorption measurements demonstrates that finite-temperature effects play a dominant role for flexible molecules in contact with polarizable surfaces, and that recently developed first-principles methods offer an optimal tool to reveal novel collective behavior in such complex systems.

  7. Molecular resonant dissociation of surface-adsorbed molecules by plasmonic nanoscissors

    Science.gov (United States)

    Zhang, Zhenglong; Sheng, Shaoxiang; Zheng, Hairong; Xu, Hongxing; Sun, Mengtao

    2014-04-01

    The ability to break individual bonds or specific modes in chemical reactions is an ardently sought goal by chemists and physicists. While photochemistry based methodologies are very successful in controlling e.g. photocatalysis, photosynthesis and the degradation of plastic, it is hard to break individual molecular bonds for those molecules adsorbed on the surface because of the weak light-absorption in molecules and the redistribution of the resulting vibrational energy both inside the molecule and to its surrounding environment. Here we show how to overcome these obstacles with a plasmonic hot-electron mediated process and demonstrate a new method that allows the sensitive control of resonant dissociation of surface-adsorbed molecules by `plasmonic' scissors. To that end, we used a high-vacuum tip-enhanced Raman spectroscopy (HV-TERS) setup to dissociate resonantly excited NC2H6 fragments from Malachite green. The surface plasmons (SPs) excited at the sharp metal tip not only enhance the local electric field to harvest the light incident from the laser, but crucially supply `hot electrons' whose energy can be transferred to individual bonds. These processes are resonant Raman, which result in some active chemical bonds and then weaken these bonds, followed by dumping in lots of indiscriminant energy and breaking the weakest bond. The method allows for sensitive control of both the rate and probability of dissociation through their dependence on the density of hot electrons, which can be manipulated by tuning the laser intensity or tunneling current/bias voltage in the HV-TERS setup, respectively. The concepts of plasmonic scissors open up new versatile avenues for the deep understanding of in situ surface-catalyzed chemistry.The ability to break individual bonds or specific modes in chemical reactions is an ardently sought goal by chemists and physicists. While photochemistry based methodologies are very successful in controlling e.g. photocatalysis

  8. Uenbinding'' an adsorbed organic molecule: K plus PTCDA on Ag(110)

    Energy Technology Data Exchange (ETDEWEB)

    Bauer, Oliver; Schmitz, Christoph H.; Fiedler, Benjamin; Sokolowski, Moritz [Institut fuer Physikalische und Theoretische Chemie, Universitaet Bonn (Germany); Mercurio, Giuseppe; Subach, Sergey; Tautz, Frank Stefan [Institut fuer Bio- und Nanosysteme 3, Forschungszentrum Juelich (Germany)

    2010-07-01

    We have doped the well-known brick-wall structure of pristine PTCDA which is present in the monolayer on the Ag(110) surface with potassium (K) and investigated the induced structural and electronic changes at the interface. SPA-LEED measurements reveal that the structural order of the PTCDA molecules is strongly altered upon K dosing: A variety of co-existing binary phases is observed within the monolayer. In addition we have conducted XPS and NIXSW measurements on K+PTCDA/Ag(110). The photoemission experiments indicate that the K atoms preferentially interact with the carboxylic groups of the co-adsorbed PTCDA molecules. This interpretation is further supported by the NIXSW results: The adsorption geometries of the carboxylic and the anhydride oxygen (O) atoms are highly influenced by the presence of K on the surface, the bonding distances are extended. The adsorption height of the perylene core is also increased by K doping. Hence we conclude that the local Ag-O bonds at the interface are partially lifted by the co-adsorbed K and that K and Ag atoms compete for the interaction with the carboxylic groups of PTCDA while the bonding across the interface is weakened.

  9. Fossils, molecules and embryos: new perspectives on the Cambrian explosion

    Science.gov (United States)

    Valentine, J. W.; Jablonski, D.; Erwin, D. H.

    1999-01-01

    The Cambrian explosion is named for the geologically sudden appearance of numerous metazoan body plans (many of living phyla) between about 530 and 520 million years ago, only 1.7% of the duration of the fossil record of animals. Earlier indications of metazoans are found in the Neoproterozic; minute trails suggesting bilaterian activity date from about 600 million years ago. Larger and more elaborate fossil burrows appear near 543 million years ago, the beginning of the Cambrian Period. Evidence of metazoan activity in both trace and body fossils then increased during the 13 million years leading to the explosion. All living phyla may have originated by the end of the explosion. Molecular divergences among lineages leading to phyla record speciation events that have been earlier than the origins of the new body plans, which can arise many tens of millions of years after an initial branching. Various attempts to date those branchings by using molecular clocks have disagreed widely. While the timing of the evolution of the developmental systems of living metazoan body plans is still uncertain, the distribution of Hox and other developmental control genes among metazoans indicates that an extensive patterning system was in place prior to the Cambrian. However, it is likely that much genomic repatterning occurred during the Early Cambrian, involving both key control genes and regulators within their downstream cascades, as novel body plans evolved.

  10. Mechanism of charge transfer and its impacts on Fermi-level pinning for gas molecules adsorbed on monolayer WS2

    International Nuclear Information System (INIS)

    Density functional theory calculations were performed to assess changes in the geometric and electronic structures of monolayer WS2 upon adsorption of various gas molecules (H2, O2, H2O, NH3, NO, NO2, and CO). The most stable configuration of the adsorbed molecules, the adsorption energy, and the degree of charge transfer between adsorbate and substrate were determined. All evaluated molecules were physisorbed on monolayer WS2 with a low degree of charge transfer and accept charge from the monolayer, except for NH3, which is a charge donor. Band structure calculations showed that the valence and conduction bands of monolayer WS2 are not significantly altered upon adsorption of H2, H2O, NH3, and CO, whereas the lowest unoccupied molecular orbitals of O2, NO, and NO2 are pinned around the Fermi-level when these molecules are adsorbed on monolayer WS2. The phenomenon of Fermi-level pinning was discussed in light of the traditional and orbital mixing charge transfer theories. The impacts of the charge transfer mechanism on Fermi-level pinning were confirmed for the gas molecules adsorbed on monolayer WS2. The proposed mechanism governing Fermi-level pinning is applicable to the systems of adsorbates on recently developed two-dimensional materials, such as graphene and transition metal dichalcogenides

  11. Cross-sectional scanning probe microscopy on GaAs: Tip-induced band bending, buried acceptors and adsorbed molecules

    OpenAIRE

    Münnich, Gerhard

    2014-01-01

    This thesis presents low temperature scanning probe experiments performed in the cross-sectional geometry (X-SPM) on GaAs samples. In particular, three topics have been addressed. First, the GaAs(110) surface has been utilized as a substrate to adsorb iron-II-phthalocyanine molecules. The molecules were probed from scanning tunneling microscopy (STM) and spectroscopy (STS) and were found to be only weakly perturbed by the substrate. This is in analogy to molecules decoupled from a metalli...

  12. Imaging the wave functions of adsorbed molecules using angle-resolved photoemmision data

    Science.gov (United States)

    Lüftner, Daniel; Ules, Thomas; Reinisch, Eva Maria; Koller, Georg; Soubatch, Serguei; Tautz, F. Stefan; Ramsey, Michael G.; Puschnig, Peter

    2014-03-01

    The frontier electronic orbitals of molecules are the prime determinants of the respective compounds' chemical, electronic, and optical properties. Although orbitals are very powerful concepts, experimentally only the electron densities and energy levels are directly observable. As has been shown in recent publications, angle-resolved photoemission (ARPES) intensity maps of organic molecular layers are related to the absolute value of the Fourier transform of the initial state molecular orbital. However, the lost phase information impedes the back-transformation of the orbital into real space. Here, we show how molecular orbital images as well as the absent phase information can be retrieved by applying an iterative procedure which takes experimental ARPES maps as input and only assumes spatial confinement of the orbital. The method is demonstrated for several molecular orbitals of two proto-typical pi-conjugated molecules: the LUMO, HOMO, and HOMO-1 of pentacene, and the LUMO and HOMO of PTCDA. The technique is simple and robust and further emphasizes the capabilities of ARPES looking at spatial distributions of wave functions of adsorbed molecules thereby complementing data obtained from scanning probe methods.

  13. Room temperature differential conductance measurements of triethylamine molecules adsorbed on Si(001).

    Science.gov (United States)

    Naitabdi, Ahmed; Rochet, François; Carniato, Stéphane; Bournel, Fabrice; Gallet, Jean-Jacques

    2016-08-17

    We have measured the differential conductance of the triethylamine molecule (N(CH2CH3)3) adsorbed on Si(001)-2 × 1 at room temperature using scanning tunneling spectroscopy. Triethylamine can be engaged in a dative bonding with a silicon dimer, forming a Si-Si-N(CH2CH3)3 unit. We have examined the datively bonded adduct, either as an isolated molecule, or within an ordered molecular domain (reconstructed 4 × 2). The differential conductance curves, supported by DFT calculations, show that in the explored energy window (±2.5 near the Fermi level) the main features stem from the uncapped dangling bonds of the reacted dimer and of the adjacent unreacted ones that are electronically coupled The formation of a molecular domain, in which one dimer in two is left unreacted, is reflected in a shift of the up dimer atom occupied level away from the Fermi level, likely due to an increased π-bonding strength. In stark contrast with the preceding, pairs of dissociated molecule (a minority species) are electronically decoupled from the dimer dangling bond states. DFT calculation show that the lone-pair of the Si-N(CH2CH3)2 is a shallow level, that is clearly seen in the differential conductance curve. PMID:27499070

  14. Effect of resonance dipole-dipole interaction on spectra of adsorbed SF6 molecules.

    Science.gov (United States)

    Dobrotvorskaia, Anna N; Kolomiitsova, Tatiana D; Petrov, Sergey N; Shchepkin, Dmitriy N; Smirnov, Konstantin S; Tsyganenko, Alexey A

    2015-09-01

    Adsorption of SF6 on zinc oxide and on silicalite-1 was investigated by a combination of IR spectroscopy with the calculations of spectra by means of a modernized model, developed previously for liquids. Comparison of the experimental spectra and the results of modeling shows that the complex band shapes in spectra of adsorbed molecules with extremely high absorbance are due to the strong resonance dipole-dipole interaction (RDDI) rather that the surface heterogeneity or the presence of specific surface sites. Perfect agreement between calculated and observed spectra was found for ZnO, while some dissimilarity in band intensities for silicalite-1 was attributed to complicated geometry of molecular arrangement in the channels. PMID:25897721

  15. Correlation Between Energy Transfer Rate and Atomization Energy of Some Trinitro Aromatic Explosive Molecules

    Institute of Scientific and Technical Information of China (English)

    Su-hong Ge; Xin-lu Cheng; Zheng-lai Liu; Xiang-dong Yang; Fang-fang Dong

    2008-01-01

    An assumptive theoretical relationship is suggested to describe the property of molecular atomization energy and energy transfer rate in the initiation of explosions. To investigate the relationship between atomization energy and energy transfer rate, the number of doorway modes of explosives is estimated by the theory of Dlott and Fayer in which the rate is proportional to the number of normal mode vibrations. It was evaluated frequencies of normal mode vibrations of eight molecules by means of density functional theory (DFT) at the b3p86/6-31G(d,p) level. It is found that the number of doorway modes shows a linear correlation to the atomization energies of the molecules, which were also calculated by means of the same method. A mechanism of this correlation is discussed. It is also noted that in those explosives with similar molecular structure and molecular weight, the correlation between the atomization energy and the number of doorway modes is higher.

  16. Electronic structure and binding geometry of tetraphenylporphyrin-derived molecules adsorbed on metal and metal oxide surfaces

    Science.gov (United States)

    Coh, Senia

    Tetraphenylporphyrin (TPP)-derived molecules have been studied extensively as efficient photosensitizers when chemisorbed on the metal oxide substrates in dye-sensitized solar cells. Still, many fundamental electronic properties of the dye/oxide interface are not understood and need careful consideration. In this thesis we present a comprehensive study of the electronic structure, energy level alignment and the adsorption geometry of the TPP-derived dye molecules adsorbed on TiO2(110), ZnO(1120) and Ag(100) single crystal surfaces using ultra-high vacuum (UHV) based surface sensitive techniques. The alignment of the molecular energy levels with respect to the TiO 2 and ZnO band edges for all TPP-derived molecules we studied was found to be insensitive to either the nature of the functional groups located on the phenyl rings, presence of zinc as a central metal ion and different binding geometry of the molecules. Binding geometry, molecule-molecule interaction and the aggregation effects in the adsorbed layer, that were observed in the UV-visible spectra of the molecules adsorbed on ZnO substrate were not observed in the ultraviolet photoemission (UPS) and inverse photoemission (IPS) spectra of the occupied and unoccupied molecular states. Using near edge X-ray absorption fine structure (NEXAFS) and scanning tunneling microscopy (STM), binding geometry of the two representative TPP-derivatives was directly determined to be upright, with the porphyrin ring under large angle with respect to the surface for the p-ZnTCPP molecules and with the porphyrin ring parallel to the surface for the m-ZnTCPP molecules. We observe that the energies and the energy level alignment of the ZnTPP molecular levels measured in UPS and IPS depend on the substrate on which the molecules are adsorbed (Ag(100) or TiO2(110) single crystal surfaces). The differences are attributed to different charge screening properties of these two materials. Image charges created in the substrates during

  17. Observation and analysis of Fano-like lineshapes in the Raman spectra of molecules adsorbed at metal interfaces

    OpenAIRE

    Dey, S; Banik, M; Hulkko, E.; Rodriguez, K.; Apkarian, V. A.; Galperin, M.; Nitzan, A.

    2015-01-01

    Surface enhanced Raman spectra from molecules (bipyridyl ethylene) adsorbed on gold dumbells are observed to become increasingly asymmetric (Fano-like) at higher incident light intensity. The electronic temperature (inferred from the anti-Stokes (AS) electronic Raman signal increases at the same time while no vibrational AS scattering is seen. These observations are analyzed by assuming that the molecule-metal coupling contains an intensity dependent contribution (resulting from light-induced...

  18. Nature of free-electron-like states in PTCDA molecules adsorbed on an Ag(111) surface

    Energy Technology Data Exchange (ETDEWEB)

    Persson, Mats; Dyer, Matthew [Surface Science Research Centre, University of Liverpool, L69 3BX Liverpool (United Kingdom)

    2009-07-01

    Advances in molecular assembly experiments on metal surfaces and potential applications arising from them call for a better understanding of the electronic structure at the interface of metals and organic systems. There is a high interest in delocalized electronic states, because of their potential use in molecular and opto-electronics applications. Recently, unoccupied, free-electron-like states arising in mono layers of 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) molecules adsorbed on an Ag(111) surface at energies close to the Fermi energy have been observed by scanning tunneling and photoemission spectroscopies. So as to reveal the nature of these delocalized states we have carried out a density functional study of the electronic structure and local density of states of these systems. We show that the observed free-electron state originates from a Shockley surface state (SS) at the zone centre of the bare surface. The SS is shifted up by the interaction with the organic overlayer.

  19. Barriers to intramolecular rotation determined from the temperature dependence of the Henry constant in the region of adsorbed molecule rigidity failure

    Science.gov (United States)

    Dolgonosov, A. M.; Prudkovskii, A. G.

    2008-05-01

    A distribution for the rigid and nonrigid adsorbed molecule forms was found. Adsorbed molecule rigidity failure was shown to be accompanied by a weak nonlinear effect, which manifested itself as a temperature dependence of the Henry constant. A method for the determination of the barrier to intramolecular rotation from the temperature dependence of the molecule adsorption constant was suggested. Barriers to rotation about the C-C and C-O bonds were determined for several molecules.

  20. Nuclear magnetic resonance study of the structure of simple molecules adsorbed on metal surfaces: acetylene on platinum

    International Nuclear Information System (INIS)

    We have used NMR to determine the structure of acetylene (HC - CH) adsorbed at room temperature on small platinum particles by studying the 13C-13C, 13C-1H, and 1H-1H dipolar interactions among the nuclei in the adsorbed molecules. We find a model of 77% CCH2 and 23% HCCH to be the only one consistent with all of our data. The C-C bond length of the majority species, CCH2, is determined as 1.44 +- 0.02 A, midway between a single and double bond, suggesting that both carbon atoms bond to the surface. 36 references, 29 figures, 1 table

  1. Magnetic transitions induced by tunneling electrons in individual adsorbed M-phthalocyanine molecules (M=Fe and Co)

    OpenAIRE

    Gauyacq, J. P.; Novaes, Frederico D; Lorente, N.

    2010-01-01

    We report on a theoretical study of magnetic transitions induced by tunnelling electrons in individual adsorbed M-Phthalocyanine (M-Pc) molecules where M is a metal atom: Fe-Pc on a Cu(110)(2$\\times$1)-O surface and Co-Pc layers on Pb(111) islands. The magnetic transitions correspond to the change of orientation of the spin angular momentum of the metal ion with respect to the surroundings and possibly an applied magnetic field. The adsorbed Fe-Pc system is studied with a Density Functional T...

  2. Direct comparison of the electronic coupling efficiency of sulfur and selenium alligator clips for molecules adsorbed onto gold electrodes

    International Nuclear Information System (INIS)

    Scanning tunneling microscopy experiments have been performed to compare the electronic coupling provided by S and by Se used as alligator clips for bisthiol- and biselenol-terthiophene molecules adsorbed onto gold. The molecules were inserted in a dodecanethiol (DT) self-assembled monolayer. Their apparent height above the dodecanethiol matrix was used as a measure of the electronic coupling strength corresponding to S and Se, respectively. We show that the insertion behaviors of the two molecules are qualitatively the same, and that Se provides systematically a better coupling link than S, whatever the tunneling conditions

  3. Stabilization of explosive compounds on metallic surfaces

    International Nuclear Information System (INIS)

    Full text: Previous experiments on explosives like RDX, TNT or PETN in gas phase have shown that these molecules decay easily into several fragments upon low-energy electron attachment. These unimolecular decompositions are rather time consuming (several μs) and can be quenched when the molecules are embedded in helium nano droplets. With the use of a variable temperature scanning tunneling microscope, electron induced fragmentation of explosives is investigated for molecules adsorbed on single crystal metal surfaces. (author)

  4. Micro-differential thermal analysis detection of adsorbed explosive molecules using microfabricated bridges

    DEFF Research Database (Denmark)

    Senesac, Larry R.; Yi, Dechang; Greve, Anders;

    2009-01-01

    Although micromechanical sensors enable chemical vapor sensing with unprecedented sensitivity using variations in mass and stress, obtaining chemical selectivity using the micromechanical response still remains as a crucial challenge. Chemoselectivity in vapor detection using immobilized selectiv...

  5. Effects of molecule-insulator interaction on geometric property of a single phthalocyanine molecule adsorbed on an ultrathin NaCl film

    Science.gov (United States)

    Miwa, Kuniyuki; Imada, Hiroshi; Kawahara, Shota; Kim, Yousoo

    2016-04-01

    The adsorption structure and orientation of a metal-free phthalocyanine (H2Pc ) and a magnesium phthalocyanine (MgPc) on a bilayer of NaCl films were investigated both theoretically and experimentally by means of first-principles calculations based on density functional theory and by scanning tunneling microscopy. H2Pc is adsorbed with its center over the sodium cation, and H-N bonds in the molecule are aligned with the [100] or [010] surface direction of a bilayer (001)-terminated NaCl film. The most stable structures of MgPc on the NaCl film show two kinds of orientations corresponding to the molecule rotated by ±7∘ relative to the [110] surface direction, with the Mg cation positioned over the chlorine anion in both cases. The energetic barrier for switching between these orientations is as low as 9.0 meV, and during an STM measurement, an orientational change of MgPc can be observed. The interaction between the adsorbed molecule and the NaCl film were analyzed in terms of dispersion interaction, Mg-Cl chemical bonding, and electrostatic interaction. It is found that the small electrostatic interaction between the molecule and the film gives a dominant contribution to determining the molecular orientation. Our detailed and comprehensive studies of the molecule-insulator interaction will provide knowledge to understand and control the properties of molecules on an insulating material.

  6. NMR diffusion and relaxation measurements of organic molecules adsorbed in porous media

    International Nuclear Information System (INIS)

    a bipolar form of the pulsed field gradient has proved to be an efficient method for both reducing the cross-term between the applied and internal gradient and reducing the eddy current dead time. Without the use of a bipolar sequence, the measured diffusivities are likely to be underestimated. In order to get sufficient attenuation of the signal a stimulated-echo sequence together with magnetic field gradients have been used. It was then possible to increase the z-storage period to compensate for insufficient gradient strength. However, the employed diffusion probe and gradient power supply are able to generate magnetic field gradients that make the z-storage period unnecessary. In this work we also present a spin-echo analogue to the 13-interval PFGSTE sequence presented by Cotts et al., a so-called 11-interval bipolar PFGSE sequence. Conclusions: The molecular dynamics of four organic adsorbates confined in porous materials have been investigated. The confinement gives rise to substantial changes in the phase behaviour and molecular dynamics. From the line shape of the confined substances a narrow-line component superimposed on a broad resonance is observed at temperatures well below the transition point of the bulk material. This narrow-line component is, in the freezing region, attributed to the surface layer and the undercooled liquid in the smaller pores that remains unfrozen. In the low-temperature region, the narrow-line component corresponds to the surface layer, while the broad component originates from the crystalline phase at the centre of the pores. The persistent surface layer does not appear to crystallize at all, and a relatively high diffusion rate of this liquid-like phase is observed over a wide temperature range, even well below the transition point of the bulk material. However, with decreasing temperature T2 of the molecules in the surface layer becomes shorter and the contribution to the NMR signal decreases gradually. For pivalic acid and

  7. HCI-induced molecule fragmentation: non-Coulombic explosion and three-body effects

    International Nuclear Information System (INIS)

    The study of highly charged ion-induced diatomic (CO) and triatomic (CO2) molecules fragmentation by the coincident measurement of the fragment momenta is presented. It is shown that the experimental results together with ab initio calculations including a large number of potential energy curves evidence the limitation of the Coulomb explosion model to reproduce the dynamics of the fragmentation. The geometry modification of the CO2 molecule during the breakup is explored and the concerted or sequential nature of the dissociation is discussed for two fragmentation channels. Finally, the fragmentation of the H2 molecules following collisions with slow multicharged ions is analysed for various projectiles and energies. From the energy spectra, the effect of the projectile on the H+ fragments is evidenced. This three-body effect is discussed in connection with the results of two model calculations including or not the role of the projectile. (orig.)

  8. Preparation of theoretical scanning tunneling microscope images of adsorbed molecules: a theoretical study of benzene on the Cu(110) surface

    International Nuclear Information System (INIS)

    Full text: Since its development in 1982, the Scanning Tunneling Microscope (STM) has developed into a powerful tool for the study of surfaces and adsorbates. However, the utility of the technique can be further enhanced through the development of techniques for generating theoretical STM images. This is particularly true when studying molecules adsorbed on a substrate, as the results are often interpreted superficially due to an inadequate understanding of the orbital overlap probed in the experiment. A method of preparing theoretical scanning tunneling microscope (STM) images using comparatively inexpensive desktop computers and the commercially available CRYSTAL98 package is presented through a study of benzene adsorbed on the Cu(110) surface. Density Functional Theory (DFT) and Hartree-Fock (HF) methods are used to model clean Cu(110) slabs of various thicknesses and to simulate the adsorption of benzene onto these slabs. Eight possible orientations of benzene on the Cu(110) surface are proposed, and the optimum orientation according to the calculations is presented. Theoretical STM images of the Cu(110) surface and benzene adsorbed on the Cu(110) surface are compared with experimental STM images of the system from a published study. Significant differences are observed and are examined in detail

  9. Adsorption energy and geometry of adsorbed organic molecules on Au(111) probed by surface-state photoemission

    Energy Technology Data Exchange (ETDEWEB)

    Ziroff, Johannes; Forster, Frank [Universitaet Wuerzburg, Experimentelle Physik II, D-97074 Wuerzburg (Germany); Reinert, Friedrich [Universitaet Wuerzburg, Experimentelle Physik II, D-97074 Wuerzburg (Germany); Forschungszentrum Karlsruhe, Gemeinschaftslabor fuer Nanoanalytik, D-76021 Karlsruhe (Germany)

    2009-07-01

    The modification of the Au(111) surface states by an adsorbed monolayer of large {pi}-conjugated molecules (PTCDA, NTCDA, CuPc) was investigated by high-resolution angle-resolved photoelectron spectroscopy. We determined binding energy, band mass, and Rashba-splitting and discuss the results in the context of rare-gas adsorption on noble metals. This comparison allows the determination of the bonding strength of the adsorbates, found to be physisorptive with derived binding energies per molecule of 2.0 eV for PTCDA and 1.5 eV for NTCDA. We will also present a superstructure model for the NTCDA/Au(111) system, deduced from low energy electron diffraction images in combination with band-backfolding of the Tamm and Shockley states. The coverage dependent evolution of the surface states was also investigated for the three molecules, giving evidence for a dilute-phase growth of the CuPc molecule on the Au(111) surface.

  10. Charge-transfer photodissociation of adsorbed molecules via electron image states

    CERN Document Server

    Jensen, E T

    2007-01-01

    The 248nm and 193nm photodissociation of submonolayer quantities of CH$_3$Br and CH$_3$I adsorbed on thin layers of n-hexane indicate that the dissociation is caused by dissociative electron attachment from sub-vacuum level photoelectrons created in the copper substrate. The characteristics of this photodissociation-- translation energy distributions and coverage dependences show that the dissociation is mediated by an image potential state which temporarily traps the photoelectrons near the n-hexane--vacuum interface, and then the charge transfers from this image state to the affinity level of a co-adsorbed halomethane which then dissociates.

  11. Molecule-solid interaction: Electronic states of anthracene-9-carboxylic acid adsorbed on the surface of TiO2

    International Nuclear Information System (INIS)

    Electronic excited states of athracene-9-carboxylic acid chemisorbed on the surface of TiO2 nanoparticles were investigated by means of the electroabsorption (Stark effect) spectroscopy at low temperature. In addition to a fraction of molecules adsorbed with no significant spectral changes, two forms absorbing at lowered energy (25,600 cm-1 and 24,900 cm-1) were observed, that exhibit a large increase in the excited-minus-ground state dipole moments, 2.7 D and 9.5 D, respectively, as well as changed molecular polarizabilities. The dipole moments are interpreted as indicators of partial charge-transfer character of the excited state, corresponding to the optical electron transfer from the adsorbate onto TiO2 concomitantly with the photon absorption. Consequences of these observations are shortly discussed in the context of the electron transfer process in dye-sensitized solar cells.

  12. Heat capacity measurements of atoms and molecules adsorbed on evaporated metal films

    International Nuclear Information System (INIS)

    Investigations of the properties of absorbed monolayers have received great experimental and theoretical attention recently, both because of the importance of surface processes in practical applications such as catalysis, and the importance of such systems to the understanding of the fundamentals of thermodynamics in two dimensions. We have adapted the composite bolometer technology to the construction of microcalorimeters. For these calorimeters, the adsorption substrate is an evaporated film deposited on one surface of an optically polished sapphire wafer. This approach has allowed us to make the first measurements of the heat capacity of submonolayer films of 4He adsorbed on metallic films. In contrast to measurements of 4He adsorbed on all other insulating substrates, we have shown that 4He on silver films occupies a two-dimensional gas phase over a broad range of coverages and temperatures. Our apparatus has been used to study the heat capacity of Indium flakes. CO multilayers, 4He adsorbed on sapphire and on Ag films and H2 adsorbed on Ag films. The results are compared with appropriate theories. 68 refs., 19 figs

  13. Heat capacity measurements of atoms and molecules adsorbed on evaporated metal films

    Energy Technology Data Exchange (ETDEWEB)

    Kenny, T.W.

    1989-05-01

    Investigations of the properties of absorbed monolayers have received great experimental and theoretical attention recently, both because of the importance of surface processes in practical applications such as catalysis, and the importance of such systems to the understanding of the fundamentals of thermodynamics in two dimensions. We have adapted the composite bolometer technology to the construction of microcalorimeters. For these calorimeters, the adsorption substrate is an evaporated film deposited on one surface of an optically polished sapphire wafer. This approach has allowed us to make the first measurements of the heat capacity of submonolayer films of /sup 4/He adsorbed on metallic films. In contrast to measurements of /sup 4/He adsorbed on all other insulating substrates, we have shown that /sup 4/He on silver films occupies a two-dimensional gas phase over a broad range of coverages and temperatures. Our apparatus has been used to study the heat capacity of Indium flakes. CO multilayers, /sup 4/He adsorbed on sapphire and on Ag films and H/sub 2/ adsorbed on Ag films. The results are compared with appropriate theories. 68 refs., 19 figs.

  14. Luminescence of 2,5-bis(2-benzoxazolylhydroquinone Molecules Adsorbed on Copper Island Film

    Directory of Open Access Journals (Sweden)

    Chayka K.

    2005-12-01

    Full Text Available Characteristics of photoluminescence spectra of polycrystalline 2,5-bis(2-benzoxazolylhydroquinone (BBHQ adsorbed on a copper island film have been studied in the conditions of laser excitation. The reflectivity, transmission and luminescence spectra have been measured in the temperature range of 600 – 800 K for a number of film thicknesses and annealing conditions. It has been found that annealing of the films induces changes in the islands’ morphologies. The spectral luminescence characteristics have been compared with those peculiar for the BBHQ solution in 3-metylpentan, for the BBHQ samples adsorbed on pure plane-parallel quartz plates and for the samples contained in quartz glass cell. The results have been used for interpretation of the spectra and estimation of the average amplification factor and the characteristics of molecular excitons in the crystals under investigation.

  15. Electric-field-dependent empirical potentials for molecules and crystals: a first application to flexible water molecule adsorbed in zeolites

    OpenAIRE

    Cicu, P.; Demontis, Pierfranco; Spanu, Silvano; Suffritti, Giuseppe Baldovino; Tilocca, Antonio

    2000-01-01

    A general method to include electric-field-dependent terms in empirical potential functions representing interatomic interactions is proposed. It is applied to derive an intramolecular potential model for the water molecule able to reproduce the effects of an electric field on its geometry and dynamics: to enlarge the HOH angle, to increase slightly the OH bond lengths, to red-shift the stretching vibrational frequencies, and to blue-shift slightly the bending mode frequency. These effects ha...

  16. The metrics of surface adsorbed small molecules on the Young's fringe dual-slab waveguide interferometer

    International Nuclear Information System (INIS)

    A method for analysing thin films using a dual-waveguide interferometric technique is described. Alternate dual polarization addressing of the interferometer sensor using a ferroelectric liquid crystal polarization switch allowed the opto-geometrical properties (density and thickness) of adsorbed layers at a solid-liquid interface to be determined. Differences in the waveguide mode dispersion between the transverse electric and transverse magnetic modes allowed unique combinations of layer thickness and refractive index to be determined at all stages of the layer formation process. The technique has been verified by comparing the analysis of the surface adsorption of surfactants with data obtained using neutron scattering techniques, observing their behaviour on trimethylsilane coated silicon oxynitride surfaces. The data obtained were found to be in excellent agreement with analogous neutron scattering experiments and the precision of the measurements taken to be of the order of 40 pm with respect to adsorbed layer thicknesses. The study was extended to a series of surfactants whose layer morphology could be correlated with their hydrophilicity/lipophilicity balance. Those in the series with longer alkyl chains were observed to form thinner, denser layers at the hydrophobic solid/aqueous liquid interface and the degree of order attained at sub-critical micelle concentrations to be correlated with molecular fluidity. The technique is expected to find utility with those interested in thin film analysis. An important and growing area of application is within the life sciences, especially in the field of protein structure and function

  17. Adsorbed states of chlorophenol on Cu(110) and controlled switching of single-molecule junctions

    Science.gov (United States)

    Okuyama, H.; Kitaguchi, Y.; Hattori, T.; Ueda, Y.; Ferrer, N. G.; Hatta, S.; Aruga, T.

    2016-06-01

    A molecular junction of substituted benzene (chlorophenol) is fabricated and controlled by using a scanning tunneling microscope (STM). Prior to the junction formation, the bonding geometry of the molecule on the surface is characterized by STM and electron energy loss spectroscopy (EELS). EELS shows that the OH group of chlorophenol is dissociated on Cu(110) and that the molecule is bonded nearly flat to the surface via an O atom, with the Cl group intact. We demonstrate controlled contact of an STM tip to the "available" Cl group and lift-up of the molecule while it is anchored to the surface via an O atom. The asymmetric bonding motifs of the molecule to the electrodes allow for reversible control of the junction.

  18. Mechanism of charge transfer and its impacts on Fermi-level pinning for gas molecules adsorbed on monolayer WS{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Changjie; Zhu, Huili, E-mail: hlzhu@jmu.edu.cn [Department of Physics, School of Science, Jimei University, Xiamen 361021 (China); Yang, Weihuang [Division of Physics and Applied Physics, School of Physical and Mathematical Science, Nanyang Technological University, Singapore 637371 (Singapore)

    2015-06-07

    Density functional theory calculations were performed to assess changes in the geometric and electronic structures of monolayer WS{sub 2} upon adsorption of various gas molecules (H{sub 2}, O{sub 2}, H{sub 2}O, NH{sub 3}, NO, NO{sub 2}, and CO). The most stable configuration of the adsorbed molecules, the adsorption energy, and the degree of charge transfer between adsorbate and substrate were determined. All evaluated molecules were physisorbed on monolayer WS{sub 2} with a low degree of charge transfer and accept charge from the monolayer, except for NH{sub 3}, which is a charge donor. Band structure calculations showed that the valence and conduction bands of monolayer WS{sub 2} are not significantly altered upon adsorption of H{sub 2}, H{sub 2}O, NH{sub 3}, and CO, whereas the lowest unoccupied molecular orbitals of O{sub 2}, NO, and NO{sub 2} are pinned around the Fermi-level when these molecules are adsorbed on monolayer WS{sub 2}. The phenomenon of Fermi-level pinning was discussed in light of the traditional and orbital mixing charge transfer theories. The impacts of the charge transfer mechanism on Fermi-level pinning were confirmed for the gas molecules adsorbed on monolayer WS{sub 2}. The proposed mechanism governing Fermi-level pinning is applicable to the systems of adsorbates on recently developed two-dimensional materials, such as graphene and transition metal dichalcogenides.

  19. Some Features of Raman Scattering by Molecules Adsorbed on Metal Crystal Faces and a Fine Light Structure

    CERN Document Server

    Polubotko, A M

    2013-01-01

    The paper analyzes some experiments on Raman scattering by molecules adsorbed on the face (111) of silver monocrystals performed by A. Campion et al. From the existence of the forbidden line of benzene, the conclusion about existence of the surface field, caused by atomic structure of the surface is made. The relatively large intensity of this line allows to make a conclusion about large influence of the electromagnetic field spatial inhomogeneity in crystals on their optical properties. The difference between this field and a regular plane wave, which usually describes propagation of electromagnetic field in solids is named as a fine light structure. The influence of this structure on optical properties of solids is pointed out.

  20. Effects of non-local exchange on core level shifts for gas-phase and adsorbed molecules

    International Nuclear Information System (INIS)

    Density functional theory calculations are often used to interpret experimental shifts in core level binding energies. Calculations based on gradient-corrected (GC) exchange-correlation functionals are known to reproduce measured core level shifts (CLS) of isolated molecules and metal surfaces with reasonable accuracy. In the present study, we discuss a series of examples where the shifts calculated within a GC-functional significantly deviate from the experimental values, namely the CLS of C 1s in ethyl trifluoroacetate, Pd 3d in PdO and the O 1s shift for CO adsorbed on PdO(101). The deviations are traced to effects of the electronic self-interaction error with GC-functionals and substantially better agreements between calculated and measured CLS are obtained when a fraction of exact exchange is used in the exchange-correlation functional

  1. Switching orientation of adsorbed molecules: Reverse domino on a metal surface

    Science.gov (United States)

    Braatz, C. R.; Esat, T.; Wagner, C.; Temirov, R.; Tautz, F. S.; Jakob, P.

    2016-01-01

    A thus far unknown phase of 1,4,5,8-naphthalene-tetracarboxylic dianhydride (NTCDA) on Ag(111), characterized by an all perpendicular orientation of the planar molecules and bound to the Ag substrate through the carboxyl oxygen atoms has been identified using infrared absorption spectroscopy and scanning tunneling microscopy. Its formation process requires second layer NTCDA to squeeze into empty spaces between relaxed monolayer NTCDA molecules. Remarkably, this process causes initially parallel oriented NTCDA to likewise adopt the new, highly inclined adsorption geometry. According to our SPA-LEED and STM findings, the new phase displays a distinct long range order and shows a pronounced tendency to form 1D rows or narrow islands. We suggest that extra NTCDA preferentially transforms into the upright configuration close to existing islands and attaches to them, i.e. the transformation process proceeds in a directed and recurrent manner (reverse domino scenario). Identical processing starting with a compressed NTCDA/Ag(111) monolayer leads to a purely parallel oriented bilayer, that is, the NTCDA monolayer phase is retained and merely acts as a passive template for bilayer NTCDA. The new vertical NTCDA phase represents an unusual molecular system with π-orbitals oriented parallel to a metal surface. A substantially reduced coupling of these orbitals to Ag(111) electronic levels is conjectured, which will have a major impact on intermolecular couplings and electronically excited state lifetimes.

  2. Tribochemical synthesis of nano-lubricant films from adsorbed molecules at sliding solid interface: Tribo-polymers from α-pinene, pinane, and n-decane

    Science.gov (United States)

    He, Xin; Barthel, Anthony J.; Kim, Seong H.

    2016-06-01

    The mechanochemical reactions of adsorbed molecules at sliding interfaces were studied for α-pinene (C10H16), pinane (C10H18), and n-decane (C10H22) on a stainless steel substrate surface. During vapor phase lubrication, molecules adsorbed at the sliding interface could be activated by mechanical shear. Under the equilibrium adsorption condition of these molecules, the friction coefficient of sliding steel surfaces was about 0.2 and a polymeric film was tribochemically produced. The synthesis yield of α-pinene tribo-polymers was about twice as much as pinane tribo-polymers. In contrast to these strained bicyclic hydrocarbons, n-decane showed much weaker activity for tribo-polymerization at the same mechanical shear condition. These results suggested that the mechanical shear at tribological interfaces could induce the opening of the strained ring structure of α-pinene and pinane, which leads to polymerization of adsorbed molecules at the sliding track. On a stainless steel surface, such polymerization reactions of adsorbed molecules do not occur under typical surface reaction conditions. The mechanical properties and boundary lubrication efficiency of the produced tribo-polymer films are discussed.

  3. Photon-exposure-dependent photon-stimulated desorption for obtaining photolysis cross section of molecules adsorbed on surface by monochromatic soft x-ray photons

    International Nuclear Information System (INIS)

    Photon-exposure-dependent positive- and negative-ion photon-stimulated desorption (PSD) was proposed to study the photoreactions and obtain the photolysis cross sections of molecules adsorbed on a single-crystal surface by monochromatic soft x-ray photons with energy near the core level of adsorbate. The changes in the F+ and F- PSD ion yields were measured from CF3Cl molecules adsorbed on Si(111)-7x7 at 30 K (CF3Cl dose=0.3x1015 molecules/cm2, ∼0.75 monolayer) during irradiation of monochromatic soft x-ray photons near the F(1s) edge. The PSD ion yield data show the following characteristics: (a) The dissociation of adsorbed CF3Cl molecules is due to a combination of direct photodissociation via excitation of F(1s) core level and substrate-mediated dissociation [dissociative attachment and dipolar dissociation induced by the photoelectrons emitting from the silicon substrate]. (b) the F+ ion desorption is associated with the bond breaking of the surface CF3Cl, CF2Cl, CFCl, and SiF species. (c) the F- yield is mainly due to DA and DD of the adsorbed CF3Cl molecules. (d) The surface SiF is formed by reaction of the surface Si atom with the neutral fluorine atom, F+, or F- ion produced by scission of C-F bond of CF3Cl, CF2Cl, or CFCl species. A kinetic model was proposed for the explanation of the photolysis of this submonolayer CF3Cl-covered surface. Based on this model and the variation rates of the F+/F- signals during fixed-energy monochromatic photon bombardment at 690.2 and 692.6 eV[near the F(1s) edge], the photolysis cross section was deduced as a function of energy.

  4. Modification of the electronic properties of Au/molecule/Pd junctions by adsorbed hydrogen: a DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Kucera, Jan; Gross, Axel [Institut fuer Theoretische Chemie, Universitaet Ulm, D-89069 Ulm (Germany)

    2011-07-01

    Metal-molecule-metal contacts assembled from a Pd monolayer deposited on a Au-supported self-assembled monolayer (SAM) of 4-mercaptopyridine or 4-aminothiophenol were recently achieved by means of an electrochemical approach. Subsequent photoelectron spectroscopy showed a strongly reduced Pd density of states (DOS) at the Fermi energy. This phenomenon is still not fully comprehended, however, its understanding is crucial for the use of the sandwich design as a platform for future nanoelectronics. Periodic density functional theory (DFT) calculation revealed that the dehydrogenation of the amino group and the subsequent strong bonding of the remaining nitrogen atom to the Pd layer could explain the observed modification of the DOS. We have now extended this study in order to clarify the role of hydrogen atoms for the electronic properties of the Pd layers. In equilibrium, these layers should always show a considerable hydrogen coverage in an aqueous environment. Our calculations demonstrate that indeed the adsorbed hydrogen atoms significantly modify the electronic structure of the Pd layers.

  5. The ejection anisotropy in the Coulomb explosion of some alkyl halide molecules under strong ps laser fields

    Science.gov (United States)

    Kaziannis, S.; Kosmidis, C.

    2009-01-01

    The ejection anisotropy of Coulomb explosion fragments released from alkyl halide molecules (C 2H 5X, 1-C 3H 7X and 1-C 4H 9X, where X = Br, Cl) under strong 35 ps laser irradiation is studied by means of time-of-flight mass spectrometry. By comparing the angular distributions widths of the halogen fragment ions originating from multiply charged molecular ions it is concluded that the ejection anisotropy presents a weak dependence on the mass of the halogen atom, observed especially in the case of ethyl halide molecules, while a stronger dependence is found on the size of the alkyl chain.

  6. Continuous-time core-level photon-stimulated desorption spectroscopy for monitoring soft x-ray-induced reactions of molecules adsorbed on a single-crystal surface

    International Nuclear Information System (INIS)

    Continuous-time core-level photon-stimulated desorption (PSD) spectroscopy was proposed for monitoring the soft x-ray-induced reactions of molecules adsorbed on a single-crystal surface. Monochromatic synchrotron radiation was used as a soft x-ray light source in the photon-induced reactions of CF3Cl adsorbed on a Si(111)-7x7 surface at 30 K and also as a probe for studying the produced fluorination states of the bonding surface Si atom in the positive-ion PSD spectroscopy. The F+ PSD spectrum was obtained by monitoring the F+ signal as a function of incident photon energy near the Si(2p) edge (98-110 eV). Sequential F+ PSD spectra were measured as a function of photon exposure at four adsorbate coverages (the first dose=0.3x1015 molecules/cm2, the second dose=0.8x1015 molecules/cm2, the third dose=2.2x1015 molecules/cm2, and the fourth dose=3.2x1015 molecules/cm2). For the first and second CF3Cl-dosed surfaces, the sequential F+ PSD spectra show the variation of their shapes with photon exposure and indicate the formation of surface SiF species. The sequential F+ PSD spectra for the third and fourth CF3Cl-dosed surfaces also show the variation of their shapes with photon exposure and depict the production of surface SiF and SiF3 species

  7. Observation and analysis of Fano-like lineshapes in the Raman spectra of molecules adsorbed at metal interfaces

    Science.gov (United States)

    Dey, S.; Banik, M.; Hulkko, E.; Rodriguez, K.; Apkarian, V. A.; Galperin, M.; Nitzan, A.

    2016-01-01

    Surface-enhanced Raman scattering (SERS) from bipyridyl ethylene adsorbed on gold dumbbells shows Fano-like spectra at high incident light intensity. This is accompanied by an increased electronic temperature, while no vibrational anti-Stokes scattering is observed. Theory indicates that interference between vibrational and electronic Raman scattering can yield such asymmetric scattering lineshapes. The best fit to observations is however obtained by disregarding this coupling and accounting for the detailed lineshape of the continuous electronic component of the SERS.

  8. Cosmic-ray-driven electron-induced reactions of halogenated molecules adsorbed on ice surfaces: Implications for atmospheric ozone depletion and global climate change

    International Nuclear Information System (INIS)

    The cosmic-ray-driven electron-induced reaction of halogenated molecules adsorbed on ice surfaces has been proposed as a new mechanism for the formation of the polar ozone hole. Here, experimental findings of dissociative electron transfer reactions of halogenated molecules on ice surfaces in electron stimulated desorption, electron trapping and femtosecond time-resolved laser spectroscopic measurements are reviewed. This is followed by a review of the evidence from recent satellite observations of this new mechanism for the Antarctic ozone hole, and all other possible physical mechanisms are discussed. Moreover, new observations of the 11-year cyclic variations of both polar ozone loss and stratospheric cooling and the seasonal variations of CFCs and CH4 in the polar stratosphere are presented, and quantitative predictions of the Antarctic ozone hole in the future are given. Finally, a new observation of the effects of CFCs and cosmic-ray-driven ozone depletion on global climate change is also presented and discussed.

  9. Surface-Enhanced Raman Spectroscopy of Dye and Thiol Molecules Adsorbed on Triangular Silver Nanostructures: A Study of Near-Field Enhancement, Localization of Hot-Spots, and Passivation of Adsorbed Carbonaceous Species

    Directory of Open Access Journals (Sweden)

    Manuel R. Gonçalves

    2012-01-01

    Full Text Available Surface-enhanced Raman spectroscopy (SERS of thiols and dye molecules adsorbed on triangular silver nanostructures was investigated. The SERS hot-spots are localized at the edges and corners of the silver triangular particles. AFM and SEM measurements permit to observe many small clusters formed at the edges of triangular particles fabricated by nanosphere lithography. Finite-element calculations show that near-field enhancements can reach values of more than 200 at visible wavelengths, in the gaps between small spherical particles and large triangular particles, although for the later no plasmon resonance was found at the wavelengths investigated. The regions near the particles showing strong near-field enhancement are well correlated with spatial localization of SERS hot-spots done by confocal microscopy. Silver nanostructures fabricated by thermal evaporation present strong and fast fluctuating SERS activity, due to amorphous carbon contamination. Thiols and dye molecules seem to be able to passivate the undesired SERS activity on fresh evaporated silver.

  10. Electron stimulated desorption of cations from C sub 6 H sub 6 and C sub 6 H sub 1 sub 2 molecules adsorbed on Pt(1 1 1) and Ar spacer layer

    CERN Document Server

    Kawanowa, H; Hanatani, K; Gotoh, Y; Souda, R

    2003-01-01

    Mechanisms of electron stimulated cation desorption have been investigated for adsorbed C sub 6 H sub 6 and C sub 6 H sub 1 sub 2 molecules on the Pt(1 1 1) surface and the Ar spacer layer formed on it. The ion yields from the molecules adsorbed on the Ar spacer layer are highly enhanced at the smallest coverage and decay steeply with increasing coverage. No such enhancement was observed when they are adsorbed directly on the Pt(1 1 1) substrate. This behavior is explained in terms of the Coulombic repulsion of cations confined in nanoclusters, together with the delocalization of valence holes on the Pt(1 1 1) substrate as well as in the multilayer hydrocarbons. The holes in the C sub 6 H sub 6 molecule are more delocalized than those in the C sub 6 H sub 1 sub 2 molecule due to the overlap of pi orbitals.

  11. Transfer of chirality from adsorbed chiral molecules to the substrates highlighted by circular dichroism in angle-resolved valence photoelectron spectroscopy

    DEFF Research Database (Denmark)

    Contini, G.; Turchini, S.; Sanna, Simone;

    2012-01-01

    state, that the presence of molecular chiral domains induces asymmetry in the interaction with the substrate and locally transfers the chiral character to the underlying metal atoms participating in the adsorption process; combined information related to the asymmetry of the initial electronic state......Studies of self-assembled chiral molecules on achiral metallic surfaces have mostly focused on the determination of the geometry of adsorbates and their electronic structure. The aim of this paper is to provide direct information on the chirality character of the system and on the chirality......, which is expected to be chiral, and the final electronic state, which locally probes the asymmetry of the potential, has been obtained. Identification of chirality in the adsorption footprint sheds new light on the transfer of chirality from a chiral modifier to a symmetric metal surface and represents...

  12. Metal-free phthalocyanine (H2Pc molecule adsorbed on the Au(111 surface: formation of a wide domain along a single lattice direction

    Directory of Open Access Journals (Sweden)

    Tadahiro Komeda, Hironari Isshiki and Jie Liu

    2010-01-01

    Full Text Available Using low-temperature scanning tunneling microscopy (STM, we observed the bonding configuration of the metal-free phthalocyanine (H2Pc molecule adsorbed on the Au(111 surface. A local lattice formation started from a quasi-square lattice aligned to the close-packed directions of the Au(111 surface. Although we expected the lattice alignment to be equally distributed along the three crystallographically equivalent directions, the domain aligned normal to the ridge of the herringbone structure was missing in the STM images. We attribute this effect to the uniaxial contraction of the reconstructed Au(111 surface that can account for the formation of a large lattice domain along a single crystallographical direction.

  13. On the widths of Stokes lines in Raman scattering from molecules adsorbed at metal surfaces and in molecular conduction junctions

    Science.gov (United States)

    Gao, Yi; Galperin, Michael; Nitzan, Abraham

    2016-06-01

    Within a generic model we analyze the Stokes linewidth in surface enhanced Raman scattering (SERS) from molecules embedded as bridges in molecular junctions. We identify four main contributions to the off-resonant Stokes signal and show that under zero voltage bias (a situation pertaining also to standard SERS experiments) and at low bias junctions only one of these contributions is pronounced. The linewidth of this component is determined by the molecular vibrational relaxation rate, which is dominated by interactions with the essentially bosonic thermal environment when the relevant molecular electronic energy is far from the metal(s) Fermi energy(ies). It increases when the molecular electronic level is close to the metal Fermi level so that an additional vibrational relaxation channel due to electron-hole (eh) exciton in the molecule opens. Other contributions to the Raman signal, of considerably broader linewidths, can become important at larger junction bias.

  14. Selective Response of Mesoporous Silicon to Adsorbants with Nitro Groups

    Energy Technology Data Exchange (ETDEWEB)

    McLeod, John A.; Kurmaev, Ernst Z.; Sushko, Petr V.; Boyko, Teak D.; Levitsky, Igor A.; Moewes, Alexander

    2012-01-30

    We demonstrate that the electronic structure of mesoporous silicon is affected by adsorption of nitrobased explosive molecules in a compound-selective manner. This selective response is demonstrated by probing the adsorption of two nitro-based molecular explosives (trinitrotoluene and cyclotrimethylenetrinitramine) and a nonexplosive nitro-based aromatic molecule (nitrotoluene) on mesoporous silicon using soft X-ray spectroscopy. The Si atoms strongly interact with adsorbed molecules to form Si-O and Si-N bonds, as evident from the large shifts in emission energy present in the Si L2,3 X-ray emission spectroscopy (XES) measurements. Furthermore, we find that the energy gap (band gap) of mesoporous silicon changes depending on the adsorbant, as estimated from the Si L2,3 XES and 2p X-ray absorption spectroscopy (XAS) measurements. Our ab initio molecular dynamics calculations of model compounds suggest that these changes are due to spontaneous breaking of the nitro groups upon contacting surface Si atoms. This compound-selective change in electronic structure may provide a powerful tool for the detection and identification of trace quantities of airborne explosive molecules.

  15. Optical and electronic properties of SO2 molecule adsorbed on Si-doped (8, 0) boron nitride nanotube

    Science.gov (United States)

    Guo, Shuang-Shuang; Wei, Xiu-Mei; Zhang, Jian-Min; Zhu, Gang-Qiang; Guo, Wan-Jin

    2016-09-01

    The study of the optical properties of pristine BNNT, Si-doped BNNTs and SO2 molecule adsorption on Si-doped BNNTs is that, to our knowledge, few relevant research have ever been found. In this paper, the adsorption behaviors of Sulfur dioxide (SO2) molecule on Si-doped Boron nitride nanotubes (BNNTs) are investigated applying the first-principles calculations. The main contribution of this paper is that the foremost investigation for the optical properties of the pristine BNNT, Si-doped BNNTs and SO2 adsorption on Si-doped BNNTs. Additionally, the electronic properties and the structural properties are also presented. In our calculations of optical properties, the dielectric constant, the refractive index and the absorption coefficient are obtained. Comparing the pristine BNNT, our results indicate that, the blue-shifts (in the main peaks of the dielectric constant of SiB -BNNT and SO2-SiB -BNNT), and the red-shifts (in the main peaks of the refractive index of SiN -BNNT and SO2-SiN -BNNT) are appeared. Under these conditions, Si-doped BNNT and Si-doped BNNT with SO2 adsorption, the gaps are reduced both for the speculated optical band gaps and the electronic structure band gaps.

  16. Multidimensional detection of explosives and explosive signatures via laser electrospray mass spectrometry

    Science.gov (United States)

    Brady, John J.; Flanigan, Paul M., IV; Perez, Johnny J.; Judge, Elizabeth J.; Levis, Robert J.

    2012-06-01

    Nitro- and inorganic-based energetic material is vaporized at atmospheric pressure using nonresonant, 70 femtosecond laser pulses prior to electrospray post-ionization and transfer into a time-of-flight mass spectrometer for mass analysis. Measurements of a nitro-based energetic molecule, cyclotrimethylenetrinitramine (RDX), adsorbed on metal and dielectric surfaces indicate nonresonant vaporization of intact molecules, demonstrating the universality of laser electrospray mass spectrometry (LEMS) technique for explosives. In addition, RDX is analyzed at a distance of 2 meters to demonstrate the remote detection capability of LEMS. Finally, the analysis and multivariate statistical classification of inorganic-based explosives containing ammonium nitrate, chlorate, perchlorate, black powder, and an organic-based explosive is presented, further expanding the capabilities of the LEMS technique for detection of energetic materials.

  17. Expansion Hamiltonian model for a diatomic molecule adsorbed on a surface: Vibrational states of the CO/Cu(100) system including surface vibrations

    International Nuclear Information System (INIS)

    Molecular-surface studies are often done by assuming a corrugated, static (i.e., rigid) surface. To be able to investigate the effects that vibrations of surface atoms may have on spectra and cross sections, an expansion Hamiltonian model is proposed on the basis of the recently reported [R. Marquardt et al., J. Chem. Phys. 132, 074108 (2010)] SAP potential energy surface (PES), which was built for the CO/Cu(100) system with a rigid surface. In contrast to other molecule-surface coupling models, such as the modified surface oscillator model, the coupling between the adsorbed molecule and the surface atoms is already included in the present expansion SAP-PES model, in which a Taylor expansion around the equilibrium positions of the surface atoms is performed. To test the quality of the Taylor expansion, a direct model, that is avoiding the expansion, is also studied. The latter, however, requests that there is only one movable surface atom included. On the basis of the present expansion and direct models, the effects of a moving top copper atom (the one to which CO is bound) on the energy levels of a bound CO/Cu(100) system are studied. For this purpose, the multiconfiguration time-dependent Hartree calculations are carried out to obtain the vibrational fundamentals and overtones of the CO/Cu(100) system including a movable top copper atom. In order to interpret the results, a simple model consisting of two coupled harmonic oscillators is introduced. From these calculations, the vibrational levels of the CO/Cu(100) system as function of the frequency of the top copper atom are discussed

  18. Enhanced binding capacity of boronate affinity adsorbent via surface modification of silica by combination of atom transfer radical polymerization and chain-end functionalization for high-efficiency enrichment of cis-diol molecules

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Wei; He, Maofang; Wang, Chaozhan; Wei, Yinmao, E-mail: ymwei@nwu.edu.cn

    2015-07-30

    Boronate affinity materials have been widely used for specific separation and preconcentration of cis-diol molecules, but most do not have sufficient capacity due to limited binding sites on the material surface. In this work, we prepared a phenylboronic acid-functionalized adsorbent with a high binding capacity via the combination of surface-initiated atom transfer radical polymerization (SI-ATRP) and chain-end functionalization. With this method, the terminal chlorides of the polymer chains were used fully, and the proposed adsorbent contains dense boronic acid polymers chain with boronic acid on the chain end. Consequently, the proposed adsorbent possesses excellent selectivity and a high binding capacity of 513.6 μmol g{sup −1} for catechol and 736.8 μmol g{sup −1} for fructose, which are much higher than those of other reported adsorbents. The dispersed solid-phase extraction (dSPE) based on the prepared adsorbent was used for extraction of three cis-diol drugs (i.e., epinephrine, isoprenaline and caffeic acid isopropyl ester) from plasma; the eluates were analyzed by HPLC-UV. The reduced amount of adsorbent (i.e., 2.0 mg) could still eliminate interferences efficiently and yielded a recovery range of 85.6–101.1% with relative standard deviations ranging from 2.5 to 9.7% (n = 5). The results indicated that the proposed strategy could serve as a promising alternative to increase the density of surface functional groups on the adsorbent; thus, the prepared adsorbent has the potential to effectively enrich cis-diol substances in real samples. - Highlights: • Boronate adsorbent is prepared via ATRP and chain-end functionalization. • The adsorbent has quite high binding capacity for cis-diols. • Binding capacity is easily manipulated by ATRP condition. • Chain-end functionalization can improve binding capacity significantly. • Reduced adsorbent is consumed in dispersed solid-phase extraction of cis-diols.

  19. Enhanced binding capacity of boronate affinity adsorbent via surface modification of silica by combination of atom transfer radical polymerization and chain-end functionalization for high-efficiency enrichment of cis-diol molecules

    International Nuclear Information System (INIS)

    Boronate affinity materials have been widely used for specific separation and preconcentration of cis-diol molecules, but most do not have sufficient capacity due to limited binding sites on the material surface. In this work, we prepared a phenylboronic acid-functionalized adsorbent with a high binding capacity via the combination of surface-initiated atom transfer radical polymerization (SI-ATRP) and chain-end functionalization. With this method, the terminal chlorides of the polymer chains were used fully, and the proposed adsorbent contains dense boronic acid polymers chain with boronic acid on the chain end. Consequently, the proposed adsorbent possesses excellent selectivity and a high binding capacity of 513.6 μmol g−1 for catechol and 736.8 μmol g−1 for fructose, which are much higher than those of other reported adsorbents. The dispersed solid-phase extraction (dSPE) based on the prepared adsorbent was used for extraction of three cis-diol drugs (i.e., epinephrine, isoprenaline and caffeic acid isopropyl ester) from plasma; the eluates were analyzed by HPLC-UV. The reduced amount of adsorbent (i.e., 2.0 mg) could still eliminate interferences efficiently and yielded a recovery range of 85.6–101.1% with relative standard deviations ranging from 2.5 to 9.7% (n = 5). The results indicated that the proposed strategy could serve as a promising alternative to increase the density of surface functional groups on the adsorbent; thus, the prepared adsorbent has the potential to effectively enrich cis-diol substances in real samples. - Highlights: • Boronate adsorbent is prepared via ATRP and chain-end functionalization. • The adsorbent has quite high binding capacity for cis-diols. • Binding capacity is easily manipulated by ATRP condition. • Chain-end functionalization can improve binding capacity significantly. • Reduced adsorbent is consumed in dispersed solid-phase extraction of cis-diols

  20. Adsorption and trace detection of pharmacologically significant 5-methylthio-1, 3, 4-thiadiazole-2-thiol molecule adsorbed on silver nanocolloids and understanding the role of Albrecht's “A” and Herzberg-Teller contributions in the SERS spectra

    Science.gov (United States)

    Chowdhury, Joydeep; Chandra, Subhendu; Ghosh, Manash

    2015-01-01

    The surface enhanced Raman scattering (SERS) spectra of biologically and industrially significant 5-methylthio-1, 3, 4-thiadiazole 2-thiol molecule have been investigated. The SERS spectra at various concentrations of the adsorbate are compared with the Fourier transform Infrared (FTIR) and normal Raman spectra (NRS) of the probe molecule recorded in different environmental conditions. The optimized molecular structures of the most probable thione and the thiol forms of the molecule have been estimated from the density functional theory (DFT) calculations. The vibrational signatures of the molecule have been assigned from the potential energy distributions (PEDs). The detail vibrational analyses reveal that ∼54% of the thione form of the molecule is prevalent in the solid state and its population increases to ∼65% in ACN solvent medium. Concentration dependent SERS, together with the 2-dimensional correlation spectra (2D-COS), corroborate the presence of both the thione and the thiol forms of the molecule even in the surface adsorbed state. The orientations of the thione and the thiol forms of the molecule on the nanocolloidal silver surface have been predicted from the surface selection rule. The selective enhancement of Raman bands in the SERS spectra have been explored from the view of the Albrecht's "A" and Herzberg-Teller (HT) charge transfer (CT) contribution.

  1. Nanostructured surface enhanced Raman scattering substrates for explosives detection

    DEFF Research Database (Denmark)

    Schmidt, Michael Stenbaek; Olsen, Jesper Kenneth; Boisen, Anja;

    2010-01-01

    Here we present a method for trace detection of explosives in the gas phase using novel surface enhanced Raman scattering (SERS) spectroscopy substrates. Novel substrates that produce an exceptionally large enhancement of the Raman effect were used to amplify the Raman signal of explosives...... molecules adsorbed onto the substrate. The substrates were fabricated in a cleanroom process which only requires two steps to produce well controlled nano-sized high aspect ratio metal pillars. These substrates had superior chemical sensing performance in addition to a more cost effective fabrication...

  2. Extending the range of low energy electron diffraction (LEED) surface structure determination: Co-adsorbed molecules, incommensurate overlayers and alloy surface order studied by new video and electron counting LEED techniques

    International Nuclear Information System (INIS)

    LEED multiple scattering theory is briefly summarized, and aspects of electron scattering with particular significance to experimental measurements such as electron beam coherence, instrument response and phonon scattering are analyzed. Diffuse LEED experiments are discussed. New techniques that enhance the power of LEED are described, including a real-time video image digitizer applied to LEED intensity measurements, along with computer programs to generate I-V curves. The first electron counting LEED detector using a ''wedge and strip'' position sensitive anode and digital electronics is described. This instrument uses picoampere incident beam currents, and its sensitivity is limited only by statistics and counting times. Structural results on new classes of surface systems are presented. The structure of the c(4 x 2) phase of carbon monoxide adsorbed on Pt(111) has been determined, showing that carbon monoxide molecules adsorb in both top and bridge sites, 1.85 +- 0.10 A and 1.55 +- 0.10 A above the metal surface, respectively. The structure of an incommensurate graphite overlayer on Pt(111) is analyzed. The graphite layer is 3.70 +- 0.05 A above the metal surface, with intercalated carbon atoms located 1.25 +- 0.10 A above hollow sites supporting it. The (2√3 x 4)-rectangular phase of benzene and carbon monoxide coadsorbed on Pt(111) is analyzed. Benzene molecules adsorb in bridge sites parallel to and 2.10 +- 0.10 A above the surface. The carbon ring is expanded, with an average C-C bond length of 1.72 +- 0.15 A. The carbon monoxide molecules also adsorb in bridge sites. The structure of the (√3 x √3) reconstruction on the (111) face of the α-CuAl alloy has been determined

  3. Extending the range of low energy electron diffraction (LEED) surface structure determination: Co-adsorbed molecules, incommensurate overlayers and alloy surface order studied by new video and electron counting LEED techniques

    Energy Technology Data Exchange (ETDEWEB)

    Ogletree, D.F.

    1986-11-01

    LEED multiple scattering theory is briefly summarized, and aspects of electron scattering with particular significance to experimental measurements such as electron beam coherence, instrument response and phonon scattering are analyzed. Diffuse LEED experiments are discussed. New techniques that enhance the power of LEED are described, including a real-time video image digitizer applied to LEED intensity measurements, along with computer programs to generate I-V curves. The first electron counting LEED detector using a ''wedge and strip'' position sensitive anode and digital electronics is described. This instrument uses picoampere incident beam currents, and its sensitivity is limited only by statistics and counting times. Structural results on new classes of surface systems are presented. The structure of the c(4 x 2) phase of carbon monoxide adsorbed on Pt(111) has been determined, showing that carbon monoxide molecules adsorb in both top and bridge sites, 1.85 +- 0.10 A and 1.55 +- 0.10 A above the metal surface, respectively. The structure of an incommensurate graphite overlayer on Pt(111) is analyzed. The graphite layer is 3.70 +- 0.05 A above the metal surface, with intercalated carbon atoms located 1.25 +- 0.10 A above hollow sites supporting it. The (2..sqrt..3 x 4)-rectangular phase of benzene and carbon monoxide coadsorbed on Pt(111) is analyzed. Benzene molecules adsorb in bridge sites parallel to and 2.10 +- 0.10 A above the surface. The carbon ring is expanded, with an average C-C bond length of 1.72 +- 0.15 A. The carbon monoxide molecules also adsorb in bridge sites. The structure of the (..sqrt..3 x ..sqrt..3) reconstruction on the (111) face of the ..cap alpha..-CuAl alloy has been determined.

  4. Chemical sensing system for classification of mine-like objects by explosives detection

    Energy Technology Data Exchange (ETDEWEB)

    Chambers, W.B.; Rodacy, P.J.; Jones, E.E.; Gomez, B.J.; Woodfin, R.L.

    1998-04-01

    Sandia National Laboratories has conducted research in chemical sensing and analysis of explosives for many years. Recently, that experience has been directed towards detecting mines and unexploded ordnance (UXO) by sensing the low-level explosive signatures associated with these objects. The authors focus has been on the classification of UXO in shallow water and anti-personnel/anti tank mines on land. The objective of this work is to develop a field portable chemical sensing system which can be used to examine mine-like objects (MLO) to determine whether there are explosive molecules associated with the MLO. Two sampling subsystems have been designed, one for water collection and one for soil/vapor sampling. The water sampler utilizes a flow-through chemical adsorbent canister to extract and concentrate the explosive molecules. Explosive molecules are thermally desorbed from the concentrator and trapped in a focusing stage for rapid desorption into an ion-mobility spectrometer (IMS). The authors describe a prototype system which consists of a sampler, concentrator-focuser, and detector. The soil sampler employs a light-weight probe for extracting and concentrating explosive vapor from the soil in the vicinity of an MLO. The chemical sensing system is capable of sub-part-per-billion detection of TNT and related explosive munition compounds. They present the results of field and laboratory tests on buried landmines which demonstrate their ability to detect the explosive signatures associated with these objects.

  5. Research topics in explosives - a look at explosives behaviors

    International Nuclear Information System (INIS)

    The behaviors of explosives under many conditions - e.g., sensitivity to inadvertent reactions, explosion, detonation - are controlled by the chemical and physical properties of the explosive materials. Several properties are considered for a range of improvised and conventional explosives. Here I compare these properties across a wide range of explosives to develop an understanding of explosive behaviors. For improvised explosives, which are generally heterogeneous mixtures of ingredients, a range of studies is identified as needed to more fully understand their behavior and properties. For conventional explosives, which are generally comprised of crystalline explosive molecules held together with a binder, I identify key material properties that determine overall sensitivity, including the extremely safe behavior of Insensitive High Explosives, and discuss an approach to predicting the sensitivity or insensitivity of an explosive.

  6. A theoretical study of adsorbate-adsorbate interactions on Ru(0001)

    DEFF Research Database (Denmark)

    Mortensen, Jens Jørgen; Hammer, Bjørk; Nørskov, Jens Kehlet

    1998-01-01

    Using density functional theory we study the effect of pre-adsorbed atoms on the dissociation of N(2) and the adsorption of N, N(2), and CO on Ru(0001). We have done calculations for pre-adsorbed Na, Cs, and S, and find that alkali atoms adsorbed close to a dissociating N(2) molecule will lower t...

  7. Scanning tunneling microscopy theory for an adsorbate: Application to adenine adsorbed on a graphite surface

    OpenAIRE

    Ou-Yang, Hui; Marcus, R. A.; Källebring, Bruno

    1994-01-01

    An expression is obtained for the current in scanning tunneling microscopy (STM) for a single adsorbate molecule. For this purpose the ``Newns–Anderson'' treatment (a ``discrete state in a continuum'' treatment) is used to obtain wave functions and other properties of the adsorbate/substrate system. The current is expressed in terms of the adsorbate–tip matrix elements, and an effective local density of states of the adsorbate/substrate system, at the adsorbate. As an example, the treatment i...

  8. Theory of sum-frequency generation spectroscopy of adsorbed molecules using the density matrix method-broadband vibrational sum-frequency generation and applications

    International Nuclear Information System (INIS)

    A generalized theory of frequency- and time-resolved vibrational sum-frequency generation (SFG) spectroscopy of adsorbates at surfaces is presented using the density matrix formalism. Our theoretical treatment is specifically aimed at addressing issues that accompany the relatively novel SFG approach using broadband infrared pulses. The ultrashort duration of these pulses makes them ideally suited for time-resolved investigations, for which we present a complete theoretical treatment. A second key characteristic of these pulses is their large bandwidth and high intensity, which allow for highly non-linear effects, including vibrational ladder climbing of surface vibrations. We derive general expressions relating the density matrix to SFG spectra, and apply these expressions to specific experimental results by solving the coupled optical Bloch equations of the density matrix elements. Thus, we can theoretically reproduce recent experimentally demonstrated hot band SFG spectra using femtosecond broadband infrared excitation of carbon monoxide (CO) on a Ru(001) surface

  9. Heterogeneous catalytic processes on cobalt, molybdenum and cobalt-molybdenum catalysts studied by temperature-programmed desorption and temperature-programmed reaction. 27 H-D exchange between adsorbed hydrogen and various coadsorbed molecules on the surface of Co-Mo catalysts

    International Nuclear Information System (INIS)

    The H-D-exchange between hydrogen adsorbed on the surface of reduced catalyst Co-Mo/Al2O3 and molecules of coadsorbates: D2O, benzene C6D6, cyclohexane C6D12 and propanethiol C3H7SH, has been studied under conditions of temperature-programmed reaction. It has been discovered that al the forms of hydrogen adsorbed on the catalyst take part in H-D-exchange. Spillover hydrogen adsorbed on a substrate features a high degree of Y-D-exchange with the coadsorbates mentioned. 2 refs., 6 figs

  10. NEXAF/XPS study of organic molecules adsorbed on rutile TiO2(110) and Al2O3/ Ni3Al(111) substrates

    OpenAIRE

    Naboka, Michael

    2014-01-01

    The spectroscopic studies of metal oxide surface interaction with different organic molecules have been performed for the needs of organic electronics, heterogeneous catalysis and surface chemistry. Three different systems: terephthalic acid (TPA) on rutile TiO2(110), azobenzene on rutile-TiO2(110), and tetracene on Al2O3/Ni3Al (111) were investigated.

  11. Electronic structure of CoPc adsorbed on Ag(100): Evidence for molecule-substrate interaction mediated by Co 3d orbitals

    Czech Academy of Sciences Publication Activity Database

    Salomon, E.; Amsalem, P.; Marom, N.; Vondráček, Martin; Kronik, L.; Koch, N.; Angot, T.

    2013-01-01

    Roč. 87, č. 7 (2013), "075407-1"-"075407-9". ISSN 1098-0121 R&D Projects: GA MŠk(CZ) LG12003 Institutional support: RVO:68378271 Keywords : cobalt-phthalocyanine * molecule-substrate interaction * photoemission spectroscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.664, year: 2013

  12. Role of intermolecular interactions on the electronic and geometric structure of a large Pi-conjugated molecule adsorbed on a metal surface

    OpenAIRE

    Kilian, L.; Hauschild, A.; Temirov, R.; Soubatch, S.; Schoell, A.; Bendounan, A.; Reinert, F.; Lee, T. L.; Tautz, F. S.; Sokolowski, M.; Umbach, E

    2008-01-01

    The organic semiconductor molecule 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA) exhibits two adsorption states on the Ag(111) surface: one in a metastable disordered phase, prepared at low temperatures, the other in the long-range ordered monolayer phase obtained at room temperature. Notably, the two states differ substantial in their vertical bonding distances, intramolecular distortions, and electronic structures. The difference is explained by intermolecular interactions, which ar...

  13. An ab initio study of the field-induced position change of a C-60 molecule adsorbed on a gold tip

    DEFF Research Database (Denmark)

    Stadler, Robert; Kubatkin, Sergey; Bjørnholm, Thomas

    2007-01-01

    based on such junctions if the mechanism of the process is understood. We present density functional theory based plane wave calculations, where we studied the energetics of the molecule's adsorption under the influence of an external field. Particular emphasis was placed on investigating a possible...... lightning rod effect which might explain the switching between configurations found in experiments. We also analyse our results for the adsorption energetics in terms of an electrostatic expression for the total energy, where the dependence of the polarizability of the junction on the position of the C60...

  14. Fluorescence dynamics of microsphere-adsorbed sunscreens

    Science.gov (United States)

    Krishnan, R.

    2005-03-01

    Sunscreens are generally oily substances which are prepared in organic solvents, emulsions or dispersions with micro- or nanoparticles. These molecules adsorb to and integrate into skin cells. In order to understand the photophysical properties of the sunscreen, we compare steady-state and time-resolved fluorescence in organic solvent of varying dielectric constant ɛ and adsorbed to polystyrene microspheres and dispersed in water. Steady-state fluorescence is highest and average fluorescence lifetime longest in toluene, the solvent of lowest ɛ. However, there is no uniform dependence on ɛ. Sunscreens PABA and padimate-O show complex emission spectra. Microsphere-adsorbed sunscreens exhibit highly non-exponential decay, illustrative of multiple environments of the adsorbed molecule. The heterogeneous fluorescence dynamics likely characterizes sunscreen adsorbed to cells.

  15. Primary explosives

    Energy Technology Data Exchange (ETDEWEB)

    Matyas, Robert; Pachman, Jiri [Pardubice Univ. (Czech Republic). Faculty of Chemical Technology

    2013-06-01

    The first chapter provides background such as the basics of initiation and differences between requirements on primary explosives used in detonators and igniters. The authors then clarify the influence of physical characteristics on explosive properties, focusing on those properties required for primary explosives. Furthermore, the issue of sensitivity is discussed. All the chapters on particular groups of primary explosives are structured in the same way, including introduction, physical and chemical properties, explosive properties, preparation and documented use.

  16. Nanovalved Adsorbents for CH4 Storage.

    Science.gov (United States)

    Song, Zhuonan; Nambo, Apolo; Tate, Kirby L; Bao, Ainan; Zhu, Minqi; Jasinski, Jacek B; Zhou, Shaojun J; Meyer, Howard S; Carreon, Moises A; Li, Shiguang; Yu, Miao

    2016-05-11

    A novel concept of utilizing nanoporous coatings as effective nanovalves on microporous adsorbents was developed for high capacity natural gas storage at low storage pressure. The work reported here for the first time presents the concept of nanovalved adsorbents capable of sealing high pressure CH4 inside the adsorbents and storing it at low pressure. Traditional natural gas storage tanks are thick and heavy, which makes them expensive to manufacture and highly energy-consuming to carry around. Our design uses unique adsorbent pellets with nanoscale pores surrounded by a coating that functions as a valve to help manage the pressure of the gas and facilitate more efficient storage and transportation. We expect this new concept will result in a lighter, more affordable product with increased storage capacity. The nanovalved adsorbent concept demonstrated here can be potentially extended for the storage of other important gas molecules targeted for diverse relevant functional applications. PMID:27124722

  17. Ecological applications of the irradiated adsorbents

    International Nuclear Information System (INIS)

    Full text: In our previous works it was shown that after irradiation some adsorbents gain new interesting properties such as increasing (or decreasing) of their adsorption capacity, selectivity in relation to some gases, change of chemical bounds of gas molecules with adsorbent surface as well as other properties. We investigated a lot of adsorbents with semiconducting and dielectric properties. A high temperature superconductor was investigated also. Adsorbents were irradiated by ultraviolet (UV) and gamma - radiation, reactor (n.γ) - radiation, α-particles (E=40-50 MeV), protons ( E=30 MeV), and also He-3 ions (E-29-60 MeV). The following techniques were used: volumetric (manometrical), mass-spectrometer and IR spectroscopic methods, and also method of electronic - paramagnetic resonance (spin paramagnetic resonance) The obtained results allow to speak about creation of new adsorbents for gas purification (clearing) from harmful impurities, gas selection into components, an increasing of adsorbing surface. Thus one more advantage of the irradiated adsorbents is that they have 'memory effect', i.e. they can be used enough long time after irradiation. In laboratory conditions we built the small-sized adsorptive pump on the basis of the irradiated zeolites which are capable to work in autonomous conditions. It was found, that some of adsorbents after irradiation gain (or lose) selectivity in relation to definite gases. So, silica gel, which one in initial state does not adsorb hydrogen, after gamma irradiation it becomes active in relation to hydrogen. Some of rare earths oxides also show selectivity in relation to hydrogen and oxygen depending on a type of irradiation. Thus, it is possible to create different absorbents, depending on a solved problem, using a way or selection of adsorbents, either of radiation type and energy, as a result obtained adsorbents can be used for various ecological purposes

  18. The Dynamics and Structures of Adsorbed Surfaces

    DEFF Research Database (Denmark)

    Nielsen, M; Ellenson, W. D.; McTague, J. P.

    1978-01-01

    Reviews neutron scattering work performed on films of simple gas atoms and molecules adsorbed primarily on graphite surfaces. Exfoliated graphite substrates such as Grafoil were first used in this kind of measurements about five years ago and new results have been reported at an increasing pace. ...

  19. Molecular Adsorber Coating

    Science.gov (United States)

    Straka, Sharon; Peters, Wanda; Hasegawa, Mark; Hedgeland, Randy; Petro, John; Novo-Gradac, Kevin; Wong, Alfred; Triolo, Jack; Miller, Cory

    2011-01-01

    A document discusses a zeolite-based sprayable molecular adsorber coating that has been developed to alleviate the size and weight issues of current ceramic puck-based technology, while providing a configuration that more projects can use to protect against degradation from outgassed materials within a spacecraft, particularly contamination-sensitive instruments. This coating system demonstrates five times the adsorption capacity of previously developed adsorber coating slurries. The molecular adsorber formulation was developed and refined, and a procedure for spray application was developed. Samples were spray-coated and tested for capacity, thermal optical/radiative properties, coating adhesion, and thermal cycling. Work performed during this study indicates that the molecular adsorber formulation can be applied to aluminum, stainless steel, or other metal substrates that can accept silicate-based coatings. The coating can also function as a thermal- control coating. This adsorber will dramatically reduce the mass and volume restrictions, and is less expensive than the currently used molecular adsorber puck design.

  20. Structure and properties of water film adsorbed on mica surfaces

    Science.gov (United States)

    Zhao, Gutian; Tan, Qiyan; Xiang, Li; Cai, Di; Zeng, Hongbo; Yi, Hong; Ni, Zhonghua; Chen, Yunfei

    2015-09-01

    The structure profiles and physical properties of the adsorbed water film on a mica surface under conditions with different degrees of relative humidity are investigated by a surface force apparatus. The first layer of the adsorbed water film shows ice-like properties, including a lattice constant similar with ice crystal, a high bearing capacity that can support normal pressure as high as 4 MPa, a creep behavior under the action of even a small normal load, and a character of hydrogen bond. Adjacent to the first layer of the adsorbed water film, the water molecules in the outer layer are liquid-like that can flow freely under the action of external loads. Experimental results demonstrate that the adsorbed water layer makes the mica surface change from hydrophilic to weak hydrophobic. The weak hydrophobic surface may induce the latter adsorbed water molecules to form water islands on a mica sheet.

  1. Explosive laser

    Science.gov (United States)

    Robinson, C.P.; Jensen, R.J.; Davis, W.C.; Sullivan, J.A.

    1975-09-01

    This patent relates to a laser system wherein reaction products from the detonation of a condensed explosive expand to form a gaseous medium with low translational temperature but high vibration population. Thermal pumping of the upper laser level and de-excitation of the lower laser level occur during the expansion, resulting in a population inversion. The expansion may be free or through a nozzle as in a gas-dynamic configuration. In one preferred embodiment, the explosive is such that its reaction products are CO$sub 2$ and other species that are beneficial or at least benign to CO$sub 2$ lasing. (auth)

  2. Explosive laser

    International Nuclear Information System (INIS)

    This patent relates to a laser system wherein reaction products from the detonation of a condensed explosive expand to form a gaseous medium with low translational temperature but high vibration population. Thermal pumping of the upper laser level and de-excitation of the lower laser level occur during the expansion, resulting in a population inversion. The expansion may be free or through a nozzle as in a gas-dynamic configuration. In one preferred embodiment, the explosive is such that its reaction products are CO2 and other species that are beneficial or at least benign to CO2 lasing

  3. Studies of the laser-induced fluorescence of explosives and explosive compositions.

    Energy Technology Data Exchange (ETDEWEB)

    Hargis, Philip Joseph, Jr. (,; .); Thorne, Lawrence R.; Phifer, Carol Celeste; Parmeter, John Ethan; Schmitt, Randal L.

    2006-10-01

    Continuing use of explosives by terrorists throughout the world has led to great interest in explosives detection technology, especially in technologies that have potential for standoff detection. This LDRD was undertaken in order to investigate the possible detection of explosive particulates at safe standoff distances in an attempt to identify vehicles that might contain large vehicle bombs (LVBs). The explosives investigated have included the common homogeneous or molecular explosives, 2,4,6-trinitrotoluene (TNT), pentaerythritol tetranitrate (PETN), cyclonite or hexogen (RDX), octogen (HMX), and the heterogeneous explosive, ammonium nitrate/fuel oil (ANFO), and its components. We have investigated standard excited/dispersed fluorescence, laser-excited prompt and delayed dispersed fluorescence using excitation wavelengths of 266 and 355 nm, the effects of polarization of the laser excitation light, and fluorescence imaging microscopy using 365- and 470-nm excitation. The four nitro-based, homogeneous explosives (TNT, PETN, RDX, and HMX) exhibit virtually no native fluorescence, but do exhibit quenching effects of varying magnitude when adsorbed on fluorescing surfaces. Ammonium nitrate and fuel oil mixtures fluoresce primarily due to the fuel oil, and, in some cases, due to the presence of hydrophobic coatings on ammonium nitrate prill or impurities in the ammonium nitrate itself. Pure ammonium nitrate shows no detectable fluorescence. These results are of scientific interest, but they provide little hope for the use of UV-excited fluorescence as a technique to perform safe standoff detection of adsorbed explosive particulates under real-world conditions with a useful degree of reliability.

  4. The adsorption of water isotopomers on carbon adsorbents

    International Nuclear Information System (INIS)

    Adsorption isotherms in the range 50-80 Deg C were measured by gas chromatography, and isosteric adsorption heats of isotopomers of water were calculated in the range of low fillings at two activated carbons (Norit and FAS) with close volume of micropores (0.38 and 0.37 cm3/g), but various surface chemistry (AC Norit with hydrophilic surface and AC FAS with hydrophobic one). Adsorption of H2O and D2O at AC Norit exceeds adsorption at AC FAS at all equilibrium pressures. Adsorption isotherms of H2O and D2O at every adsorbents are close, but some excess of isotherms and adsorption heats of D2O as compared with H2O ones observes. It is connected with the differences in adsorbate-adsorbent and adsorbate-adsorbate interactions as well as with the structure of molecules of adsorbates

  5. Explosive complexes

    Science.gov (United States)

    Huynh, My Hang V.

    2009-09-22

    Lead-free primary explosives of the formula [M.sup.II(A).sub.R(B.sup.X).sub.S](C.sup.Y).sub.T, where A is 1,5-diaminotetrazole, and syntheses thereof are described. Substantially stoichiometric equivalents of the reactants lead to high yields of pure compositions thereby avoiding dangerous purification steps.

  6. Black Molecular Adsorber Coatings for Spaceflight Applications

    Science.gov (United States)

    Abraham, Nithin Susan; Hasegawa, Mark Makoto; Straka, Sharon A.

    2014-01-01

    The molecular adsorber coating is a new technology that was developed to mitigate the risk of on-orbit molecular contamination on spaceflight missions. The application of this coating would be ideal near highly sensitive, interior surfaces and instruments that are negatively impacted by outgassed molecules from materials, such as plastics, adhesives, lubricants, epoxies, and other similar compounds. This current, sprayable paint technology is comprised of inorganic white materials made from highly porous zeolite. In addition to good adhesion performance, thermal stability, and adsorptive capability, the molecular adsorber coating offers favorable thermal control characteristics. However, low reflectivity properties, which are typically offered by black thermal control coatings, are desired for some spaceflight applications. For example, black coatings are used on interior surfaces, in particular, on instrument baffles for optical stray light control. Similarly, they are also used within light paths between optical systems, such as telescopes, to absorb light. Recent efforts have been made to transform the white molecular adsorber coating into a black coating with similar adsorptive properties. This result is achieved by optimizing the current formulation with black pigments, while still maintaining its adsorption capability for outgassing control. Different binder to pigment ratios, coating thicknesses, and spray application techniques were explored to develop a black version of the molecular adsorber coating. During the development process, coating performance and adsorption characteristics were studied. The preliminary work performed on black molecular adsorber coatings thus far is very promising. Continued development and testing is necessary for its use on future contamination sensitive spaceflight missions.

  7. Photoprocess of molecules encapsulated in porous solids X: Photosensitization of zeolite-Y encapsulated tris(2,2'-bipyridine-nickel-(II)ion by phenosafranine adsorbed onto the external surface of the nanoporous host

    Indian Academy of Sciences (India)

    Karuppannan Senthil Kumar; Sudha T; Paramasivam Natarajan

    2014-07-01

    Tris-(2,2'-bipyridine)-nickel-(II) complex ion encapsulated by zeolite-Y host has been synthesized by ship-in-a-bottle method. Photosensitization of nickel(II) complex (Ni(bpy)$^{2+}_{3}$) in the zeolite host by surface adsorbed phenosafranine dye was investigated by time-resolved fluorescence and absorption spectral measurements. Formation of nickel (II)-complex in the super cage of the host was ascertained by XRD, FTIR, solidstate NMR, diffuse reflectance UV-visible absorption spectroscopic techniques and ICP-OES measurements. Phenosafranine dye adsorbed on the external surface of zeolite-Y shows a decrease in fluorescence intensity with increased loading of the nickel(II) complex in zeolite-Y. Time-resolved emission studies show two excited state lifetimes for the photoexcited phenosafranine dye. Average fluorescence lifetimes of the dye in this case do not change with increase in the loading of the nickel(II) complex. However, relative contribution of short lifetime component increases when the amount of encapsulated nickel(II) complex is increased. The zeolite-Y host containing only bipyridyl ligand shows a marked decrease in fluorescence intensity. Fluorescence lifetimes of the dye however do not change with increased loading of bipyridyl while relative contribution of short lifetime component increases with an increase in the loading of bipyridyl in the host. This observation is interpreted to be due to electron transfer from the excited state of phenosafranine dye to the bipyridine. Picosecond pump-probe investigations confirm that the photoinduced electron transfer occurs from the surfaceadsorbed phenosafranine in the excited state to the nickel(II) complex within zeolite-Y cavity and also to the Ni(bpy)$^{2+}_{3}$ complex in contact with the phenosafranine dye co-adsorbed on the external surface of the host.

  8. Explosive Joining

    Science.gov (United States)

    1989-01-01

    Laurence J. Bement of Langley Research Center invented a technique to permit metal joining operations under hazardous or inaccessible conditions. The process, which provides a joint with double the strength of the parent metal, involves the use of very small quantities of ribbon explosive to create hermetically sealed joints. When the metal plates are slammed together by the explosion's force, joining is accomplished. The collision causes a skin deep melt and ejection of oxide films on the surfaces, allowing a linkup of electrons that produce superstrong, uniform joints. The technique can be used to join metals that otherwise would not join and offers advantages over mechanical fasteners and adhesives. With Langley assistance, Demex International Ltd. refined and commercialized the technology. Applications include plugging leaking tubes in feedwater heaters. Demex produces the small plugs, associated sleeves and detonators. The technology allows faster plugging, reduces downtime, cuts plugging costs and increases reliability.

  9. Computer simulations of adsorbed liquid crystal films

    Science.gov (United States)

    Wall, Greg D.; Cleaver, Douglas J.

    2003-01-01

    The structures adopted by adsorbed thin films of Gay-Berne particles in the presence of a coexisting vapour phase are investigated by molecular dynamics simulation. The films are adsorbed at a flat substrate which favours planar anchoring, whereas the nematic-vapour interface favours normal alignment. On cooling, a system with a high molecule-substrate interaction strength exhibits substrate-induced planar orientational ordering and considerable stratification is observed in the density profiles. In contrast, a system with weak molecule-substrate coupling adopts a director orientation orthogonal to the substrate plane, owing to the increased influence of the nematic-vapour interface. There are significant differences between the structures adopted at the two interfaces, in contrast with the predictions of density functional treatments of such systems.

  10. Can STM be used to image molecules on surfaces?

    OpenAIRE

    Ramos, Marta M. D.

    1993-01-01

    The STM's ability to image adsorbates depends on the probability that the electronic states localized on the adsorbed molecule contribute to the tunnelling current. When the STM images are dominated by the substrate, any interpretation in terms of the actual positions of the atoms within the molecule is controversial. A criterion is presented for deciding whether an STM observation is of the adsorbed molecule directly or of the indirect effect of the molecule on the current from the substrate...

  11. Transporting method for adsorbing tower and the adsorbing tower

    International Nuclear Information System (INIS)

    A cylindrical plastic bag is disposed to the upper surface of an adsorbing tower so as to surround a suspending piece. One opening of the bag is sealed, and other opening is secured in a sealed state to a bag holding portion disposed to glove box at a gate for the adsorbing tower box. The adsorbing tower is transported into the glove box, and after the completion of the operation of the adsorbing tower, the adsorbing tower is taken out in a state that the bag is restricted and sealed at a portion below the adsorbing tower. The bag may be made of a vinyl plastic, the bag holding portion may be a short-cylindrical protrusion, and may have an O-ring groove at the outer surface. Even if the adsorbing tower is heavy, the adsorbing tower can be carried out easily in a state where it is sealed gas tightly. (N.H.)

  12. Explosive simulants for testing explosive detection systems

    Science.gov (United States)

    Kury, John W.; Anderson, Brian L.

    1999-09-28

    Explosives simulants that include non-explosive components are disclosed that facilitate testing of equipment designed to remotely detect explosives. The simulants are non-explosive, non-hazardous materials that can be safely handled without any significant precautions. The simulants imitate real explosives in terms of mass density, effective atomic number, x-ray transmission properties, and physical form, including moldable plastics and emulsions/gels.

  13. Episodic Explosions in Interstellar Ices

    CERN Document Server

    Rawlings, J M C; Viti, S; Cecchi-Pestellini, C

    2013-01-01

    We present a model for the formation of large organic molecules in dark clouds. The molecules are produced in the high density gas-phase that exists immediately after ice mantles are explosively sublimated. The explosions are initiated by the catastrophic recombination of trapped atomic hydrogen. We propose that, in molecular clouds, the processes of freeze-out onto ice mantles, accumulation of radicals, explosion and then rapid (three-body) gas-phase chemistry occurs in a cyclic fashion. This can lead to a cumulative molecular enrichment of the interstellar medium. A model of the time-dependent chemistries, based on this hypothesis, shows that significant abundances of large molecular species can be formed, although the complexity of the species is limited by the short expansion timescale in the gas, immediately following mantle explosion. We find that this mechanism may be an important source of smaller organic species, such as methanol and formaldehyde, as well as precursors to bio-molecule formation. Most...

  14. Electronic structure of benzene adsorbed on Ni and Cu surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Weinelt, M.; Nilsson, A.; Wassdahl, N. [Uppsala Univ. (Sweden)] [and others

    1997-04-01

    Benzene has for a long time served as a prototype adsorption system of large molecules. It adsorbs with the molecular plane parallel to the surface. The bonding of benzene to a transition metal is typically viewed to involve the {pi} system. Benzene adsorbs weakly on Cu and strongly on Ni. It is interesting to study how the adsorption strength is reflected in the electronic structure of the adsorbate-substrate complex. The authors have used X-ray Emission (XE) and X-ray Absorption (XA) spectroscopies to selectively study the electronic states localized on the adsorbed benzene molecule. Using XES the occupied states can be studies and with XAS the unoccupied states. The authors have used beamline 8.0 and the Swedish endstation equipped with a grazing incidence x-ray spectrometer and a partial yield absorption detector. The resolution in the XES and XAS were 0.5 eV and 0.05 eV, respectively.

  15. Electronic and electrochemical doping of graphene by surface adsorbates

    OpenAIRE

    Hugo Pinto; Alexander Markevich

    2014-01-01

    Many potential applications of graphene require its precise and controllable doping with charge carriers. Being a two-dimensional material graphene is extremely sensitive to surface adsorbates, so its electronic properties can be effectively modified by deposition of different atoms and molecules. In this paper, we review two mechanisms of graphene doping by surface adsorbates, namely electronic and electrochemical doping. Although, electronic doping has been extensively studied and discussed...

  16. Leidenfrost explosions

    CERN Document Server

    Moreau, F; Dorbolo, S

    2012-01-01

    We present a fluid dynamics video showing the behavior of Leidenfrost droplets composed by a mixture of water and surfactant (SDS, Sodium Dodecyl sulfate). When a droplet is released on a plate heated above a given temperature a thin layer of vapor isolates the droplet from the plate. The droplet levitates over the plate. This is called the Leidenfrost effect. In this work we study the influence of the addition of a surfactant on the Leidenfrost phenomenon. As the droplet evaporates the concentration of SDS rises up to two orders of magnitude over the Critical Micelle Concentration (CMC). An unexpected and violent explosive behavior is observed. The video presents several explosions taken with a high speed camera (IDT-N4 at 30000 fps). All the presented experiments were performed on a plate heated at 300{\\deg}C. On the other hand, the initial quantity of SDS was tuned in two ways: (i) by varying the initial concentration of SDS and (ii) by varying the initial size of the droplet. By measuring the volume of th...

  17. Resolving Metazoan phyla divergence times during cambrian explosion by COX I protein molecules%COXI蛋白质分子确定“寒武纪生物大爆发”时期物种分歧时间

    Institute of Scientific and Technical Information of China (English)

    李可群

    2016-01-01

    By using the equation for calculating absolute evolutionary rates of biological molecules presented by the author and classic"molecular clock"Cytochrome oxidase subunit I ( COX I ) protein molecules , the metazoan phyla divergence times during Cambrian explosion were obtained .These results show that Protostomia and Deuterostomia separated at560 million years( myrs ) ago.The phyla divergence times of four major deuterstomia:Cephalochordata , Urochordata, Hemichordata and Echinodermata are 536 myrs ago, 540 myrs ago, 548 myrs ago and 545 myrs ago, respectively.These divergence times agree well with their fossil records , and are obviously better than those obtained by other current molecular clock methods .Our method may provide a new way to understand origins and evo-lution of creatures .%使用经典分子钟分子COX I蛋白质和作者提出的同源生物分子绝对进化速率计算公式,对“寒武纪生物大爆发”期间的一些主要动物门类分歧时间进行了计算。结果表明:原口动物和后口动物分歧时间为5.60亿年前,后口动物中的头索动物、尾索动物、半索动物和棘皮动物的分歧时间分别为5.36亿年前、5.40亿年前、5.48亿年前和5.45亿年前。这些结果与化石记录基本符合,明显好于现有分子钟理论得到的结果。为研究生物起源和演化提供了一种的新的思路和方法。

  18. Thermodynamic study of fatty acids adsorption on different adsorbents

    International Nuclear Information System (INIS)

    This work has as objective the study about the adsorption behavior of fatty acids (acetic, propionic, and butyric) on activated carbon and on modified and unmodified montmorillonite clays as a function of temperature and initial concentration of the adsorbate, through adsorption isotherms and their thermodynamic parameters (ΔG, ΔH, and ΔS). The activated carbon presented a higher adsorption capacity due to its relatively large surface area, compared to others adsorbents. The polar characteristic of fatty acids decreased with the increase in the length of non-polar hydrocarbon chain, improving the affinity between the activated carbon (non-polar adsorbent) and the acids. The adsorption capacity of modified montmorillonite (polar adsorbent) was favored due to the presence of the organic cation among its layers, which make the surface more hydrophobic and organophilic when compared to the unmodified montmorillonite surface. The amount of fatty acids adsorbed in the adsorbents surface increased with the concentration, at constant temperature, and decreased with the increase of temperature, at constant concentration. The amount of fatty acids adsorbed in the three adsorbents was related to the surface area and polarity of the adsorbent, concentration and solubility of the adsorbate and temperature of the solution. The negative values of ΔG and ΔH showed that the adsorption on activated carbon and on modified and unmodified montmorillonite clays was a spontaneous and an exothermic process. The decrease in the values of ΔG, with the increase of temperature, demonstrated that the adsorption was benefited by the high temperature and the positive values of ΔS showed that the fatty acids molecules were in a more randomic condition in the adsorbed state than in solution. The experimental results obtained at the temperatures of (298, 303, 313, and 323) K showed that experimental data were well represented by the Langmuir and Freundlich isotherms models

  19. Orbital tomography for highly symmetric adsorbate systems

    Science.gov (United States)

    Stadtmüller, B.; Willenbockel, M.; Reinisch, E. M.; Ules, T.; Bocquet, F. C.; Soubatch, S.; Puschnig, P.; Koller, G.; Ramsey, M. G.; Tautz, F. S.; Kumpf, C.

    2012-10-01

    Orbital tomography is a new and very powerful tool to analyze the angular distribution of a photoemission spectroscopy experiment. It was successfully used for organic adsorbate systems to identify (and consequently deconvolute) the contributions of specific molecular orbitals to the photoemission data. The technique was so far limited to surfaces with low symmetry like fcc(110) oriented surfaces, owing to the small number of rotational domains that occur on such surfaces. In this letter we overcome this limitation and present an orbital tomography study of a 3,4,9,10-perylene-tetra-carboxylic-dianhydride (PTCDA) monolayer film adsorbed on Ag(111). Although this system exhibits twelve differently oriented molecules, the angular resolved photoemission data still allow a meaningful analysis of the different local density of states and reveal different electronic structures for symmetrically inequivalent molecules. We also discuss the precision of the orbital tomography technique in terms of counting statistics and linear regression fitting algorithm. Our results demonstrate that orbital tomography is not limited to low-symmetry surfaces, a finding which makes a broad field of complex adsorbate systems accessible to this powerful technique.

  20. Chaotic Explosions

    CERN Document Server

    Altmann, Eduardo G; Tél, Tamás

    2015-01-01

    We investigate chaotic dynamical systems for which the intensity of trajectories might grow unlimited in time. We show that (i) the intensity grows exponentially in time and is distributed spatially according to a fractal measure with an information dimension smaller than that of the phase space,(ii) such exploding cases can be described by an operator formalism similar to the one applied to chaotic systems with absorption (decaying intensities), but (iii) the invariant quantities characterizing explosion and absorption are typically not directly related to each other, e.g., the decay rate and fractal dimensions of absorbing maps typically differ from the ones computed in the corresponding inverse (exploding) maps. We illustrate our general results through numerical simulation in the cardioid billiard mimicking a lasing optical cavity, and through analytical calculations in the baker map.

  1. Interplay of adsorbate-adsorbate and adsorbate-substrate interactions in self-assembled molecular surface nanostructures

    DEFF Research Database (Denmark)

    Schnadt, Joachim; Xu, Wei; Vang, Ronnie Thorbjørn;

    2010-01-01

    The adsorption of 2,6-naphthalenedicarboxylic acid (NDCA) molecules on the Ag(110), Cu(110), and Ag(111) surfaces at room temperature has been studied by means of scanning tunnelling microscopy (STM). Further supporting results were obtained using X-ray photoelectron spectroscopy (XPS) and soft X......-ray absorption spectroscopy (XAS). On the Ag(110) support, which had an average terrace width of only 15 nm, the NDCA molecules form extended one-dimensional (1-D) assemblies, which are oriented perpendicular to the step edges and have lengths of several hundred nanometres. This shows that the assemblies have a......-edge crossing is not observed when the molecules are adsorbed on the isotropic Ag(111) or more reactive Cu(110) surfaces. On Ag(111), similar 1-D assemblies are formed to those on Ag(110), but they are oriented along the step edges. On Cu(110), the carboxylic groups of NDCA are deprotonated and form covalent...

  2. Equilibrium molecular theory of two-dimensional adsorbate drops on surfaces of heterogeneous adsorbents

    Science.gov (United States)

    Tovbin, Yu. K.

    2016-08-01

    A molecular statistical theory for calculating the linear tension of small multicomponent droplets in two-dimensional adsorption systems is developed. The theory describes discrete distributions of molecules in space (on a scale comparable to molecular size) and continuous distributions of molecules (at short distances inside cells) in their translational and vibrational motions. Pair intermolecular interaction potentials (the Mie type potential) in several coordination spheres are considered. For simplicity, it is assumed that distinctions in the sizes of mixture components are slight and comparable to the sizes of adsorbent adsorption centers. Expressions for the pressure tensor components inside small droplets on the heterogeneous surface of an adsorbent are obtained, allowing calculations of the thermodynamic characteristics of a vapor-fluid interface, including linear tension. Problems in refining the molecular theory are discussed: describing the properties of small droplets using a coordination model of their structure, considering the effect an adsorbate has on the state of a near-surface adsorbent region, and the surface heterogeneity factor in the conditions for the formation of droplets.

  3. Chirality transfer from gold nanocluster to adsorbate evidenced by vibrational circular dichroism

    Science.gov (United States)

    Dolamic, Igor; Varnholt, Birte; Bürgi, Thomas

    2015-05-01

    The transfer of chirality from one set of molecules to another is fundamental for applications in chiral technology and has likely played a crucial role for establishing homochirality on earth. Here we show that an intrinsically chiral gold cluster can transfer its handedness to an achiral molecule adsorbed on its surface. Solutions of chiral Au38(2-PET)24 (2-PET=2-phenylethylthiolate) cluster enantiomers show strong vibrational circular dichroism (VCD) signals in vibrations of the achiral adsorbate. Density functional theory (DFT) calculations reveal that 2-PET molecules adopt a chiral conformation. Chirality transfer from the cluster to the achiral adsorbate is responsible for the preference of one of the two mirror images. Intermolecular interactions between the adsorbed molecules on the crowded cluster surface seem to play a dominant role for the phenomena. Such chirality transfer from metals to adsorbates likely plays an important role in heterogeneous enantioselective catalysis.

  4. Zeolites as alcohol adsorbents from aqueous solutions

    Directory of Open Access Journals (Sweden)

    Cekova Blagica

    2006-01-01

    Full Text Available The potential usage of zeolites as adsorbents for the removal of organic molecules from water was investigated in a series of experiments with aqueous solutions of lower alcohols. This could represent a simple solution to the problem of cleaning up industrial wastewater as well as recovering valuable chemicals at relatively low costs. Adsorption isotherms of the Langmuir type were applied, and calculations showed that the amount of propanol adsorbed on silicalite corresponded to approximately 70% of the pore volume. The adsorption process is simple, and recovery of the more concentrated products is easily done by heat treatment and/or at lowered pressures. Adsorption experiments with aqueous acetone showed that silicalite had approximately the same adsorption capacity for acetone as for n-propanol. Heats of adsorption were determined calorimetrically.

  5. Extrusion cast explosive

    Science.gov (United States)

    Scribner, Kenneth J.

    1985-01-01

    Improved, multiphase, high performance, high energy, extrusion cast explosive compositions, comprising, a crystalline explosive material; an energetic liquid plasticizer; a urethane prepolymer, comprising a blend of polyvinyl formal, and polycaprolactone; a polyfunctional isocyanate; and a catalyst are disclosed. These new explosive compositions exhibit higher explosive content, a smooth detonation front, excellent stability over long periods of storage, and lower sensitivity to mechanical stimulants.

  6. High performance Mo adsorbent PZC

    Energy Technology Data Exchange (ETDEWEB)

    Anon.

    1998-10-01

    We have developed Mo adsorbents for natural Mo(n, {gamma}){sup 99}Mo-{sup 99m}Tc generator. Among them, we called the highest performance adsorbent PZC that could adsorb about 250 mg-Mo/g. In this report, we will show the structure, adsorption mechanism of Mo, and the other useful properties of PZC when you carry out the examination of Mo adsorption and elution of {sup 99m}Tc. (author)

  7. Positronium chemistry in porous adsorbents

    International Nuclear Information System (INIS)

    Kinetic studies on the annihilation of orthopositronium in porous adsorbents have been performed using lifetime spectroscopy. The positron source applied was 22Na with 0.2 MBq activity. The adsorbents investigated were silica gels of different particle size and pore structure. The appearance of the long-lived component in the lifetime spectra can be explained by the diffusion of the orthopositronium into the pores affected by the particle size and the pore size of the adsorbent, the coverage on it and the chemical nature of the adsorbate. The long-term aim of the work is to determine and to explain these effects. (author)

  8. Theory of Inelastic Tunneling Current-Driven Motions of Single Adsorbates (Review Article)

    OpenAIRE

    Ueba, H.; Tikhodeev, S. G.; Persson, B.N.J.

    2010-01-01

    The theory of inelastic electron tunneling spectroscopy (IETS) and motions of single adsorbed atoms and molecules on metal surfaces induced by vibrational excitation with a scanning tunneling microscope (STM) is reviewed. The theory of STM-IETS is described using the adsorbate-induced resonance model. Elementary processes of how an adsorbate overcomes the potential barrier along the reaction coordinate (RC) by inelastic tunneling current are described with a focus on direct excitation of the ...

  9. Calculation of Henry constant on the base of critical parameters of adsorbable gas

    International Nuclear Information System (INIS)

    Calculation of Henry constant using correlation between critical parameters Psub(c), Tsub(c) and adsorption energy, determined by the value of internal pressure in molecular field of adsorbent, has been made. The calculated Henry constants for Ar, Kr and Xe, adsorbed by MoS2 and zeolite NaX, are compared with the experimental ones. The state of the molecules adsorbed is evaluated

  10. Natural Transformation of Acinetobacter calcoaceticus by Plasmid DNA Adsorbed on Sand and Groundwater Aquifer Material

    OpenAIRE

    Chamier, Bärbel; Lorenz, Michael G.; Wackernagel, Wilfried

    1993-01-01

    It is known that plasmid DNA and linear duplex DNA molecules adsorb to chemically purified mineral grains of sand and to particles of several clay fractions. It seemed desirable to examine whether plasmid DNA would also adsorb to nonpurified mineral materials taken from the environment and, particularly, whether adsorbed plasmid DNA would be available for natural transformation of bacteria. Therefore, microcosms consisting of chemically pure sea sand plus buffered CaCl2 solution were compared...

  11. Synthesis of silica adsorbent and its selective separation for flavone

    Institute of Scientific and Technical Information of China (English)

    Yuqing ZHANG; Yahui ZHANG; Zhen QIN; Zhenrong MA

    2008-01-01

    One kind of built,in silica adsorbent, which has high adsorption selectivity to rutin, was synthesized using molecular imprinting technology by the following steps:synthesis of precursor from the reaction between water soluble rutin (as template molecule) and the functional monomer chloropropyltriethoxysilane, co,hydrolysis of the precursor and tetraethoxysilane (TEOS), sol,gel aging process, and removal of template molecules. The results of adsorption experiment show that this adsorbent has a high adsorption capacity for rutin, and good adsorptionselectivity towards rutin even under the interference of a flavone with a similar structure. TEM photos suggest that nanocaves corresponding to rutin were formed inside the adsorbent while FTIR spectra indicate that new bond was generated during the recognition process.

  12. Understanding vented gas explosions

    Energy Technology Data Exchange (ETDEWEB)

    Lautkaski, R. [VTT Energy, Espoo (Finland). Energy Systems

    1997-12-31

    The report is an introduction to vented gas explosions for nonspecialists, particularly designers of plants for flammable gases and liquids. The phenomena leading to pressure generation in vented gas explosions in empty and congested rooms are reviewed. The four peak model of vented gas explosions is presented with simple methods to predict the values of the individual peaks. Experimental data on the external explosion of dust and gas explosions is discussed. The empirical equation relating the internal and external peak pressures in vented dust explosions is shown to be valid for gas explosion tests in 30 m{sup 3} and 550 m{sup 3} chambers. However, the difficulty of predicting the internal peak pressure in large chambers remains. Methods of explosion relief panel design and principles of vent and equipment layout to reduce explosion overpressures are reviewed. (orig.) 65 refs.

  13. Nanopatterned monolayers of an adsorbed chromophore

    Energy Technology Data Exchange (ETDEWEB)

    Frederich, N; Nysten, B; Jonas, A M [Unite de Physique et de Chimie des hauts Polymeres, Universite Catholique de Louvain, Croix du Sud 1, B-1348 Louvain-la-Neuve (Belgium); Duwez, A-S [NanoChemistry and Molecular Systems, Department of Chemistry, University of Liege, B6a Sart-Tilman, B-4000 Liege (Belgium); Muls, B; Habib-Jiwan, J-L [Unite de Chimie des Materiaux Organiques et Inorganiques, Universite Catholique de Louvain, Place Louis Pasteur 1, B-1348 Louvain-la-Neuve (Belgium); Hofkens, J [Department of Chemistry, Katholieke Universiteit Leuven, Celestijnenlaan 200F, 3001 Heverlee (Belgium)

    2008-08-20

    A simple lift-off process was developed to rapidly fabricate nanopatterned photofunctional surfaces. Dye molecules of a perylene derivative (PDID) were adsorbed irreversibly on clean silicon through the holes of an electron-beam lithographied polymer mask. The subsequent removal of the mask in a proper solvent results in PDID nanosized regions of width as small as 30 nm for stripes and of diameter as small as 120 nm for dots. Numerical analyses of atomic force microscopy and laser-scanning confocal microscopy images show that the dye molecules are confined to the regions defined by the lithographic process, with the integrated fluorescence intensity being essentially proportional to the size of the nanofeatures. This demonstrates that a simple organic lift-off process compatible with clean-room technology, and not involving any chemical step, is able to produce photofunctional nanopatterned surfaces, even though the dye is not chemically bonded to the silicon surface.

  14. Substrate-adsorbate coupling in CO-adsorbed copper

    CERN Document Server

    Lewis, S P; Lewis, Steven P.; Rappe, Andrew M.

    1996-01-01

    The vibrational properties of carbon monoxide adsorbed to the copper (100) surface are explored within density functional theory. Atoms of the substrate and adsorbate are treated on an equal footing in order to examine the effect of substrate--adsorbate coupling. This coupling is found to have a significant effect on the vibrational modes, particularly the in-plane frustrated translation, which mixes strongly with substrate phonons and broadens into a resonance. The predicted lifetime due to this harmonic decay mechanism is in excellent quantitative agreement with experiment.

  15. MODIFICATION OF CARBONACEOUS ADSORBENTS WITH MANGANESE COMPOUNDS

    OpenAIRE

    Irina Ginsari; Larisa Postolachi; Vasile Rusu; Oleg Petuhov; Tatiana Goreacioc; Tudor Lupascu; Raisa Nastas

    2015-01-01

    Four series of samples containing manganese supported carbonaceous adsorbents were prepared. Obtained results reveal the importance of surface chemistry of carbonaceous adsorbents on the manganese loading.

  16. Photoinduced Surface Dynamics of CO Adsorbed on a Platinum Electrode

    OpenAIRE

    Noguchi, Hidenori; Okada, Tsubasa; Uosaki, Kohei

    2006-01-01

    The surface dynamics of adsorbed CO molecules formed by dissociative adsorption of HCHO at a polycrystalline Pt electrode/electrolyte solution interface was studied by picosecond time-resolved sum-frequency generation (TR-SFG) spectroscopy. A SFG peak at 2050-2060 cm^[-1] was observed at the Pt electrode in HClO4 solution containing HCHO at 0-300 mV (vs Ag/AgCl), indicating the formation of adsorbed CO at an atop site of the Pt surface as a result of dissociative adsorption of HCHO. The peak ...

  17. Molecular adsorbates under high pressure: a study using surface-enhanced Raman scattering spectroscopy

    International Nuclear Information System (INIS)

    Molecules adsorbed on metal surfaces were studied in a diamond anvil cell with Ar pressure-transmission medium up to several GPa pressure using Raman spectroscopy. The problem with studying molecules on surfaces is the small number density. This problem was overcome using photonic substrates to amplify the Raman intensity by factors of 106 in the case of self-assembled monolayers on Ag-coated nanoarrays, where the probed region contained ∼109 molecules, and >109 in the case of the dye Rhodamine 6G on Ag nanoaggregates, where <106 molecules were probed. Pressure effects on the adsorbate vibrations and on the underlying nanostructures are discussed.

  18. High-resolution scanning tunneling microscopy for molecules

    International Nuclear Information System (INIS)

    Scanning tunneling microscopy (STM) can detect individual molecular configuration with its high spatial resolution ability, but some intrinsical and extrinsic factors result in the complexities of STM imaging of single molecules. By combining STM experimental work and theoretical simulation with the local density approximation based on Bardeen perturbation method, we have explored the atomic-scale configuration of the following molecular systems: C60 molecules adsorbed on Si(1 1 1)-(7x7); alkanethiol self-assembly monolayers on Au(1 1 1); C60 molecule imaged by STM tip adsorbed with another C60 molecule; O2 molecule adsorbed on Ag(1 1 0) and CO molecule adsorbed on Cu(1 1 1) imaged by CO chemically modified STM tip. Some related problems including: molecule-substrate interactions, STM imaging mechanism, chemically modified STM tip, etc., are discussed

  19. STM investigation of surfactant molecules

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    Adsorption and self-organization of sodium alkyl sulfonates (STS and SHS) have been studied on HOPG by using the in situ scanning tunneling microscopy (STM). Both SHS and STS molecules adsorb on the HOPG surface and form long-range well-ordered monolayers. The neighboring molecules in different rows form a "head to head" configuration. In the high-resolution images of STS and SHS molecules, one end of the molecules shows bright spots which are attributed to the SO3- groups.

  20. Distribution of adsorbed molecules in electronic nose sensors

    DEFF Research Database (Denmark)

    Swann, M.J.; Glidle, A.; Gadegaard, Nikolaj;

    2000-01-01

    Neutron reflectivity measurements of thin films of electropolymerised poly(pyrrole) show that swelling of these insoluble polymers does occur following vapour adsorption. The variation in swelling found for different vapours is correlated with corresponding changes in polymer conductivity and mas...

  1. Krypton retention on solid adsorbents

    International Nuclear Information System (INIS)

    Radioactive krypton-85 is released to the atmosphere in the off-gas from nuclear reprocessing plants. Three main methods have been suggested for removal of krypton from off-gas streams: cryogenic distillation; fluorocarbon absorption; and adsorption on solid sorbents. Use of solid adsorbents is the least developed of these methods, but offers the potential advantages of enhanced safety and lower operating costs. An experimental laboratory program was developed that will be used to investigate systematically many solid adsorbents (such as zeolites, i.e., mordenites) for trapping krypton in air. The objective of this investigation is to find an adsorbent that is more economical than silver-exchanged mordenite. Various physical and chemical characteristics such as adsorption isotherms, decontamination factors, co-adsorption, regeneration, and the mechanism and kinetics of noble gas adsorption were used to characterize the adsorbents. In the experimental program, a gas chromatograph using a helium ionization detector was used to measure the krypton in air before and after the adsorbent bed. This method can determine directly decontamination factors greater than 100

  2. Explosives tester with heater

    Science.gov (United States)

    Del Eckels, Joel; Nunes, Peter J.; Simpson, Randall L.; Whipple, Richard E.; Carter, J. Chance; Reynolds, John G.

    2010-08-10

    An inspection tester system for testing for explosives. The tester includes a body and a swab unit adapted to be removeably connected to the body. At least one reagent holder and dispenser is operatively connected to the body. The reagent holder and dispenser contains an explosives detecting reagent and is positioned to deliver the explosives detecting reagent to the swab unit. A heater is operatively connected to the body and the swab unit is adapted to be operatively connected to the heater.

  3. Dynamics of explosive instability

    International Nuclear Information System (INIS)

    It was shown that in general case explosive instability dynamics should be described as four wave interaction. The main difference from three wave interaction is that this dynamics may not contain explosive instability. Besides it may by irregular. If the characteristics of one of the wave is closed to one of the interacting wave and they are connected linearly then explosive instability may be suppressed.

  4. Intermittent Explosive Disorder

    OpenAIRE

    Lut Tamam; Meliha Zengin Eroglu; Ozlem Paltaci

    2011-01-01

    Intermittent explosive disorder is an impulse control disorder characterized by the occurrence of discrete episodes of failure to resist aggressive impulses that result in violent assault or destruction of property. Though the prevalence intermittent explosive disorder has been reported to be relatively rare in frontier studies on the field, it is now common opinion that intermittent explosive disorder is far more common than previously thought especially in clinical psychiatry settings. Etio...

  5. CONDUCTIVITY METHOD APPLIED TO THE STUDY OF INTERACTION BETWEEN ADSORBENT AND ADSORBATE I.ADSORPTION OF LOW CONCENYRATION OF FREE ACID BY REGENERABLE CHITIN

    Institute of Scientific and Technical Information of China (English)

    ChenBingren; HeGuangping; 等

    1997-01-01

    The adsorption of low concentration of free acid by regenerable chitin is followed by electric conductance determination.The effect of acid concentratioin,content of functioinal amino groups,and ionic strength on adsorption was discussed.Experimental results indicate that the active centre of regenerable chitin is the free amino groups on ist surface ,and that the rate of adsorption of free acid was found to be affected by two factors:the interaction between the adsorbent and the adsorbate in solution and that between the adsorbate molecules or ions in solution.

  6. Explosive Technology Group

    Data.gov (United States)

    Federal Laboratory Consortium — The Explosive Technology Group (ETG) provides diverse technical expertise and an agile, integrated approach to solve complex challenges for all classes of energetic...

  7. Explosive pulsed power

    CERN Document Server

    Altgilbers, Larry L; Freeman, Bruce L

    2010-01-01

    Explosive pulsed power generators are devices that either convert the chemical energy stored in explosives into electrical energy or use the shock waves generated by explosives to release energy stored in ferroelectric and ferromagnetic materials. The objective of this book is to acquaint the reader with the principles of operation of explosive generators and to provide details on how to design, build, and test three types of generators: flux compression, ferroelectric, and ferromagnetic generators, which are the most developed and the most near term for practical applications. Containing a co

  8. Ordered molecular layer structure of lubricating oil adsorbed films

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Low-angle X-ray diffraction has been applied to analyze the structure of stearic acid LB films and self-grown surface adsorbed films of aluminium product metalworking lubricants. The results show that LB films exhibit a good layer-like ordered structure in the normal direction of film-carrying surface, while in the tangential direction, they do not show a cyclically ordered molecular arrangement; as for the self-grown surface adsorbed films of aluminium sheet and strip metalworking lubricants, their molecules are orderly arranged to certain degree in both the tangential and the normal directions of film-carrying surface, and they have a short-range ordered structure. Moreover, the better the orientation of normal molecules is, the higher the oil film strength is, and the smaller the friction factor is.

  9. Radiolysis of alanine adsorbed in a clay mineral

    International Nuclear Information System (INIS)

    Optical activity in molecules is a chemical characteristic of living beings. In this work, we examine the hypothesis of the influence of different mineral surfaces on the development of a specific chirality in organic molecules when subjected to conditions simulating the primitive Earth during the period of chemical evolution. By using X-ray diffraction techniques and HPLC/ELSD to analyze aqueous suspensions of amino acids adsorbed on minerals irradiated in different doses with a cobalt-60 gamma source, the experiments attempt to prove the hypothesis that some solid surfaces (like clays and meteorite rocks) may have a concentration capacity and protective role against external sources of ionizing radiation (specifically γ-ray) for some organic compounds (like some amino acids) adsorbed on them. Preliminary results show a slight difference in the adsorption and radiolysis of the D-and L-alanine

  10. 扩张床吸附剂:制备及功能化%Adsorbents for Expanded Bed Adsorption: Preparation and Functionalization

    Institute of Scientific and Technical Information of China (English)

    赵珺; 姚善泾; 林东强

    2009-01-01

    Expanded bed adsorption (EBA), a promising and practical separation technique, has been widely stud-ied in the past two decades. The development of adsorbents for EBA process is a challenging course, with the spe-cial design and preparation according to the target molecules and specific expanded bed systems. Many types of supporting matrices for expanded bed adsorbents have been developed, and their preparation methods are being consummated gradually. These matrices are activated and then coupled with ligands to form functionalized adsorb-ents, including ion-exchange adsorbents, affinity adsorbents, mixed mode adsorbents, hydrophobic charge induction chromatography adsorbents and others. In this review, the preparation of the matrices for EBA process is summa-rized, and the coupling of ligands to the matrices to prepare functionalized adsorbents is discussed as well.

  11. Controlled contact to a C-60 molecule

    DEFF Research Database (Denmark)

    Neel, N.; Kröger, J.; Limot, L.; Frederiksen, Thomas; Brandbyge, Mads

    2007-01-01

    The tip of a low-temperature scanning tunneling microscope is approached towards a C-60 molecule adsorbed at a pentagon-hexagon bond on Cu(100) to form a tip-molecule contact. The conductance rapidly increases to approximate to 0.25 conductance quanta in the transition region from tunneling to...

  12. Why not only electric discharge but even a minimum charge on the surface of highly sensitive explosives can catalyze their gradual exothermic decomposition and how a cloud of unipolar charged explosive particles turns into ball lightning

    CERN Document Server

    Meshcheryakov, Oleg

    2014-01-01

    Even a single excess electron or ion migrating on the surface of sensitive explosives can catalyze their gradual exothermic decomposition. Mechanisms underlying such a charge-induced gradual thermal decomposition of highly sensitive explosives can be different. If sensitive explosive is a polar liquid, intense charge-dipole attraction between excess surface charges and surrounding explosive molecules can result in repetitive attempts of solvation of these charges by polar explosive molecules. Every attempt of such uncompleted nonequilibrium solvation causes local exothermic decomposition of thermolabile polar molecules accompanied by further thermal jumping unsolvated excess charges to new surface sites. Thus, ionized mobile hot spots emerge on charged explosive surface. Stochastic migration of ionized hot spots on explosive surface causes gradual exothermic decomposition of the whole mass of the polar explosive. The similar gradual charge-catalyzed exothermic decomposition of both polar and nonpolar highly s...

  13. The influence of frequency on fractal dimension of adsorbed layers

    International Nuclear Information System (INIS)

    Alternating current (AC) voltammetry and electrochemical impedance spectroscopy are often the methods of choice for use in study of adsorption of organic molecules. The adsorption of organic molecules on interface may result in the formation of fractal structures, whose fractal dimension can be estimated using the method of scaling the hanging mercury drop electrode (HMDE). The aim of present study was to check whether the estimated fractal dimension, D (or for that matter the fractal ordering of the adsorbed layer) shows any correlation (dependence) with change of applied frequency, and second, to check the possibility to extend the method to broad frequency spectrum compatible with impedance spectroscopy. The investigation included two surfactants nonionic Triton-X-100 (T-X-100) and anionic sodium dodecyl sulfate (SDS) and alcohol tert-butanol. All measurements were performed on HMDE at thermodynamic equilibrium employing broad frequency spectrum. The validity of the approach was checked by measurements on pure electrolyte and by comparison with previously obtained results for fractal layers. The results of the investigations show that: (1) the method of scaling the HMDE to obtain the fractal dimension of adsorbed layer is compatible with impedance spectroscopy and the combination of these methods can be used as a powerful tool to investigate fractal aspect of adsorption of organic molecules; (2) fractal ordering of adsorbed layer and the value of fractal dimension is not influenced by the frequency of applied sinusoidal voltage perturbations

  14. Steam explosion studies review

    Energy Technology Data Exchange (ETDEWEB)

    Hwang, Moon Kyu; Kim, Hee Dong

    1999-03-01

    When a cold liquid is brought into contact with a molten material with a temperature significantly higher than the liquid boiling point, an explosive interaction due to sudden fragmentation of the melt and rapid evaporation of the liquid may take place. This phenomenon is referred to as a steam explosion or vapor explosion. Depending upon the amount of the melt and the liquid involved, the mechanical energy released during a vapor explosion can be large enough to cause serious destruction. In hypothetical severe accidents which involve fuel melt down, subsequent interactions between the molten fuel and coolant may cause steam explosion. This process has been studied by many investigators in an effort to assess the likelihood of containment failure which leads to large scale release of radioactive materials to the environment. In an effort to understand the phenomenology of steam explosion, extensive studies has been performed so far. The report presents both experimental and analytical studies on steam explosion. As for the experimental studies, both small scale tests which involve usually less than 20 g of high temperature melt and medium/large scale tests which more than 1 kg of melt is used are reviewed. For the modelling part of steam explosions, mechanistic modelling as well as thermodynamic modelling is reviewed. (author)

  15. Explosions and static electricity

    DEFF Research Database (Denmark)

    Jonassen, Niels M

    1995-01-01

    The paper deals with the problem of electrostatic discharges as causes of ignition of vapor/gas and dust/gas mixtures. A series of examples of static-caused explosions will be discussed. The concepts of explosion limits, the incendiveness of various discharge types and safe voltages are explained...

  16. Steam explosion studies review

    International Nuclear Information System (INIS)

    When a cold liquid is brought into contact with a molten material with a temperature significantly higher than the liquid boiling point, an explosive interaction due to sudden fragmentation of the melt and rapid evaporation of the liquid may take place. This phenomenon is referred to as a steam explosion or vapor explosion. Depending upon the amount of the melt and the liquid involved, the mechanical energy released during a vapor explosion can be large enough to cause serious destruction. In hypothetical severe accidents which involve fuel melt down, subsequent interactions between the molten fuel and coolant may cause steam explosion. This process has been studied by many investigators in an effort to assess the likelihood of containment failure which leads to large scale release of radioactive materials to the environment. In an effort to understand the phenomenology of steam explosion, extensive studies has been performed so far. The report presents both experimental and analytical studies on steam explosion. As for the experimental studies, both small scale tests which involve usually less than 20 g of high temperature melt and medium/large scale tests which more than 1 kg of melt is used are reviewed. For the modelling part of steam explosions, mechanistic modelling as well as thermodynamic modelling is reviewed. (author)

  17. Temperature programmed desorption of weakly bound adsorbates on Au(111)

    Science.gov (United States)

    Engelhart, Daniel P.; Wagner, Roman J. V.; Meling, Artur; Wodtke, Alec M.; Schäfer, Tim

    2016-08-01

    We have performed temperature programmed desorption (TPD) experiments to analyze the desorption kinetics of Ar, Kr, Xe, C2H2, SF6, N2, NO and CO on Au(111). We report desorption activation energies (Edes), which are an excellent proxy for the binding energies. The derived binding energies scale with the polarizability of the molecules, consistent with the conclusion that the surface-adsorbate bonds arise due to dispersion forces. The reported results serve as a benchmark for theories of dispersion force interactions of molecules at metal surfaces.

  18. A Window on Surface Explosions: Tartaric Acid on Cu(110)

    Energy Technology Data Exchange (ETDEWEB)

    Mhatre, B S; Pushkarev, V; Holsclaw, B; Lawton, T J; Sykes, E C. H.; Gellman, A J

    2013-04-18

    Autocatalytic reaction mechanisms are observed in a range of important chemical processes including catalysis, radical-mediated explosions, and biosynthesis. Because of their complexity, the microscopic details of autocatalytic reaction mechanisms have been difficult to study on surfaces and heterogeneous catalysts. Autocatalytic decomposition reactions of S,S- and R,R-tartaric acid (TA) adsorbed on Cu(110) offer molecular-level insight into aspects of these processes, which until now, were largely a matter of speculation. The decomposition of TA/Cu(110) is initiated by a slow, irreversible process that forms vacancies in the adsorbed TA layer, followed by a vacancy-mediated, explosive decomposition process that yields CO{sub 2} and small hydrocarbon products. Initiation of the explosive decomposition of TA/Cu(110) has been studied by measurement of the reaction kinetics, time-resolved low energy electron diffraction (LEED), and time-resolved scanning tunneling microscopy (STM). Initiation results in a decrease in the local coverage of TA and a concomitant increase in the areal vacancy concentration. Observations of explosive TA decomposition on the Cu(651)S surface suggest that initiation does not occur at structural defects in the surface, as has been suggested in the past. Once the vacancy concentration reaches a critical value, the explosive, autocatalytic decomposition step dominates the TA decomposition rate. The onset of the explosive decomposition of TA on Cu(110) is accompanied by the extraction of Cu atoms from the surface to form a (±6,7; {-+}2,1) overlayer that is readily observable using LEED and STM. The explosive decomposition step is second-order in vacancy concentration and accelerates with increasing extent of reaction.

  19. Protein purification using magnetic adsorbent particles

    DEFF Research Database (Denmark)

    Franzreb, M; Siemann-Herzberg, M.; Hobley, Timothy John;

    2006-01-01

    The application of functionalised magnetic adsorbent particles in combination with magnetic separation techniques has received considerable attention in recent years. The magnetically responsive nature of such adsorbent particles permits their selective manipulation and separation in the presence...

  20. Black Sprayable Molecular Adsorber Coating Project

    Data.gov (United States)

    National Aeronautics and Space Administration — This novel molecular adsorber coating would alleviate the size, weight, and complexity issues of traditional molecular adsorber puck.  A flexible tape version...

  1. Optically measured explosive impulse

    Science.gov (United States)

    Biss, Matthew M.; McNesby, Kevin L.

    2014-06-01

    An experimental technique is investigated to optically measure the explosive impulse produced by laboratory-scale spherical charges detonated in air. Explosive impulse has historically been calculated from temporal pressure measurements obtained via piezoelectric transducers. The presented technique instead combines schlieren flow visualization and high-speed digital imaging to optically measure explosive impulse. Prior to an explosive event, schlieren system calibration is performed using known light-ray refractions and resulting digital image intensities. Explosive charges are detonated in the test section of a schlieren system and imaged by a high-speed digital camera in pseudo-streak mode. Spatiotemporal schlieren intensity maps are converted using an Abel deconvolution, Rankine-Hugoniot jump equations, ideal gas law, triangular temperature decay profile, and Schardin's standard photometric technique to yield spatiotemporal pressure maps. Temporal integration of individual pixel pressure profiles over the positive pressure duration of the shock wave yields the explosive impulse generated for a given radial standoff. Calculated explosive impulses are shown to exhibit good agreement between optically derived values and pencil gage pressure transducers.

  2. Extra adsorption and adsorbate superlattice formation in metal-organic frameworks

    Science.gov (United States)

    Sung Cho, Hae; Deng, Hexiang; Miyasaka, Keiichi; Dong, Zhiyue; Cho, Minhyung; Neimark, Alexander V.; Ku Kang, Jeung; Yaghi, Omar M.; Terasaki, Osamu

    2015-11-01

    Metal-organic frameworks (MOFs) have a high internal surface area and widely tunable composition, which make them useful for applications involving adsorption, such as hydrogen, methane or carbon dioxide storage. The selectivity and uptake capacity of the adsorption process are determined by interactions involving the adsorbates and their porous host materials. But, although the interactions of adsorbate molecules with the internal MOF surface and also amongst themselves within individual pores have been extensively studied, adsorbate-adsorbate interactions across pore walls have not been explored. Here we show that local strain in the MOF, induced by pore filling, can give rise to collective and long-range adsorbate-adsorbate interactions and the formation of adsorbate superlattices that extend beyond an original MOF unit cell. Specifically, we use in situ small-angle X-ray scattering to track and map the distribution and ordering of adsorbate molecules in five members of the mesoporous MOF-74 series along entire adsorption-desorption isotherms. We find in all cases that the capillary condensation that fills the pores gives rise to the formation of ‘extra adsorption domains’—that is, domains spanning several neighbouring pores, which have a higher adsorbate density than non-domain pores. In the case of one MOF, IRMOF-74-V-hex, these domains form a superlattice structure that is difficult to reconcile with the prevailing view of pore-filling as a stochastic process. The visualization of the adsorption process provided by our data, with clear evidence for initial adsorbate aggregation in distinct domains and ordering before an even distribution is finally reached, should help to improve our understanding of this process and may thereby improve our ability to exploit it practically.

  3. Narrow-pore zeolites and zeolite-like adsorbents for CO2 separation

    OpenAIRE

    Cheung, Ocean

    2014-01-01

    A range of porous solid adsorbents were synthesised and their ability to separate and capture carbon dioxide (CO2) from gas mixtures was examined. CO2 separation from flue gas – a type of exhaust gas from fossil fuel combustion that consists of CO2 mixed with mainly nitrogen and biogas (consists of CO2 mixed with mainly methane) were explicitly considered. The selected adsorbents were chosen partly due to their narrow pore sizes. Narrow pores can differentiate gas molecules of different sizes...

  4. Research on honeycomb structure explosives and double sided explosive cladding

    International Nuclear Information System (INIS)

    Highlights: • Honeycomb structure explosives are used to ensure the quality of charge. • Double sided explosive cladding can clad two composite plates simultaneously. • The critical thickness of explosives decreased significantly. • The energy efficiency of explosives has been significantly improved. • Experiment results can be better predicted by calculation. - Abstract: In order to resolve the current issues about the backward method of charge and low energy efficiency of explosives, honeycomb structure explosives and double sided explosive cladding were used in the present study. Honeycomb structure explosives are used to ensure the quality of charge. Double sided explosive cladding can clad two composite plates simultaneously. Honeycomb structure explosives and double sided explosive cladding, which significantly reduce the critical thickness of stable detonation of explosives, are used to increase the energy efficiency of explosives and save the amount of explosives. Emulsion explosives with the thickness of 5 mm can be stable detonation. In this paper, the experiment of double sided explosive cladding for two groups of steel of No. 45 with the thickness of 2 mm to steel of Q235 with the thickness of 16 mm and two groups of stainless steel with the thickness of 3 mm to steel of Q235 with the thickness of 16 mm were successfully investigated. Without constraints, the critical diameter of emulsion explosives is 14–16 mm. Compared to the existing explosive cladding method, the consumption of explosives for steel of No. 45 to steel of Q235 and stainless steel to steel of Q235 are reduced by 83% and 77% in the case of cladding the same number of composite plates. The explosive cladding windows and collision velocity of flyer plate were calculated before experiment. It shows that the calculation prefigures exactly the explosive cladding for steel of No. 45 to steel of Q235 and stainless steel to steel of Q235

  5. Liquid explosives detection

    Science.gov (United States)

    Burnett, Lowell J.

    1994-03-01

    A Liquid Explosives Screening System capable of scanning unopened bottles for liquid explosives has been developed. The system can be operated to detect specific explosives directly, or to verify the labeled or bar-coded contents of the container. In this system nuclear magnetic resonance (NMR) is used to interrogate the liquid. NMR produces an extremely rich data set and many parameters of the NMR response can be determined simultaneously. As a result, multiple NMR signatures may be defined for any given set of liquids, and the signature complexity then selected according to the level of threat.

  6. Explosive Components Facility

    Data.gov (United States)

    Federal Laboratory Consortium — The 98,000 square foot Explosive Components Facility (ECF) is a state-of-the-art facility that provides a full-range of chemical, material, and performance analysis...

  7. Parametric Explosion Spectral Model

    Energy Technology Data Exchange (ETDEWEB)

    Ford, S R; Walter, W R

    2012-01-19

    Small underground nuclear explosions need to be confidently detected, identified, and characterized in regions of the world where they have never before occurred. We develop a parametric model of the nuclear explosion seismic source spectrum derived from regional phases that is compatible with earthquake-based geometrical spreading and attenuation. Earthquake spectra are fit with a generalized version of the Brune spectrum, which is a three-parameter model that describes the long-period level, corner-frequency, and spectral slope at high-frequencies. Explosion spectra can be fit with similar spectral models whose parameters are then correlated with near-source geology and containment conditions. We observe a correlation of high gas-porosity (low-strength) with increased spectral slope. The relationship between the parametric equations and the geologic and containment conditions will assist in our physical understanding of the nuclear explosion source.

  8. Intermittent Explosive Disorder

    Directory of Open Access Journals (Sweden)

    Lut Tamam

    2011-09-01

    Full Text Available Intermittent explosive disorder is an impulse control disorder characterized by the occurrence of discrete episodes of failure to resist aggressive impulses that result in violent assault or destruction of property. Though the prevalence intermittent explosive disorder has been reported to be relatively rare in frontier studies on the field, it is now common opinion that intermittent explosive disorder is far more common than previously thought especially in clinical psychiatry settings. Etiological studies displayed the role of both psychosocial factors like childhood traumas and biological factors like dysfunctional neurotransmitter systems and genetics. In differential diagnosis of the disorder, disorders involving agression as a symptom such as alcohol and drug intoxication, antisocial and borderline personality disorders, personality changes due to general medical conditions and behavioral disorder should be considered. A combination of pharmacological and psychotherapeutic approaches are suggested in the treatment of the disorder. This article briefly reviews the historical background, diagnostic criteria, epidemiology, etiology and treatment of intermittent explosive disorder.

  9. Modeling nuclear explosion

    Science.gov (United States)

    Redd, Jeremy; Panin, Alexander

    2012-10-01

    As a result of the Nuclear Test Ban Treaty, no nuclear explosion tests have been performed by the US since 1992. This appreciably limits valuable experimental data needed for improvement of existing weapons and development of new ones, as well as for use of nuclear devices in non-military applications (such as making underground oil reservoirs or compressed air energy storages). This in turn increases the value of numerical modeling of nuclear explosions and of their effects on the environment. We develop numerical codes simulating fission chain reactions in a supercritical U and Pu core and the dynamics of the subsequent expansion of generated hot plasma in order to better understand the impact of such explosions on their surroundings. The results of our simulations (of both above ground and underground explosions) of various energy yields are presented.

  10. Shock waves & explosions

    CERN Document Server

    Sachdev, PL

    2004-01-01

    Understanding the causes and effects of explosions is important to experts in a broad range of disciplines, including the military, industrial and environmental research, aeronautic engineering, and applied mathematics. Offering an introductory review of historic research, Shock Waves and Explosions brings analytic and computational methods to a wide audience in a clear and thorough way. Beginning with an overview of the research on combustion and gas dynamics in the 1970s and 1980s, the author brings you up to date by covering modeling techniques and asymptotic and perturbative methods and ending with a chapter on computational methods.Most of the book deals with the mathematical analysis of explosions, but computational results are also included wherever they are available. Historical perspectives are provided on the advent of nonlinear science, as well as on the mathematical study of the blast wave phenomenon, both when visualized as a point explosion and when simulated as the expansion of a high-pressure ...

  11. Chemical Explosion Database

    Science.gov (United States)

    Johansson, Peder; Brachet, Nicolas

    2010-05-01

    A database containing information on chemical explosions, recorded and located by the International Data Center (IDC) of the CTBTO, should be established in the IDC prior to entry into force of the CTBT. Nearly all of the large chemical explosions occur in connection with mining activity. As a first step towards the establishment of this database, a survey of presumed mining areas where sufficiently large explosions are conducted has been done. This is dominated by the large coal mining areas like the Powder River (U.S.), Kuznetsk (Russia), Bowen (Australia) and Ekibastuz (Kazakhstan) basins. There are also several other smaller mining areas, in e.g. Scandinavia, Poland, Kazakhstan and Australia, with large enough explosions for detection. Events in the Reviewed Event Bulletin (REB) of the IDC that are located in or close to these mining areas, and which therefore are candidates for inclusion in the database, have been investigated. Comparison with a database of infrasound events has been done as many mining blasts generate strong infrasound signals and therefore also are included in the infrasound database. Currently there are 66 such REB events in 18 mining areas in the infrasound database. On a yearly basis several hundreds of events in mining areas have been recorded and included in the REB. Establishment of the database of chemical explosions requires confirmation and ground truth information from the States Parties regarding these events. For an explosion reported in the REB, the appropriate authority in whose country the explosion occurred is encouraged, on a voluntary basis, to seek out information on the explosion and communicate this information to the IDC.

  12. Modelling of gas explosions

    OpenAIRE

    Vågsæther, Knut

    2010-01-01

    The content of this thesis is a study of gas explosions in complex geometries and presentation and validation of a method for simulating flame acceleration and deflagration to detonation transition. The thesis includes a description of the mechanisms of flame acceleration and DDT that need to be modeled when simulating all stages of gas explosions. These mechanisms are flame acceleration due to instabilities that occur in fluid flow and reactive systems, shock propagation, deflagration to det...

  13. Distribution of metal and adsorbed guest species in zeolites

    International Nuclear Information System (INIS)

    Because of their high internal surface areas and molecular-size cavity dimensions, zeolites are used widely as catalysts, shape- selective supports, or adsorbents in a variety of important chemical processes. For metal-catalyzed reactions, active metal species must be dispersed to sites within the zeolite pores that are accessible to diffusing reactant molecules. The distribution of the metal, together with transport and adsorption of reactant molecules in zeolite powders, are crucial to ultimate catalyst performance. The nature of the metal or adsorbed guest distribution is known, however, to be dramatically dependent upon preparatory conditions. Our objective is to understand, at the molecular level, how preparatory treatments influence the distribution of guest species in zeolites, in order that macroscopic adsorption and reaction properties of these materials may be better understood. The sensitivity of xenon to its adsorption environment makes 129Xe NMR spectroscopy an important diagnostic probe of metal clustering and adsorbate distribution processes in zeolites. The utility of 129Xe NMR depends on the mobility of the xenon atoms within the zeolite-guest system, together with the length scale of the sample heterogeneity being studied. In large pore zeolites containing dispersed guest species, such as Pt--NaY, 129Xe NMR is insensitive to fine structural details at room temperature

  14. Distribution of metal and adsorbed guest species in zeolites

    Energy Technology Data Exchange (ETDEWEB)

    Chmelka, B.F.

    1989-12-01

    Because of their high internal surface areas and molecular-size cavity dimensions, zeolites are used widely as catalysts, shape- selective supports, or adsorbents in a variety of important chemical processes. For metal-catalyzed reactions, active metal species must be dispersed to sites within the zeolite pores that are accessible to diffusing reactant molecules. The distribution of the metal, together with transport and adsorption of reactant molecules in zeolite powders, are crucial to ultimate catalyst performance. The nature of the metal or adsorbed guest distribution is known, however, to be dramatically dependent upon preparatory conditions. Our objective is to understand, at the molecular level, how preparatory treatments influence the distribution of guest species in zeolites, in order that macroscopic adsorption and reaction properties of these materials may be better understood. The sensitivity of xenon to its adsorption environment makes {sup 129}Xe NMR spectroscopy an important diagnostic probe of metal clustering and adsorbate distribution processes in zeolites. The utility of {sup 129}Xe NMR depends on the mobility of the xenon atoms within the zeolite-guest system, together with the length scale of the sample heterogeneity being studied. In large pore zeolites containing dispersed guest species, such as Pt--NaY, {sup 129}Xe NMR is insensitive to fine structural details at room temperature.

  15. Atomic-Scale Control of Electron Transport through Single Molecules

    DEFF Research Database (Denmark)

    Wang, Y. F.; Kroger, J.; Berndt, R.;

    2010-01-01

    Tin-phthalocyanine molecules adsorbed on Ag(111) were contacted with the tip of a cryogenic scanning tunneling microscope. Orders-of-magnitude variations of the single-molecule junction conductance were achieved by controllably dehydrogenating the molecule and by modifying the atomic structure of...

  16. Direct Measurement of Adsorbed Gas Redistribution in Metal–Organic Frameworks

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Ying-Pin [Texas A & M Univ., College Station, TX (United States); Liu, Yangyang [Texas A & M Univ., College Station, TX (United States); Liu, Dahuan [Texas A & M Univ., College Station, TX (United States); Beijing Univ. of Chemical Technology (China); Bosch, Mathieu [Texas A & M Univ., College Station, TX (United States); Zhou, Hong-Cai [Texas A & M Univ., College Station, TX (United States)

    2015-03-04

    Knowledge about the interactions between gas molecules and adsorption sites is essential to customize metal-organic frameworks (MOFs) as adsorbents. The dynamic interactions occurring during adsorption/desorption working cycles with several states are especially complicated. Even so, the gas dynamics based upon experimental observations and the distribution of guest molecules under various conditions in MOFs have not been extensively studied yet. In this work, a direct time-resolved diffraction structure envelope (TRDSE) method using sequential measurements by in situ synchrotron powder X-ray diffraction has been developed to monitor several gas dynamic processes taking place in MOFs: infusion, desorption, and gas redistribution upon temperature change. The electron density maps indicate that gas molecules prefer to redistribute over heterogeneous types of sites rather than to exclusively occupy the primary binding sites. We found that the gas molecules are entropically driven from open metal sites to larger neighboring spaces during the gas infusion period, matching the localized-to-mobile mechanism. In addition, the partitioning ratio of molecules adsorbed at each site varies with different temperatures, as opposed to an invariant distribution mode. Equally important, the gas adsorption in MOFs is intensely influenced by the gas–gas interactions, which might induce more molecules to be accommodated in an orderly compact arrangement. This sequential TRDSE method is generally applicable to most crystalline adsorbents, yielding information on distribution ratios of adsorbates at each type of site.

  17. Molecular origins of friction. The force on adsorbed layers

    Energy Technology Data Exchange (ETDEWEB)

    Cieplak, M.; Smith, E.D.; Robbins, M.O. [Johns Hopkins Univ, Baltimore, MD (United States)

    1994-08-01

    Simulations and perturbation theory are used to study the molecular origins of an ideal model system, a layer of adsorbed molecules sliding over a substrate. These calculations reproduce several surprising features of experimental results. In most cases, the frictional force on a solid monolayer has a different form from that observed between macroscopic solids. No threshold force or static friction is needed to initiate sliding; instead, the velocity is proportional to the force. As in experiments, incommensurate solid layers actually slide more readily than fluid layers. A comparison of experiment, simulation, and analytic results shows that dissipation arises from anharmonic coupling between phonon modes and substrate-induced deformations in the adsorbate. 19 refs.

  18. Peaceful nuclear explosions

    International Nuclear Information System (INIS)

    This paper reports on studies of the results of U.S. programs for the application of peaceful nuclear explosions which make it clear that they are not particularly attractive to the United States at this time, and that there is no significant indication that they will have commercial utilization by 1990. Although one must make allowances for different situations in other countries, there do not appear to be any obvious technical or economic reasons why this somewhat negative conclusion should not apply to virtually all other nations as well. This does not constitute an argument against R and D on possible peaceful uses, given the many technical unknowns and economic uncertainties. It does, however, strongly suggest that if continued testing of peaceful nuclear explosions represents a substantial interference to desirable arms control or disarmament objectives, the potential benefits from peaceful nuclear explosions would not appear to be sufficient to permit their testing to stand in the way. Specifically, it is hard to see why concern about peaceful nuclear explosions should interfere with negotiations toward a comprehensive test ban treaty. At the very minimum, a 10-year world moratorium on testing or use of peaceful nuclear explosions would seem to be a modest price to pay for the significant progress toward arms control and detente which a comprehensive test ban treaty could represent

  19. R-22 vapor explosions

    International Nuclear Information System (INIS)

    Previous experimental and theoretical studies of R-22 vapor explosions are reviewed. Results from two experimental investigations of vapor explosions in a medium scale R-22/water system are reported. Measurements following the drop of an unrestrained mass of R-22 into a water tank demonstrated the existence of two types of interaction behavior. Release of a constrained mass of R-22 beneath the surface of a water tank improved the visual resolution of the system thus allowing identification of two interaction mechansims: at low water temperatures, R-22/water contact would produce immediate violent boiling; at high water temperatures a vapor film formed around its R-22 as it was released, explosions were generated by a surface wave which initiated at a single location and propagated along the vapor film as a shock wave. A new vapor explosion model is proposed, it suggests explosions are the result of a sequence of three independent steps: an initial mixing phase, a trigger and growth phase, and a mature phase where a propagating shock wave accelerates the two liquids into a collapsing vapor layer causing a high velocity impact which finely fragments and intermixes the two liquids

  20. Dynamics of copper-phthalocyanine molecules on Au/Ge(001)

    NARCIS (Netherlands)

    Sotthewes, K.; Heimbuch, R.U.; Zandvliet, H.J.W.

    2015-01-01

    Spatially resolved current-time scanning tunneling spectroscopy combined with current-distance spectroscopy has been used to characterize the dynamic behavior of copper-phthalocyanine (CuPc) molecules adsorbed on a Au-modified Ge(001) surface. The analyzed CuPc molecules are adsorbed in a “molecular

  1. Excitation energy migration in yellow fluorescent protein (citrine) layers adsorbed on modified gold surfaces

    Science.gov (United States)

    Yusoff, Hanis Mohd; Rzeźnicka, Izabela I.; Hoshi, Hirotaka; Kajimoto, Shinji; Horimoto, Noriko Nishizawa; Sogawa, Kazuhiro; Fukumura, Hiroshi

    2013-09-01

    The nature of functional proteins adsorbed on solid surfaces is interesting from the perspective of developing of bioelectronics and biomaterials. Here we present evidence that citrine (one of yellow fluorescent protein variants) adsorbed on modified gold surfaces would not undergo denaturation and energy transfer among the adsorbed citrine molecules would occur. Gold substrates were chemically modified with 3-mercaptopropionic acid and tert-butyl mercaptan for the preparation of hydrophilic and hydrophobic surfaces, respectively. A pure solution of citrine was dropped and dried on the modified gold substrates and their surface morphology was studied with scanning tunnelling microscopy (STM). The obtained STM images showed multilayers of citrine adsorbed on the modified surfaces. On hydrophobic surfaces, citrine was adsorbed more randomly, formed various non-uniform aggregates, while on hydrophilic surfaces, citrine appeared more aligned and isolated uniform protein clusters were observed. Fluorescence lifetime and anisotropy decay of these dried citrine layers were also measured using the time correlated single photon counting method. Fluorescence anisotropy of citrine on the hydrophobic surface decayed faster than citrine on the hydrophilic surface. From these results we concluded that fluorescence energy migration occurred faster among citrine molecules which were randomly adsorbed on the hydrophobic surface to compare with the hydrophilic surface.

  2. Dissolved Air Flotation of arsenic adsorbent particles

    OpenAIRE

    Santander, M.; Valderrama, L.

    2015-01-01

    The removal of arsenic from synthetic effluent was studied using the adsorbent particle flotation technique (APF) and dissolved air flotation (DAF). A sample of an iron mineral was used as adsorbent particles of arsenic, ferric chloride as coagulant, cationic polyacrylamide (NALCO 9808) as flocculants, and sodium oleate as collector. Adsorption studies to determine the pH influence, contact time, and adsorbent particles concentration on the adsorption of arsenic were carried out along with fl...

  3. A novel fiber-based adsorbent technology

    Energy Technology Data Exchange (ETDEWEB)

    Reynolds, T.A. [Chemica Technologies, Inc., Bend, OR (United States)

    1997-10-01

    In this Phase I Small Business Innovation Research program, Chemica Technologies, Inc. is developing an economical, robust, fiber-based adsorbent technology for removal of heavy metals from contaminated water. The key innovation is the development of regenerable adsorbent fibers and adsorbent fiber cloths that have high capacity and selectivity for heavy metals and are chemically robust. The process has the potential for widespread use at DOE facilities, mining operations, and the chemical process industry.

  4. Polar molecule dominated electrorheological effect

    Institute of Scientific and Technical Information of China (English)

    Lu Kun-Quan; Shen Rong; Wang Xue-Zhao; Sun Gang; Wen Wei-Jia; Liu Ji-Xing

    2006-01-01

    The yield stress of our newly developed electrorheological (ER) fluids consisting of dielectric nano-particles suspended in silicone oil reaches hundreds of kPa, which is orders of magnitude higher than that of conventional ones. We found that the polar molecules adsorbed on the particles play a decisive role in such new ER fluids. To explain this polar molecule dominated ER (PM-ER) effect a model is proposed based on the interaction of polar molecule-charge between the particles, where the local electric field is significantly enhanced and results in the polar molecules aligning in the direction of the electric field. The model can well explain the giant ER effect and a near-linear dependence of the yield stress on the electric field. The main effective factors for achieving high-performance PM-ER fluids are discussed. The PM-ER fluids with the yield stress higher than one MPa can be expected.

  5. 78 FR 64246 - Commerce in Explosives; List of Explosives Materials

    Science.gov (United States)

    2013-10-28

    ... supersedes the List of Explosives Materials dated September 20, 2012 (Docket No. ATF 47N, 77 FR 58410.... Tetrazene [tetracene, tetrazine, 1(5-tetrazolyl)-4-guanyl tetrazene hydrate]. Tetrazole explosives....

  6. Molecular adsorbates as probes of the local properties of doped graphene

    Science.gov (United States)

    Pham, Van Dong; Joucken, Frédéric; Repain, Vincent; Chacon, Cyril; Bellec, Amandine; Girard, Yann; Rousset, Sylvie; Sporken, Robert; Santos, Maria Cristina dos; Lagoute, Jérôme

    2016-01-01

    Graphene-based sensors are among the most promising of graphene’s applications. The ability to signal the presence of molecular species adsorbed on this atomically thin substrate has been explored from electric measurements to light scattering. Here we show that the adsorbed molecules can be used to sense graphene properties. The interaction of porphyrin molecules with nitrogen-doped graphene has been investigated using scanning tunneling microscopy and ab initio calculations. Molecular manipulation was used to reveal the surface below the adsorbed molecules allowing to achieve an atomic-scale measure of the interaction of molecules with doped graphene. The adsorbate’s frontier electronic states are downshifted in energy as the molecule approaches the doping site, with largest effect when the molecule sits over the nitrogen dopant. Theoretical calculations showed that, due to graphene’s high polarizability, the adsorption of porphyrin induces a charge rearrangement on the substrate similar to the image charges on a metal. This charge polarization is enhanced around nitrogen site, leading to an increased interaction of molecules with their image charges on graphene. Consequently, the molecular states are stabilized and shift to lower energies. These findings reveal the local variation of polarizability induced by nitrogen dopant opening new routes towards the electronic tuning of graphene. PMID:27097555

  7. Recovery of Th(IV) from aqueous solution by reassembled collagen-tannin fiber adsorbent

    International Nuclear Information System (INIS)

    A novel adsorbent, collagen immobilized tannin adsorbent (CITA), was prepared and its adsorption behaviors to Th(IV) were investigated. CITA was n fibrous state due to the reassembly of collagen molecules by the inducement of tannin. This adsorbent loaded a greater amount of tannin and exhibited higher adsorption capacity to Th(IV) than the tannin immobilized adsorbent prepared from collagen fiber. The adsorption of CITA to Th(IV) is mainly attributed to surface complexation, which is a pH- rather than an ionic strength-dependent process. The adsorption kinetics and isotherms were described by pseudo-second-order rate model and Freundlich equation, respectively. Column adsorption studies indicated that CITA is available for effectively recovering Th(IV) from aqueous solution. (author)

  8. Magnetic susceptibility of oxygen adsorbed on the surface of spherical and fibrous activated carbon.

    Directory of Open Access Journals (Sweden)

    Kiyoshi Kawamura

    2009-02-01

    Full Text Available The magnetic susceptibilities of oxygen adsorbed on the surface of bead-shaped activated carbon and activated carbon fibers were evaluated as a function of temperature between 4.2 K and 300 K, and found to exhibit a sharp peak at around 50 K. This implies that the adsorbed oxygen molecules form an antiferromagnetic state. The relation between the susceptibility and the adsorbed mass suggest that the thickness of the adsorbed oxygen is thin enough to consider a two-dimensional structure for bead–shaped activated carbon and carbon fibers across the fiber axis but thick enough to regard it as three-dimensional along the fiber axis. The result is discussed with reference to the study on one-dimensional oxygen array.

  9. Filter-adsorber aging assessment

    International Nuclear Information System (INIS)

    An aging assessment of high-efficiency particulate (HEPA) air filters and activated carbon gas adsorption units was performed by the Pacific Northwest Laboratory as part of the U.S. Nuclear Regulatory Commission's (USNRC) Nuclear Plant Aging Research (NPAR) Program. This evaluation of the general process in which characteristics of these two components gradually change with time or use included the compilation of information concerning failure experience, stressors, aging mechanisms and effects, and inspection, surveillance, and monitoring methods (ISMM). Stressors, the agents or stimuli that can produce aging degradation, include heat, radiation, volatile contaminants, and even normal concentrations of aerosol particles and gasses. In an experimental evaluation of degradation in terms of the tensile breaking strength of aged filter media specimens, over forty percent of the samples did not meet specifications for new material. Chemical and physical reactions can gradually embrittle sealants and gaskets as well as filter media. Mechanisms that can lead to impaired adsorber performance are associated with the loss of potentially available active sites as a result of the exposure of the carbon to airborne moisture or volatile organic compounds. Inspection, surveillance, and monitoring methods have been established to observe filter pressure drop buildup, check HEPA filters and adsorbers for bypass, and determine the retention effectiveness of aged carbon. These evaluations of installed filters do not reveal degradation in terms of reduced media strength but that under normal conditions aged media can continue to effectively retain particles. However, this degradation may be important when considering the likelihood of moisture, steam, and higher particle loadings during severe accidents and the fact it is probable that the filters have been in use for an extended period

  10. Structure of adsorbed monolayers. The surface chemical bond

    International Nuclear Information System (INIS)

    This paper attempts to provide a summary of what has been learned about the structure of adsorbed monolayers and about the surface chemical bond from molecular surface science. While the surface chemical bond is less well understood than bonding of molecules in the gas phase or in the solid state, our knowledge of its properties is rapidly accumulating. The information obtained also has great impact on many surface science based technologies, including heterogeneous catalysis and electronic devices. It is hoped that much of the information obtained from studies at solid-gas interfaces can be correlated with molecular behavior at solid-liquid interfaces. 31 references, 42 figures, 1 table

  11. Amine-pillared Nanosheet Adsorbents for CO2 Capture Applications

    Science.gov (United States)

    Jiang, Hui

    Amine-functionalized solid adsorbents have gained attention within the last decade for their application in carbon dioxide capture, due to their many advantages such as low energy cost for regeneration, tunable structure, elimination of corrosion problems, and additional advantages. However, one of the challenges facing this technology is to accomplish both high CO 2 capture capacity along with high CO2 diffusion rates concurrently. Current amine-based solid sorbents such as porous materials similar to SBA-15 have large pores diffusion entering molecules; however, the pores become clogged upon amine inclusion. To meet this challenge, our group's solution involves the creation of a new type of material which we are calling-amino-pillared nanosheet (APN) adsorbents which are generated from layered nanosheet precursors. These materials are being proposed because of their unique lamellar structure which exhibits ability to be modified by organic or inorganic pillars through consecutive swelling and pillaring steps to form large mesoporous interlayer spaces. After the expansion of the layer space through swelling and pillaring, the large pore space can be functionalized with amine groups. This selective functionalization is possible by the choice of amine group introduced. Our choice, large amine molecules, do not access the micropore within each layer; however, either physically or chemically immobilized onto the surface of the mesoporous interlayer space between each layer. The final goal of the research is to investigate the ability to prepare APN adsorbents from a model nanoporous layered materials including nanosheets precursor material MCM-22(P) and nanoporous layered silicate material AMH-3. MCM-22(P) contains 2-dimensional porous channels, 6 membered rings (MB) openings perpendicular to the layers and 10 MB channels in the plane of the layers. However, the transport limiting openings (6 MB) to the layers is smaller than CO2 gas molecules. In contrast, AMH-3 has

  12. Portable raman explosives detection

    Energy Technology Data Exchange (ETDEWEB)

    Moore, David Steven [Los Alamos National Laboratory; Scharff, Robert J [Los Alamos National Laboratory

    2008-01-01

    Recent advances in portable Raman instruments have dramatically increased their application to emergency response and forensics, as well as homeland defense. This paper reviews the relevant attributes and disadvantages of portable Raman spectroscopy, both essentially and instrumentally, to the task of explosives detection in the field.

  13. Propagation in thermal explosions

    International Nuclear Information System (INIS)

    In a number a small scale experiments the propagation phenomena in thermal explosions caused by contact of a molten metal with water were studied. To investigate the rapid vapor-blanket collapse a small amount of molten tin (800 deg C) was poured on to a crucible under water at decreased pressure. After pressurization to 1 bar the pressure rise in the vessel was measured and the occurring events were observed by cinephotography (8000ps-1). The experiment showed that explosion propagation by blanket collapse is energetically possible. Similar experiments were performed with a larger interacting surface in a through shaped and in a think tank shaped arrangement, which demonstrated that propagation actually occured; the propagation velocity could be estimated to about 5-103cm s-1. The findings favour the interpretation that the explosion is driven by fragmentation rather than by super heat. Fragmentation or mixing can occur through self-driven collapse and possibly by penetration of coolant jets formed by the collapse in the blanket. In a continuously propagation explosion, Taylor and Kelvin-Helmholtz instabilities may take part in the mixing process

  14. Organic adsorbates on metal surfaces. PTCDA and NTCDA on AG(110)

    Energy Technology Data Exchange (ETDEWEB)

    Abbasi, Afshin

    2010-02-22

    Polyaromatic molecules functionalized with carboxylic groups have served as model systems for the growth of organic semiconducting films on a large variety of substrates. Most non-reactive substrates allow for a growth mode compatible with the bulk phase of the molecular crystal with two molecules in the unit cell, but some more reactive substrates including Ag(111) and Ag(110) can induce substantial changes in the first monolayer (ML). In the specific case of Ag(110), the adsorbate unit cell of both NTCDA and PTCDA resembles a brickwall structure, with a single molecule in the unit cell. From this finding, it can be concluded that the adsorbate-substrate interaction is stronger than typical inter-molecular binding energies in the respective bulk phases. In the present work, the interactions between small Ag(110) clusters and a single NTCDA or PTCDA molecule are investigated with different ab initio techniques. Four major ingredients contribute to the binding between adsorbate and substrate: Directional bonds between Ag atoms in the topmost layer and the oxygen atoms of the molecule, Pauli repulsion between filled orbitals of molecule and substrate, an attractive van-der-Waals interaction, and a negative net charge on the molecule inducing positive image charges in the substrate, resulting therefore in an attractive Coulomb interaction between these opposite charges. As both Hartree-Fock theory and density functional theory with typical gradient-corrected density functional do not contain any long range correlation energy required for dispersion interactions, we compare these approaches with the fastest numerical technique where the leading term of the van-der-Waals interaction is included, i.e. second order Moeller-Plesset theory (MP2). Both Hartree-Fock and density functional theory result in bended optimized geometries where the adsorbate is interacting mainly via the oxygen atoms, with the core of the molecule repelled from the substrate. Only at the MP2 level

  15. Complete braided adsorbent for marine testing to demonstrate 3g-U/kg-adsorbent

    Energy Technology Data Exchange (ETDEWEB)

    Janke, Chris [ORNL; Yatsandra, Oyola [ORNL; Mayes, Richard [ORNL; none,; Gill, Gary [PNNL; Li-Jung, Kuo [PNNL; Wood, Jordana [PNNL; Sadananda, Das [ORNL

    2014-04-30

    ORNL has manufactured four braided adsorbents that successfully demonstrated uranium adsorption capacities ranging from 3.0-3.6 g-U/kg-adsorbent in marine testing at PNNL. Four new braided and leno woven fabric adsorbents have also been prepared by ORNL and are currently undergoing marine testing at PNNL.

  16. Photoisomerisable molecules

    OpenAIRE

    Peris Fajarnes, Eduardo Víctor; Mata Martínez, José Antonio; Márquez Linares, Francisco Manuel; Sabater Picot, María José

    2005-01-01

    [EN] The invention relates to a molecule comprising at least one carbon-carbon double bond which is substituted by at least one cyclopentadienyl-metal-cyclopentadienyl complex, having the cis/trans isomerisation property, in a reversible manner in response to the absorption of light. Preferably, the rest of the molecule comprises a dendrimer of any generation, advantageously of the polypropylenimine octaamine type. The inventive molecule can be used as a molecular switch and in various differ...

  17. Photoinduced surface dynamics of CO adsorbed on a platinum electrode.

    Science.gov (United States)

    Noguchi, Hidenori; Okada, Tsubasa; Uosaki, Kohei

    2006-08-10

    The surface dynamics of adsorbed CO molecules formed by dissociative adsorption of HCHO at a polycrystalline Pt electrode/electrolyte solution interface was studied by picosecond time-resolved sum-frequency generation (TR-SFG) spectroscopy. A SFG peak at 2050-2060 cm(-1) was observed at the Pt electrode in HClO(4) solution containing HCHO at 0-300 mV (vs Ag/AgCl), indicating the formation of adsorbed CO at an atop site of the Pt surface as a result of dissociative adsorption of HCHO. The peak position varied with potential by approximately 33 cm(-1)/V, as previously found in an infrared reflection absorption spectroscopy (IRAS) study. Irradiation of an intense picosecond visible pulse (25 ps, 532 nm) caused an instant intensity decrease and broadening of the CO peak accompanied by the emergence of a new broad peak at approximately 1980 cm(-1) within the time resolution of the system. These results suggest a decrease and increase in the populations of CO adsorbed on atop and bridge sites, respectively, upon visible pump pulse irradiation. PMID:16884215

  18. Adsorption of small gas molecules on B36 nanocluster

    Indian Academy of Sciences (India)

    Younes Valadbeigi; Hossein Farrokhpour; Mahmoud Tabrizchi

    2015-11-01

    Adsorption of CO, N2, H2O, O2, H2 and NO molecules on B36 cluster was studied using density functional theory (DFT) with B3LYP functional and 6-311+G(d,p) basis set. Energies, enthalpies and Gibbs free energies of the adsorption processes were calculated. The thermodynamic data showed that the B36 cluster is a good adsorbent only for CO, O2 and NO molecules. The calculated energies of adsorption of N2, H2 O and H2 on the B36 cluster were positive values. CO molecule is adsorbed via the carbon atom more effectively, while the nitrogen atom of NO is adsorbed better than the oxygen atom. Also, when NO and O2 are adsorbed synchronously via both atoms, they dissociate. The edge boron atoms of the B36 cluster showed more reactivity than the inner atoms.

  19. Making More-Complex Molecules Using Superthermal Atom/Molecule Collisions

    Science.gov (United States)

    Shortt, Brian; Chutjian, Ara; Orient, Otto

    2008-01-01

    A method of making more-complex molecules from simpler ones has emerged as a by-product of an experimental study in outer-space atom/surface collision physics. The subject of the study was the formation of CO2 molecules as a result of impingement of O atoms at controlled kinetic energies upon cold surfaces onto which CO molecules had been adsorbed. In this study, the O/CO system served as a laboratory model, not only for the formation of CO2 but also for the formation of other compounds through impingement of rapidly moving atoms upon molecules adsorbed on such cold interstellar surfaces as those of dust grains or comets. By contributing to the formation of increasingly complex molecules, including organic ones, this study and related other studies may eventually contribute to understanding of the origins of life.

  20. A study of surface enhanced Raman scattering for furfural adsorbed on silver surface

    Science.gov (United States)

    Jia, Ting-jian; Li, Peng-wei; Shang, Zhi-guo; Zhang, Ling; He, Ting-chao; Mo, Yu-jun

    2008-02-01

    The normal Raman spectrum (NRS) and the surface enhanced Raman scattering (SERS) spectrum of furfural in silver colloid were recorded and analyzed in this paper. The assignment of these bands to furfural molecules was performed by density functional theory (DFT) calculation. The data of the SERS by comparing with the one of NRS show that furfural molecules are adsorbed on the silver surface via the nonbonding electrons of the carbonyl oxygen.

  1. NOx adsorber and method of regenerating same

    Science.gov (United States)

    Endicott, Dennis L.; Verkiel, Maarten; Driscoll, James J.

    2007-01-30

    New technologies, such as NOx adsorber catalytic converters, are being used to meet increasingly stringent regulations on undesirable emissions, including NOx emissions. NOx adsorbers must be periodically regenerated, which requires an increased fuel consumption. The present disclosure includes a method of regenerating a NOx adsorber within a NOx adsorber catalytic converter. At least one sensor positioned downstream from the NOx adsorber senses, in the downstream exhaust, at least one of NOx, nitrous oxide and ammonia concentrations a plurality of times during a regeneration phase. The sensor is in communication with an electronic control module that includes a regeneration monitoring algorithm operable to end the regeneration phase when a time rate of change of the at least one of NOx, nitrous oxide and ammonia concentrations is after an expected plateau region begins.

  2. Electromagnetic pulse from nuclear explosions

    International Nuclear Information System (INIS)

    The effect of the electromagnetic pulse (EMP) accompanying a nuclear explosion on electronic equipment is presented largely in the form of examples of damage to equipment during nuclear test explosions. The range of such effects is related to the height above the ground at which the explosion takes place. Electric fields and currents generated by EMP in a number of tests, as measured or estimated at various distances are cited. Underground explosions only give EMP over short distances, less than 30 km, while the EMP from conventional explosions is weak and has no significance for electronic equipment. (JIW)

  3. Inorganic chemically active adsorbents (ICAAs)

    Energy Technology Data Exchange (ETDEWEB)

    Ally, M.R. [Oak Ridge National Lab., TN (United States); Tavlarides, L.

    1997-10-01

    Oak Ridge National Laboratory (ORNL) researchers are developing a technology that combines metal chelation extraction technology and synthesis chemistry. They begin with a ceramic substrate such as alumina, titanium oxide or silica gel because they provide high surface area, high mechanical strength, and radiolytic stability. One preparation method involves silylation to hydrophobize the surface, followed by chemisorption of a suitable chelation agent using vapor deposition. Another route attaches newly designed chelating agents through covalent bonding by the use of coupling agents. These approaches provide stable and selective, inorganic chemically active adsorbents (ICAAs) tailored for removal of metals. The technology has the following advantages over ion exchange: (1) higher mechanical strength, (2) higher resistance to radiation fields, (3) higher selectivity for the desired metal ion, (4) no cation exchange, (5) reduced or no interference from accompanying anions, (6) faster kinetics, and (7) easy and selective regeneration. Target waste streams include metal-containing groundwater/process wastewater at ORNL`s Y-12 Plant (multiple metals), Savannah River Site (SRS), Rocky Flats (multiple metals), and Hanford; aqueous mixed wastes at Idaho National Engineering Laboratory (INEL); and scrubber water generated at SRS and INEL. Focus Areas that will benefit from this research include Mixed Waste, and Subsurface Contaminants.

  4. Explosive bulk charge

    Science.gov (United States)

    Miller, Jacob Lee

    2015-04-21

    An explosive bulk charge, including: a first contact surface configured to be selectively disposed substantially adjacent to a structure or material; a second end surface configured to selectively receive a detonator; and a curvilinear side surface joining the first contact surface and the second end surface. The first contact surface, the second end surface, and the curvilinear side surface form a bi-truncated hemispherical structure. The first contact surface, the second end surface, and the curvilinear side surface are formed from an explosive material. Optionally, the first contact surface and the second end surface each have a substantially circular shape. Optionally, the first contact surface and the second end surface consist of planar structures that are aligned substantially parallel or slightly tilted with respect to one another. The curvilinear side surface has one of a smooth curved geometry, an elliptical geometry, and a parabolic geometry.

  5. Doping of graphene by adsorption of polar molecules at oxidized zigzag edges

    CERN Document Server

    Berashevich, Julia

    2009-01-01

    We have theoretically investigated the electronic and magnetic properties of graphene whose zigzag edges are oxidized. The alteration of these properties by adsorption of $\\mathrm{H_{2}O}$ and $\\mathrm{NH_3}$ molecules have been considered. It was found that the adsorbed molecules form a cluster along the oxidized zigzag edges of graphene due to interaction with the electro-negative oxygen. Graphene tends to donate a charge to the adsorbates through the oxygen atoms and the efficiency of donation depends on the intermolecular distance and on the location of the adsorbed molecules relative to the plane of graphene. It was found that by appropriate selection of the adsorbates, a controllable and gradual growth of $p$-doping in graphene with a variety of adsorbed molecules can be achieved

  6. Phytoremediation of explosives

    Czech Academy of Sciences Publication Activity Database

    Vaněk, Tomáš; Podlipná, Radka; Hebner, A.; Vavříková, Zuzana; Gerth, A.; Thomas, H.; Smrček, S.

    Krakow : -, 2005, s. 55. [Advanced Research Workshop. Viable methods of soil and water pollution monitoring, protection and remediation: development and use. Krakow (PL), 26.06.2005-01.07.2005] R&D Projects: GA MŠk(CZ) 1P05OC042; GA MŠk(CZ) ME 493 Institutional research plan: CEZ:AV0Z40550506 Keywords : explosives * TNT * phytoremediation Subject RIV: DK - Soil Contamination ; De-contamination incl. Pesticides

  7. High explosive compound

    Science.gov (United States)

    Crawford, Theodore C.

    1976-01-01

    1. A low detonation velocity explosive consisting essentially of a particulate mixture of ortho-boric acid and trinitrotoluene, said mixture containing from about 25 percent to about 65 percent by weight of ortho-boric acid, said ortho-boric acid comprised of from 60 percent to 90 percent of spherical particles having a mean particle size of about 275 microns and 10 percent to 40 percent of spherical particles having a particle size less than about 44 microns.

  8. Explosions in November

    OpenAIRE

    Steinitz, Richard

    2011-01-01

    Explosions in November tells the story of one of Europe’s leading cultural institutions, Huddersfield Contemporary Music Festival (hcmf), through the eyes of its founder and former artistic director, Professor Richard Steinitz. From its modest beginnings in 1978, when winter fog nearly sabotaged the inaugural programme, to today’s internationally renowned event, hcmf has been a pioneering champion of the best in contemporary music. Commissioning new work, reappraising existing legacies an...

  9. Phytoremediation of explosives

    Czech Academy of Sciences Publication Activity Database

    Vaněk, Tomáš; Nepovím, Aleš; Hebner, A.; Soudek, Petr; Gerth, A.; Thomas, H.; Smrček, S.

    Pisa: CNR Research Campus, 2005, s. 137. [Phytotechnologies to promote sustainable land use and improve food safety . Scientific Workshop and Management Committee Meeting /1./. Pisa (IT), 14.06.2005-16.06.2005] R&D Projects: GA MŠk(CZ) 1P05OC042; GA MŠk(CZ) ME 493 Institutional research plan: CEZ:AV0Z40550506 Keywords : phytoremediation * explosives Subject RIV: DK - Soil Contamination ; De-contamination incl. Pesticides

  10. Explosives signatures and analysis

    Science.gov (United States)

    Fountain, Augustus Way, III; Oyler, Jonathan M.; Ostazeski, Stanley A.

    2008-04-01

    The challenge of sampling explosive materials for various high threat military and civilian operational scenarios requires the community to identify and exploit other chemical compounds within the mixtures that may be available to support stand-off detection techniques. While limited surface and vapor phase characterization of IEDs exist, they are insufficient to guide the future development and evaluation of field deployable explosives detection (proximity and standoff) capabilities. ECBC has conducted a limited investigation of three artillery ammunition types to determine what chemical vapors, if any, are available for sensing; the relative composition of the vapors which includes the more volatile compounds in munitions, i.e., plastersizers and binders; and the sensitivity needed detect these vapors at stand-off. Also in partnership with MIT-Lincoln Laboratory, we performed a background measurement campaign at the National Training Center to determine the baseline ambient amounts and variability of nitrates and nitro-ester compounds as vapors, particulates, and on surfaces; as well as other chemical compounds related to non-energetic explosive additives. Environmental persistence studies in contexts relevant to counter-IED sensing operations, such as surface residues, are still necessary.

  11. Characteristic Research on Evaporated Explosive Film

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    The evaporation source of evaporated explosive was designed and improved based on the inherent specialties of explosive. The compatibility of explosives and addition agent with evaporation vessels was analyzed. The influence of substrate temperature on explosive was analyzed, the control method of substrate temperature was suggested. The influences of evaporation rate on formation of explosive film and mixed explosive film were confirmed. Optimum evaporation rate for evaporation explosive and the better method for evaporating mixed explosive were presented. The necessary characteristics of the evaporated explosive film were obtained by the research of the differences between the evaporated explosive and other materials.

  12. Many-body dispersion effects in the binding of adsorbates on metal surfaces

    Science.gov (United States)

    Maurer, Reinhard J.; Ruiz, Victor G.; Tkatchenko, Alexandre

    2015-09-01

    A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In this work, we demonstrate the importance of collective van der Waals dispersion effects beyond the pairwise approximation for organic-inorganic systems on the example of atoms, molecules, and nanostructures adsorbed on metals. We use the recently developed many-body dispersion (MBD) approach in the context of density-functional theory [Tkatchenko et al., Phys. Rev. Lett. 108, 236402 (2012) and Ambrosetti et al., J. Chem. Phys. 140, 18A508 (2014)] and assess its ability to correctly describe the binding of adsorbates on metal surfaces. We briefly review the MBD method and highlight its similarities to quantum-chemical approaches to electron correlation in a quasiparticle picture. In particular, we study the binding properties of xenon, 3,4,9,10-perylene-tetracarboxylic acid, and a graphene sheet adsorbed on the Ag(111) surface. Accounting for MBD effects, we are able to describe changes in the anisotropic polarizability tensor, improve the description of adsorbate vibrations, and correctly capture the adsorbate-surface interaction screening. Comparison to other methods and experiment reveals that inclusion of MBD effects improves adsorption energies and geometries, by reducing the overbinding typically found in pairwise additive dispersion-correction approaches.

  13. Many-body dispersion effects in the binding of adsorbates on metal surfaces.

    Science.gov (United States)

    Maurer, Reinhard J; Ruiz, Victor G; Tkatchenko, Alexandre

    2015-09-14

    A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In this work, we demonstrate the importance of collective van der Waals dispersion effects beyond the pairwise approximation for organic-inorganic systems on the example of atoms, molecules, and nanostructures adsorbed on metals. We use the recently developed many-body dispersion (MBD) approach in the context of density-functional theory [Tkatchenko et al., Phys. Rev. Lett. 108, 236402 (2012) and Ambrosetti et al., J. Chem. Phys. 140, 18A508 (2014)] and assess its ability to correctly describe the binding of adsorbates on metal surfaces. We briefly review the MBD method and highlight its similarities to quantum-chemical approaches to electron correlation in a quasiparticle picture. In particular, we study the binding properties of xenon, 3,4,9,10-perylene-tetracarboxylic acid, and a graphene sheet adsorbed on the Ag(111) surface. Accounting for MBD effects, we are able to describe changes in the anisotropic polarizability tensor, improve the description of adsorbate vibrations, and correctly capture the adsorbate-surface interaction screening. Comparison to other methods and experiment reveals that inclusion of MBD effects improves adsorption energies and geometries, by reducing the overbinding typically found in pairwise additive dispersion-correction approaches. PMID:26374001

  14. Characterization of adsorbed dicarbonyls of rhodium

    International Nuclear Information System (INIS)

    We have studies the adsorbed states of CO on dispersed RH in Y zeolites by solid-state 13C NMR spectroscopy. The structure of the dicarbonyl form of adsorbed rhodium has been revealed using a Carr-Purcell-Meiboom-Gill multiple pulse sequence. NMR lineshape calculations show that adsorbed Rh(CO)2 species are undergoing a 180 deg. flipping motion about the C2 axis which bisects the C-Rh-C angle. Spectra calculated with this motional model have been compared with published spectra of CO on Rh-Y zeolites. (author). 7 refs.; 3 figs

  15. States of water adsorbed on perindopril crystals

    Science.gov (United States)

    Stepanov, V. A.; Khmelevskaya, V. S.; Bogdanov, N. Yu.; Gorchakov, K. A.

    2011-10-01

    The relationship between the structural state of adsorbed water, the crystal structure of the substances, and the solubility of the perindopril salt C19H32N2O5 · C4H11N in water was studied by IR spectroscopy and X-ray diffractometry. The high-frequency shift of the stretching vibrations of adsorbed water and the solubility depend on the crystal structure of the drug substance. A reversible chemical reaction occurred between the adsorbed water and the perindopril salt.

  16. Enumerating molecules.

    Energy Technology Data Exchange (ETDEWEB)

    Visco, Donald Patrick, Jr. (, . Tennessee Technological University, Cookeville, TN); Faulon, Jean-Loup Michel; Roe, Diana C.

    2004-04-01

    This report is a comprehensive review of the field of molecular enumeration from early isomer counting theories to evolutionary algorithms that design molecules in silico. The core of the review is a detail account on how molecules are counted, enumerated, and sampled. The practical applications of molecular enumeration are also reviewed for chemical information, structure elucidation, molecular design, and combinatorial library design purposes. This review is to appear as a chapter in Reviews in Computational Chemistry volume 21 edited by Kenny B. Lipkowitz.

  17. Conduction mechanisms and stability of single molecule nanoparticle/molecule/nanoparticle junctions

    International Nuclear Information System (INIS)

    Nanoparticle/molecule/nanoparticle dimer assemblies have been successfully trapped by dielectrophoresis across nanogap electrodes, enabling temperature dependent charge transport measurements through an oligomeric phenylene ethynylene molecule, and transition from direct tunnelling to Fowler-Nordheim tunnelling is observed at ∼1.5 V. Samples formed by dielectrophoresis show better contact stability than those formed by receding meniscus. The junction shows stable operation over several weeks in a vacuum, but current increases with time upon exposure to air, possibly due to the adsorbed water molecules near the molecule/gold nanoparticle contacts

  18. New liquid waste control with tannin adsorbent

    International Nuclear Information System (INIS)

    Since 1971, the Mitsubishi Nuclear Fuel Co., Ltd. (MNF) has been fabricating PWR fuels and developing related technology and processes. In the UF6 reconversion lines of MNF, the ammonium diuranate (ADU) process has been operating and the newly developed process of liquid waste treatment was installed last year. The characteristic of this process is to use insoluble tannin adsorbent which has been developed by MNF. The tannin adsorbent is not only an effective means to adsorb heavy metals such as uranium and plutonium but is also easy to incinerate at low temperature. Control of radioactive liquid waste from nuclear facilities is generally implemented by co-precipitation. However, it produces secondary wastes such as noncombustible materials which include radionuclides and it is anticipated that the storage and disposal of those wastes will be at high cost. Those are the reasons why tannin adsorbent has an advantage, and why MNF develops it. (author)

  19. Properties and selection criteria for adsorbents

    International Nuclear Information System (INIS)

    The paper gives a survey of the most important industrial adsorbents and of their suitability for different purposes. With special consideration of activated carbon, the properties and characteristic data are discussed which are used for assessing adsorbents. These, among other things, are as follows: specific surface area, pore size distribution, adsorption isotherms, hydrophobic properties, catalytic properties, chemical resistance, heat resistance, particle size and hardness. (orig.)

  20. Dissolved Air Flotation of arsenic adsorbent particles

    Directory of Open Access Journals (Sweden)

    M. Santander

    2015-04-01

    Full Text Available The removal of arsenic from synthetic effluent was studied using the adsorbent particle flotation technique (APF and dissolved air flotation (DAF. A sample of an iron mineral was used as adsorbent particles of arsenic, ferric chloride as coagulant, cationic polyacrylamide (NALCO 9808 as flocculants, and sodium oleate as collector. Adsorption studies to determine the pH influence, contact time, and adsorbent particles concentration on the adsorption of arsenic were carried out along with flotation studies to determine the removal efficiency of adsorbents particles. The results achieved indicate that the adsorption kinetic of arsenic is very rapid and that in range of pH’s from 2 to 7 the adsorption percentages remain constant. The equilibrium conditions were achieved in 60 minutes and about 95% of arsenic was adsorbed when used an adsorbent concentration of 2 g/L and pH 6.3. The maximum adsorption capacity of adsorbent particles was 4.96 mg/g. The mean free energy of adsorption (E was found to be 2.63 kJ/mol, which suggests physisorption. The results of the flotation studies demonstrated that when synthetic effluents with 8.9 mg/L of arsenic were treated under the following experimental conditions; 2 g/L of adsorbent particles, 120 mg/L of Fe(III, 2 mg/L of Nalco 9808, 20 mg/L of sodium oleate, and 40% of recycle ratio in the DAF, it was possible to reach 98% of arsenic removal and 6.3 NTU of residual turbidity in clarified synthetic effluent.

  1. Membrane Perturbation Induced by Interfacially Adsorbed Peptides

    OpenAIRE

    Zemel, Assaf; Ben-Shaul, Avinoam; May, Sylvio

    2004-01-01

    The structural and energetic characteristics of the interaction between interfacially adsorbed (partially inserted) α-helical, amphipathic peptides and the lipid bilayer substrate are studied using a molecular level theory of lipid chain packing in membranes. The peptides are modeled as “amphipathic cylinders” characterized by a well-defined polar angle. Assuming two-dimensional nematic order of the adsorbed peptides, the membrane perturbation free energy is evaluated using a cell-like model;...

  2. Behavior of macromolecules in adsorbed layers

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    A model for describing the behavior of macromolecules in adsorbed layers is developed by introducing a concept of distribution density of layer thickness U based on stochastic process and probabilistic statistics. The molecular behavior of layers adsorbed on clay particle surfaces is discussed; the random distribution and its statistics of the layer thickness are given by incorporating experimental results with an ionic polyelectrolyte with the molecular weight of 1.08×106 and chain charged density of 0.254.

  3. ADSORBENTS USED IN THE CLEARANCE OF ENDOTOXIN

    Institute of Scientific and Technical Information of China (English)

    YU Mei; LIU Tao; Hou Guanghui; YUAN Zhi

    2003-01-01

    A series of modified poly (methyl methacrylate, PMMA) resins were prepared and compared their adsorption abilities to endotoxin. The results showed that adsorbents, which were grafted with tertiary amine and long spacing arms, had the best adsorption capacities and good blood compatibility, It is hopeful to be used as adsorbent in hemoperfusion for clinical clearance of endotoxin. The influence of original concentration of endotoxin on adsorption and the adsorption mechanism were also investigated.

  4. Photochemistry of Nitrate Adsorbed on Mineral Dust

    Science.gov (United States)

    Gankanda, A.; Grassian, V. H.

    2013-12-01

    Mineral dust particles in the atmosphere are often associated with adsorbed nitrate from heterogeneous reactions with nitrogen oxides including HNO3 and NO2. Although nitrate ion is a well-studied chromophore in natural waters, the photochemistry of adsorbed nitrate on mineral dust particles is yet to be fully explored. In this study, wavelength dependence of the photochemistry of adsorbed nitrate on different model components of mineral dust aerosol has been investigated using transmission FTIR spectroscopy. Al2O3, TiO2 and NaY zeolite were used as model systems to represent non-photoactive oxides, photoactive semiconductor oxides and porous materials respectively, present in mineral dust aerosol. In this study, adsorbed nitrate is irradiated with 254 nm, 310 nm and 350 nm narrow band light. In the irradiation with narrow band light, NO2 is the only detectable gas-phase product formed from nitrate adsorbed on Al2O3 and TiO2. The NO2 yield is highest at 310 nm for both Al2O3 and TiO2. Unlike Al2O3 and TiO2, in zeolite, adsorbed nitrate photolysis to nitrite is observed only at 310 nm during narrow band irradiation. Moreover gas phase products were not detected during nitrate photolysis in zeolite at all three wavelengths. The significance of these differences as related to nitrate photochemistry on different mineral dust components will be highlighted.

  5. Metal-Molecule Contacts: From Adsorption to Charge Transport

    International Nuclear Information System (INIS)

    Full text: Highly ordered monolayers and thin films of electrically active molecules on single crystal metal surfaces are excellent model systems for metal-molecule contacts. They can be used to study fundamental properties of metal-molecule contacts, employing a wide range of surface analytical techniques. In this talk I will give examples of our recent work regarding structure and bonding at the organic-metal interface, interface energetics, and precision measurements of current transport through metal-adsorbed molecules using an STM tip. The adsorption of large organic molecules on metal surfaces is often affected by a sizeable contribution of van der Waals attraction to the interaction energy. This makes theoretical simulations challenging. Precise measurements of structural parameters of adsorbed molecules are therefore important as benchmarks for novel simulation approaches. On the other hand, with a universal theoretical description still missing, empirical rules, such as the scaling of the adsorption height with the substrate work function that was observed for PTCDA on noble metal surfaces, provide important guidelines for our understanding. Apart from the molecule-substrate interaction, intermolecular interactions play an important role. For example, networks of hydrogen bonds can influence the internal geometry of adsorbed molecules and their adsorption height, whereas intermolecular polarization screening can influence their electronic structure. Adsorbed molecules on single-crystal surfaces are also an excellent starting point for precise and well-controlled charge transport experiments through individual molecules, because with an STM they can be contacted at a defined position within the molecule. In this way, the influence of electron correlation on quantum transport can be studied. Finally, we show that if an STM is equipped with a single D2 molecule that is confined in the STM junction, Pauli repulsion is probed and can be used to record images of

  6. Gas explosions in process pipes

    OpenAIRE

    Kristoffersen, Kjetil

    2004-01-01

    In this thesis, gas explosions inside pipes are considered. Laboratory experiments and numerical simulations are the basis of the thesis. The target of the work was to study gas explosions in pipes and to develop numer- ical models that could predict accidental gas explosions inside pipes. Experiments were performed in circular steel and plexiglass pipes. The steel pipes have an inner diameter of 22.3 mm and lengths of 1, 2, 5 and 11 m. The plexiglass pipe has an inner diame...

  7. The thermodynamics of thermal explosions

    International Nuclear Information System (INIS)

    Thermal explosions can occur when a hot liquid mixes with a cooler, volatile liquid. Measured explosion efficiencies do not exceed two or three percent, but simple thermodynamic analysis predicts twenty or thirty percent. The difference is crucial in some nuclear reactor safety problems. The mechanisms thought to operate in thermal explosions are considered, and an alternative thermodynamic approach proposed, which takes account of certain irreversibilities in the process, and predicts much lower efficiencies. (author)

  8. PROBABILISTIC MODELING OF EXPLOSIVE LOADING

    OpenAIRE

    Mkrtychev Oleg Vartanovich; Dorozhinskiy Vladimir Bogdanovich

    2012-01-01

    According to existing design standards, explosive loading represents a special type of loading. Explosive loading is, in most cases, local in nature, although it can exceed the loads for which buildings are designed by a dozen of times. The analysis of terrorist attacks with explosives employed demonstrates that charges have a great power and, consequently, a substantial shock wave pressure. Blast effects are predictable with a certain probability. Therefore, we cannot discuss ...

  9. Explosive hydrogen burning

    International Nuclear Information System (INIS)

    Although an impressive quantity of work has been devoted to understanding nucleosynthesis during explosive hydrogen burning, much work remain to be done. Reactions which occur in novae, x-ray bursts, and supernovae are discussed. Much attention is given to the reactions of hot CNO cycles and of reactions in the rp-process. The many reactions described in this review are not all of the reactions which may be of interest to nuclear physicists, although the rates of those reactions not discussed are essentially unknown. 123 refs., 9 figs

  10. Wire explosion in water

    Czech Academy of Sciences Publication Activity Database

    Prukner, Václav; Koláček, Karel; Schmidt, Jiří; Frolov, Oleksandr; Štraus, Jaroslav

    Praha, 2007 - (Schmidt, J.; Simek, M.; Pekarek, S.; Prukner, V.). s. 145-145 ISBN 978-80-87026-00-7. [XXVIII International conference on phenomena in ionized gases ICPIG’07/28th./. 15.7.2007-20.7.2007, Prague] R&D Projects: GA ČR GA202/06/1324; GA AV ČR KJB100430702; GA MŠk 1P04LA235 Institutional research plan: CEZ:AV0Z20430508 Keywords : Wire explosion * x-ray * laser * plasma Subject RIV: BL - Plasma and Gas Discharge Physics

  11. Wire explosion in water

    Czech Academy of Sciences Publication Activity Database

    Prukner, Václav; Koláček, Karel; Schmidt, Jiří; Frolov, Oleksandr; Štraus, Jaroslav

    Prague: Institute of Plasma Physics AS CR,v.v.i, 2008 - (Schmidt, J.; Šimek, M.; Pekárek, S.; Prukner, V.), s. 1279-1281. (ICPIG. 28). ISBN 978-80-87026-01-4. [XXVIII International conference on phenomena in ionized gases ICPIG’07. Prague (CZ), 15.07.2007-20.07.2007] R&D Projects: GA ČR GA202/06/1324; GA AV ČR KJB100430702; GA MŠk 1P04LA235 Institutional research plan: CEZ:AV0Z20430508 Keywords : Wire explosion * x-ray * laser * plasma Subject RIV: BL - Plasma and Gas Discharge Physics

  12. Spectral Anlysis on Explosive Percolation

    CERN Document Server

    Chung, Ning Ning; Lai, Choy Heng

    2013-01-01

    We study the spectral properties of the process of explosive percolation. In particular, we explore how the maximum eigenvalue of the adjacency matrix of a network which governs the spreading efficiency evolves as the density of connection increases. Interestingly, for networks with connectivity that grow in an explosive way, information spreading and mass transport are found to be carried out inefficiently. In the conventional explosive percolation models that we studied, the sudden emergences of large-scale connectivity are found to come with relatively lowered efficiency of spreading. Nevertheless, the spreading efficiency of the explosive model can be increased by introducing heterogeneous structures into the networks.

  13. Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)

    CERN Document Server

    Müller, Moritz; Maurer, Reinhard J; Reuter, Karsten

    2015-01-01

    We employ dispersion-corrected density-functional theory to study the adsorption of tetrapyrrole 2H-porphine (2H-P) at Cu(111) and Ag(111). Various contributions to adsorbate-substrate and adsorbate-adsorbate interactions are systematically extracted to analyze the self-assembly behavior of this basic building block to porphyrin-based metal-organic nanostructures. This analysis reveals a surprising importance of substrate-mediated van der Waals interactions between 2H-P molecules, in contrast to negligible direct dispersive interactions. The resulting net repulsive interactions rationalize the experimentally observed tendency for single molecule adsorption.

  14. Sub-Nanogram Detection of RDX Explosive by Monoclonal Antibodies.

    Science.gov (United States)

    Ulaeto, David O; Hutchinson, Alistair P; Nicklin, Stephen

    2015-08-01

    Polyclonal and monoclonal antibodies were raised to protein carrier molecules haptenized with RDX, a major component of many plastic explosives including Semtex. Sera from immunized mice detected RDX protein conjugates in standard ELISA. Clonally purified monoclonal antibodies had detection limits in the sub-ng/mL range for underivatized RDX in competition ELISA. The monoclonal antibodies are not dependent on the presence of taggants added during the manufacturing process, and are likely to have utility in the detection of any explosive containing RDX, or RDX contamination of environmental sites. PMID:26252765

  15. Solid state gas sensors for detection of explosives and explosive precursors

    Science.gov (United States)

    Chu, Yun

    combinatorial chemistry techniques were used for catalyst discovery. Specially, a series of tin oxide catalysts with continuous varying composition of palladium were fabricated to screen for the optimum Pd loading to maximize specificity. Experimental results suggested that sensors with a 12 wt.% palladium loading generated the highest sensitivity while a 8 wt.% palladium loading provided greatest selectivity. XPS and XRD were used to study how palladium doping level affects the oxidation state and crystal structure of the nanocomposite catalyst. As with any passive detection system, a necessary theme of this dissertation was the mitigation of false positive. Toward this end, an orthogonal detection system comprised of two independent sensing platforms sharing one catalyst was demonstrated using TATP, 2, 6-DNT and ammonium nitrate as target molecules. The orthogonal sensor incorporated a thermodynamic based sensing platform to measure the heat effect associated with the decomposition of explosive molecules, and a conductometric sensing platform that monitors the change in electrical conductivity of the same catalyst when exposed to the explosive substances. Results indicate that the orthogonal sensor generates an effective response to explosives presented at part per billion level. In addition, with two independent sensing platforms, a built-in redundancy of results could be expected to minimize false positive.

  16. Air flow studies for personnel explosives screening portals

    International Nuclear Information System (INIS)

    An explosives vapor detection method is under development to search personnel for contraband explosives in a portal configuration. In this, the explosives vapor diffusing through an individual's clothing is collected and identified. This process consists of three phases: (1) the efficient collection of the explosives vapor from the subject's body with minimum dilution; (2) the ''preconcentration'' of explosives molecules into a smaller, more concentrated volume; and (3) analysis by a sensitive detector. An Ion Track Instruments preconcentrator and a Phemto-Chem 100 Ion Mobility Spectrometer detector were employed in these explosive vapor flow studies. Extremely high system sensitivity is required (approximately 1 part per 1014) because of the very low vapor pressure of many explosives, the very short search times allotted for suitable throughput (6 to 15 seconds), and dilution during collection. Experimental portal configurations were semi-laminar downward flow, upward flow, complete mixing of air within the portal, and sideways flow in a modified XonTech portal. Standard explosive samples were 10 grams of DNT or 0.5 gram of TNT in a small plastic bag placed in various positions on a mannequin in the portal. The most effective air flow and collection method was a downward, semi-laminar flow over the body cross-sectional area combined with a vacuum flow collection funnel of about 12 inches diameter beneath the grating floor of the portal. The average improvement in detection of the downward flow over complete mixing in the portal was a factor of 5. The side flow portal is nearly equivalent in efficiency but is lower in some extreme mannequin sample positions by a factor of about 2. 4 figs

  17. Controlled by Distant Explosions

    Science.gov (United States)

    2007-03-01

    VLT Automatically Takes Detailed Spectra of Gamma-Ray Burst Afterglows Only Minutes After Discovery A time-series of high-resolution spectra in the optical and ultraviolet has twice been obtained just a few minutes after the detection of a gamma-ray bust explosion in a distant galaxy. The international team of astronomers responsible for these observations derived new conclusive evidence about the nature of the surroundings of these powerful explosions linked to the death of massive stars. At 11:08 pm on 17 April 2006, an alarm rang in the Control Room of ESO's Very Large Telescope on Paranal, Chile. Fortunately, it did not announce any catastrophe on the mountain, nor with one of the world's largest telescopes. Instead, it signalled the doom of a massive star, 9.3 billion light-years away, whose final scream of agony - a powerful burst of gamma rays - had been recorded by the Swift satellite only two minutes earlier. The alarm was triggered by the activation of the VLT Rapid Response Mode, a novel system that allows for robotic observations without any human intervention, except for the alignment of the spectrograph slit. ESO PR Photo 17a/07 ESO PR Photo 17a/07 Triggered by an Explosion Starting less than 10 minutes after the Swift detection, a series of spectra of increasing integration times (3, 5, 10, 20, 40 and 80 minutes) were taken with the Ultraviolet and Visual Echelle Spectrograph (UVES), mounted on Kueyen, the second Unit Telescope of the VLT. "With the Rapid Response Mode, the VLT is directly controlled by a distant explosion," said ESO astronomer Paul Vreeswijk, who requested the observations and is lead-author of the paper reporting the results. "All I really had to do, once I was informed of the gamma-ray burst detection, was to phone the staff astronomers at the Paranal Observatory, Stefano Bagnulo and Stan Stefl, to check that everything was fine." The first spectrum of this time series was the quickest ever taken of a gamma-ray burst afterglow

  18. Explosion proof device

    International Nuclear Information System (INIS)

    A chamber for carrying in/out equipments of a nuclear facility building has a shutter capable of stopping at a predetermined position and an air curtain disposed at an opening formed upon stopping of the shutter. An openable/closable partition comprises a glass door as a rupture disk. The shutter is closed as a partition for the first and the second chambers for carrying in/out equipments to divide a radiation area. The shutter is stopped near the upper end of the air curtain by a limit switch, and the air curtain is driven at the opening portion from the lower end of the shutter to the floor of the building. Since operators can freely pass the opening from the lower end of the shutter to the floor of the building, and the opening area is ensured, even if missiles are rushed from the outside breaking through the shutter to ignite loaded burnable materials, acceleration of flames is moderated to prevent explosion. Since the glass door is made of the rupture disk and broken, even if burnable materials loaded on the missiles from the outside are burnt, no explosion is caused. (N.H.)

  19. Tenderizing Meat with Explosives

    Science.gov (United States)

    Gustavson, Paul K.; Lee, Richard J.; Chambers, George P.; Solomon, Morse B.; Berry, Brad W.

    2001-06-01

    Investigators at the Food Technology and Safety Laboratory have had success tenderizing meat by explosively shock loading samples submerged in water. This technique, referred to as the Hydrodynamic Pressure (HDP) Process, is being developed to improve the efficiency and reproducibility of the beef tenderization processing over conventional aging techniques. Once optimized, the process should overcome variability in tenderization currently plaguing the beef industry. Additional benefits include marketing lower quality grades of meat, which have not been commercially viable due to a low propensity to tenderization. The simplest and most successful arrangement of these tests has meat samples (50 to 75 mm thick) placed on a steel plate at the bottom of a plastic water vessel. Reported here are tests which were instrumented by Indian Head investigators. Carbon-composite resistor-gauges were used to quantify the shock profile delivered to the surface of the meat. PVDF and resistor gauges (used later in lieu of PVDF) provided data on the pressure-time history at the meat/steel interface. Resulting changes in tenderization were correlated with increasing shock duration, which were provided by various explosives.

  20. Insight into the adsorption of PPCPs by porous adsorbents: Effect of the properties of adsorbents and adsorbates.

    Science.gov (United States)

    Zhu, Zengyin; Xie, Jiawen; Zhang, Mancheng; Zhou, Qing; Liu, Fuqiang

    2016-07-01

    Adsorption is an efficient method for removal of pharmaceuticals and personal care products (PPCPs). Magnetic resins are efficient adsorbents for water treatment and exhibit potential for PPCP removal. In this study, the magnetic hypercrosslinked resin Q100 was used for adsorption of PPCPs. The adsorption behavior of this resin was compared with those of two activated carbons, namely, Norit and F400D. Norit exhibited the fastest adsorption kinetics, followed by Q100. Norit featured a honeycomb shape and long-range ordered pore channels, which facilitated the diffusion of PPCPs. Moreover, the large average pore size of Q100 reduced diffusion resistance. The adsorbed amounts of 11 PPCPs on the three adsorbents increased with increasing adsorbate hydrophobicity. For Q100, a significant linear correlation was observed between the adsorption performance for PPCPs and hydrophobicity (logD value) of adsorbates (R(2) = 0.8951); as such, PPCPs with high logD values (>1.69) could be efficiently removed. Compared with those of Norit and F400D, the adsorption performance of Q100 was less affected by humic acid because of the dominant hydrophobic interaction. Furthermore, Q100 showed improved regeneration performance, which renders it promising for PPCP removal in practical applications. PMID:27131811

  1. Peaceful nuclear explosions

    International Nuclear Information System (INIS)

    Article V of the Treaty on the Non-Proliferation of Nuclear Weapons (NPT) specifies that the potential benefits of peaceful applications of nuclear explosions be made available to non-nuclear weapon states party to the Treaty 'under appropriate international observation and through appropriate international procedures'. The International Atomic Energy Agency's responsibility and technical competence in this respect have been recognized by its Board of Governors, the Agency's General Conference and the United Nations' General Assembly. Since 1968 when the United Nations Conference of Non-Nuclear Weapon States also recommended that the Agency initiate the necessary studies in the peaceful nuclear explosions (PNE) field, the Agency has taken the following steps: 1. The exchange of scientific and technical information has been facilitated by circulating information on the status of the technology and through the Agency's International Nuclear Information System. A bibliography of PNE-related literature was published in 1970. 2. In 1972, guidelines for 'the international observation of PNE under the provisions of NPT and analogous provisions in other international agreements' were developed and approved by the Board of Governors. These guidelines defined the basic purpose of international observation as being to verify that in the course of conducting a PNE project the intent and letter of Articles I and II of the NPT are not violated. 3. In 1974, an advisory group developed 'Procedures for the Agency to Use in Responding to Requests for PNE-Related Services'. These procedures have also been approved by the Board of Governors. 4. The Agency has convened a series of technical meetings which reviewed the 'state-of-the- art'. These meetings were convened in 1970, 1971, 1972 and in January 1975. The Fourth Technical Committee was held in Vienna from 20-24 January 1975 under the chairmanship of Dr. Allen Wilson of Australia with Experts from: Australia, France, Federal

  2. Novel Fiber-Based Adsorbent Technology; FINAL

    International Nuclear Information System (INIS)

    The overall of this Department of Energy (DOE) Phase II SBIR program was to develop a new class of highly robust fiber-based adsorbents for recovery of heavy metals from aqueous waste-streams. The fiber-based adsorbents,when commercialized,will be used for clean up metals in aqueous waste-streams emanating from DOE facilities,industry,mining,and groundwater-cleanup operations.The amount of toxic waste released by these streams is of great significance.The U.S.Environment Protection Agency (EPA) reports that in 1990 alone,4.8 billion pounds of toxic chemicals were released into the environment.Of this waste,the metals-containing waste was the second largest contributor,representing 569 million pounds. This report presents the results of the Phase II program,which successfully synthesized noval fiber-based adsorbents for the removal of Group 12 metals(i.e.mercury),Group 14 metals (lead),and Group 10 metals(platinum and palladium) from contaminated groundwater and industrial waste streams.These fiber-based adsorbents are ideally suited for the recovery of metal ions from aqueous waste streams presently not treatable due to the degrading nature of corrosive chemicals or radioactive components in the feed stream. The adsorbents developed in this program rely on chemically resistant and robust carbon fibers and fabrics as supports for metal-ion selective ligands.These adsorbents demonstrate loading capacities and selectivities for metal ions exceeding those of conventional ion-exchange resins.The adsorbents were also used to construct filter modules that demonstrate minimal fouling,minimal compaction,chemical and physical robustness,and regeneration of metal loading capacity without loss of performance

  3. Adsorption Geometry Determination of Single Molecules by Atomic Force Microscopy

    OpenAIRE

    Schuler, Bruno; Liu, Wei; Tkatchenko, Alexandre; Moll, Nikolaj; Meyer, Gerhard; Mistry, Anish; Fox, David; GROSS, Leo

    2013-01-01

    We measured the adsorption geometry of single molecules with intramolecular resolution using noncontact atomic force microscopy with functionalized tips. The lateral adsorption position was determined with atomic resolution, adsorption height differences with a precision of 3 pm, and tilts of the molecular plane within 0.2 degrees. The method was applied to five pi-conjugated molecules, including three molecules from the olympicene family, adsorbed on Cu(111). For the olympicenes, we found th...

  4. Self-sorting in two-dimensional assemblies of simple chiral molecules

    OpenAIRE

    Woszczyk, A.; Szabelski, P.

    2016-01-01

    Structural modification of adsorbed overlayers by means of external factors is an important objective in the fabrication of stimuli-responsive materials with adjustable physicochemical properties. In this contribution we present a coarse-grained Monte Carlo model of the confinement-induced chiral self-sorting of hockey stick-shaped enantiomers adsorbed on a triangular lattice. It is assumed that the adsorbed overlayer consists of "normal" molecules that are capable of adopting any of the six ...

  5. Atomic force microscopy measurements of topography and friction on dotriacontane films adsorbed on a SiO2 surface

    DEFF Research Database (Denmark)

    Trogisch, S.; Simpson, M.J.; Taub, H.;

    2005-01-01

    We report comprehensive atomic force microscopy (AFM) measurements at room temperature of the nanoscale topography and lateral friction on the surface of thin solid films of an intermediate-length normal alkane, dotriacontane (n-C32H66), adsorbed onto a SiO2 surface. Our topographic and frictional...... images, recorded simultaneously in the contact mode, reveal a multilayer structure in which one to two layers of molecules adsorb adjacent to the SiO2 surface oriented with their long axis parallel to the interface followed by partial layers of molecules oriented perpendicular to the surface. The...

  6. Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends across Binding Regimes

    DEFF Research Database (Denmark)

    Thygesen, Kristian Sommer; Rubio, Angel

    2009-01-01

    When an electron or a hole is added into an orbital of an adsorbed molecule the substrate electrons will rearrange in order to screen the added charge. This polarization effect reduces the electron addition and removal energies of the adsorbed molecule relative to those of the free molecule. Using...... mechanisms: (i) polarization of the metal (image charge formation) and (ii) polarization of the molecule via charge transfer across the interface. The importance of (i) and (ii) is found to increase with the metal density of states at the Fermi level and metal-molecule coupling strength, respectively....

  7. Influence of Adsorbed Water on the Oxygen Evolution Reaction on Oxides

    DEFF Research Database (Denmark)

    Siahrostami, Samira; Vojvodic, Aleksandra

    2015-01-01

    We study the interface between adsorbed water and stoichiometric, defect-free (110) rutile oxide surfaces of TiO2, RuO2, and IrO2 in order to understand how water influences the stabilities of the intermediates of the oxygen evolution reaction (OER). In our model the water is treated as explicitly...... molecules binding to bridging oxygens. The third chain interacts weakly and predominantly with the H2O molecules of the second layer, resembling bulk water. We find that the stability of the water layer close to the oxide surface is almost the same as the one found on flat metal surfaces, such as the Pt(111...... adsorbed H2O molecules, which are found to form two-dimensional water chains (layers) on all investigated oxide surfaces. The first chain formed by the most strongly bound H2O molecules is adsorbed on the 5-fold coordinated surface metal atoms. The second chain is composed of less strongly bound H2O...

  8. Kaliski's explosive driven fusion experiments

    International Nuclear Information System (INIS)

    An experiment performed by a group in Poland on the production of DD fusion neutrons by purely explosive means is discussed. A method for multiplying shock velocities ordinarily available from high explosives by a factor of ten is described, and its application to DD fusion experiments is discussed

  9. Lidar Detection of Explosives Traces

    OpenAIRE

    Bobrovnikov Sergei M.; Gorlov Evgeny V.; Zharkov Victor I.; Panchenko Yury N.

    2016-01-01

    The possibility of remote detection of traces of explosives using laser fragmentation/laser-induced fluorescence (LF/LIF) is studied. Experimental data on the remote visualization of traces of trinitrotoluene (TNT), hexogen (RDX), trotyl-hexogen (Comp B), octogen (HMX), and tetryl with a scanning lidar detector of traces of nitrogen-containing explosives at a distance of 5 m are presented.

  10. Defluoridization Using a Natural Adsorbent, Strychnos Potatorum

    Directory of Open Access Journals (Sweden)

    S.Rayappan

    2014-10-01

    Full Text Available The study assessed the suitability of low-cost natural adsorbent to effectively remediate fluoride contaminated water. The removal of fluoride from aqueous solution by using Strychnos Potatorum was studied in batch technique. Influence of pH, adsorbent dose, contact time, co ions, speed and initial concentration on the adsorption were investigated. The maximum removal of fluoride ion was obtained at pH 7. The removal of fluoride was expressed with Langmuir and Freundlich isotherm. It was found that the sufficient time for adsorption equilibrium of fluoride ion was 1 hour. The removal of fluoride ions was maximum for the adsorbent dosage of SP is 50mg/50ml. The fluoride adsorption was maximum at 60minutes. The adsorption of F- ion was maximum in the shaking speed of 120 rpm. The presence of interfering ions such as nitrate and carbonate showed positive effect while sulphate and chloride showed little negative effect and phosphate showed high negative effect for the adsorbent. The optimum initial fluoride concentration for SP adsorbent was 1mg/50ml.

  11. Contact and friction of nanoasperities: effects of adsorbed monolayers.

    Science.gov (United States)

    Cheng, Shengfeng; Luan, Binquan; Robbins, Mark O

    2010-01-01

    Molecular dynamics simulations are used to study contact between a rigid, nonadhesive, and spherical tip with radius of order 30 nm and a flat elastic substrate covered with a fluid monolayer of adsorbed chain molecules. Previous studies of bare surfaces showed that the atomic scale deviations from a sphere that are present on any tip constructed from discrete atoms lead to significant deviations from continuum theory and dramatic variability in friction forces. Introducing an adsorbed monolayer leads to larger deviations from continuum theory but decreases the variations between tips with different atomic structure. Although the film is fluid, it remains in the contact and behaves qualitatively like a thin elastic coating except for certain tips at high loads. Measures of the contact area based on the moments or outer limits of the pressure distribution and on counting contacting atoms are compared. The number of tip atoms making contact during a time interval Deltat grows as a power of Deltat when the film is present and as the logarithm of Deltat for bare surfaces. Friction is measured by displacing the tip at a constant velocity or pulling the tip with a spring. Both static and kinetic friction rise linearly with load at small loads. Transitions in the state of the film lead to nonlinear behavior at large loads. The friction is less clearly correlated with contact area than load. PMID:20365427

  12. Heterogeneous radiolysis of HCN adsorbed on a solid surface

    International Nuclear Information System (INIS)

    Hydrogen cyanide is a key molecule for chemical evolution studies because, when it is exposed to different sources of energy, it forms various compounds of biological importance. To understand the role of minerals in chemical evolution, a series of experiments was performed. First, the adsorption capacity of HCN on different surface minerals was studied; the results show that HCN is readily adsorbed onto the solids proposed (zeolite, serpentine, dolomite, and sodium montmorillonite), in particular zeolite and montmorillonite. Second, the radiolysis of HCN adsorbed on olivine (as an example of a mineral surface) was also followed; it was found that the rate of HCN decomposition by gamma irradiation is enhanced in the presence of the solid. The third series of studies show that organic material was produced in high abundance from HCN at high radiation doses. The radiolytic products included gases (CO2, NH4, and CO) and oligomeric materials that release carboxylic acids (succinic, malonic, citric, and tricarballylic acids) and amino acids upon acid hydrolysis. These experiments suggest that minerals could have participated actively in chemical evolution processes.

  13. Process for producing zeolite adsorbent and process for treating radioactive liquid waste with the zeolite adsorbent

    International Nuclear Information System (INIS)

    Zeolite is contacted with an aqueous solution containing at least one of copper, nickel, cobalt, manganese and zinc salts, preferably copper and nickel salts, particularly preferably copper salt, in such a form as sulfate, nitrate, or chloride, thereby adsorbing the metal on the zeolite in its pores by ion exchange, then the zeolite is treated with a water-soluble ferrocyanide compound, for example, potassium ferrocyanide, thereby forming metal ferrocyanide on the zeolite in its pores. Then, the zeolite is subjected to ageing treatment, thereby producing a zeolite adsorbent impregnated with metal ferrocyanide in the pores of zeolite. The adsorbent can selectively recover cesium with a high percent cesium removal from a radioactive liquid waste containing at least radioactive cesium, for example, a radioactive liquid waste containing cesium and such coexisting ions as sodium, magnesium, calcium and carbonate ions at the same time at a high concentration. The zeolite adsorbent has a stable adsorbability for a prolonged time

  14. Nucleosynthesis in stellar explosions

    Energy Technology Data Exchange (ETDEWEB)

    Woosley, S.E.; Axelrod, T.S.; Weaver, T.A.

    1983-01-01

    The final evolution and explosion of stars from 10 M/sub solar/ to 10/sup 6/ M/sub solar/ are reviewed with emphasis on factors affecting the expected nucleosynthesis. We order our paper in a sequence of decreasing mass. If, as many suspect, the stellar birth function was peaked towards larger masses at earlier times (see e.g., Silk 1977; but also see Palla, Salpeter, and Stahler 1983), this sequence of masses might also be regarded as a temporal sequence. At each stage of Galactic chemical evolution stars form from the ashes of preceding generations which typically had greater mass. A wide variety of Type I supernova models, most based upon accreting white dwarf stars, are also explored using the expected light curves, spectra, and nucleosynthesis as diagnostics. No clearly favored Type I model emerges that is capable of simultaneously satisfying all three constraints.

  15. Mixing in explosions

    Energy Technology Data Exchange (ETDEWEB)

    Kuhl, A.L.

    1993-12-01

    Explosions always contain embedded turbulent mixing regions, for example: boundary layers, shear layers, wall jets, and unstable interfaces. Described here is one particular example of the latter, namely, the turbulent mixing occurring in the fireball of an HE-driven blast wave. The evolution of the turbulent mixing was studied via two-dimensional numerical simulations of the convective mixing processes on an adaptive mesh. Vorticity was generated on the fireball interface by baroclinic effects. The interface was unstable, and rapidly evolved into a turbulent mixing layer. Four phases of mixing were observed: (1) a strong blast wave phase; (2) and implosion phase; (3) a reshocking phase; and (4) an asymptotic mixing phase. The flowfield was azimuthally averaged to evaluate the mean and r.m.s. fluctuation profiles across the mixing layer. The vorticity decayed due to a cascade process. This caused the corresponding enstrophy parameter to increase linearly with time -- in agreement with homogeneous turbulence calculations of G.K. Batchelor.

  16. Nucleosynthesis in stellar explosions

    International Nuclear Information System (INIS)

    The final evolution and explosion of stars from 10 M/sub solar/ to 106 M/sub solar/ are reviewed with emphasis on factors affecting the expected nucleosynthesis. We order our paper in a sequence of decreasing mass. If, as many suspect, the stellar birth function was peaked towards larger masses at earlier times (see e.g., Silk 1977; but also see Palla, Salpeter, and Stahler 1983), this sequence of masses might also be regarded as a temporal sequence. At each stage of Galactic chemical evolution stars form from the ashes of preceding generations which typically had greater mass. A wide variety of Type I supernova models, most based upon accreting white dwarf stars, are also explored using the expected light curves, spectra, and nucleosynthesis as diagnostics. No clearly favored Type I model emerges that is capable of simultaneously satisfying all three constraints

  17. Direct imaging of explosives

    International Nuclear Information System (INIS)

    Any technique that can detect nitrogen concentrations can screen for concealed explosives. However, such a technique would have to be insensitive to metal, both encasing and incidental. If images of the nitrogen concentrations could be captured, then, since form follows function, a robust screening technology could be developed. However these images would have to be sensitive to the surface densities at or below that of the nitrogen contained in buried anti-personnel mines or of the SEMTEX that brought down Pan Am 103, ∼200 g. Although the ability to image in three-dimensions would somewhat reduce false positives, capturing collateral images of carbon and oxygen would virtually assure that nitrogenous non-explosive material like fertilizer, Melmac[reg] dinnerware, and salami could be eliminated. We are developing such an instrument, the Nitrogen Camera, which has met experimentally these criteria with the exception of providing oxygen images, which awaits the availability of a sufficiently energetic light source. Our Nitrogen Camera technique uses an electron accelerator to produce photonuclear reactions whose unique decays it registers. Clearly if our Nitrogen Camera is made mobile, it could be effective in detecting buried mines, either in an active battlefield situation or in the clearing of abandoned military munitions. Combat operations require that a swathe the width of an armored vehicle, 5 miles deep, be screened in an hour, which is within our camera's scanning speed. Detecting abandoned munitions is technically easier as it is free from the onerous speed requirement. We describe here our Nitrogen Camera and show its 180 pixel intensity images of elemental nitrogen in a 200 g mine simulant and in a 125 g stick of SEMTEX. We also report on our progress in creating a lorry transportable 70 MeV electron racetrack microtron, the principal enabling technology that will allow our Nitrogen Camera to be deployed in the field

  18. Spontaneous Symmetry Breaking in Metal Adsorbed Graphene Sheets

    CERN Document Server

    Jalbout, A F

    2012-01-01

    Graphene has received a great deal of attention and this has more recently extended to boron nitride sheets (BNS) with a similar structure. Both have hexagonal lattices and it is only the alternation of atoms in boron nitride, which changes the symmetry structure. This difference can for example be seen in the mean field equations, which for the corners of the Brillouin Zone are Dirac equations. For the case of graphene (equal atoms) we have the equation for massless particles, while for Boron Nitride has a finite gap and is more near a Dirac equation with mass near this gap.. Carbon structures in general and in particular also graphene can adsorb electron donors, such as alkaline atoms or molecules with a dipole moment. Typically these atoms and the dipoles can only attach in the sense to donate electron density. Some results for small sheet like structures are available.

  19. Mechanical switching of adsorbed porphyrins investigated with a tuning fork sensor

    International Nuclear Information System (INIS)

    Full text: Knowledge about the forces needed to lift up, pull or push a nano-objects is as primordial as the development of efficient manipulation technics for future functional devices. Recently, advances in non contact atomic force microscopy (nc-AFM) have demonstrated the detection of the force needed to move an atom or inner structure within molecules. Tuning fork based nc-AFM is thus perfectly suited for the detailed investigation of molecules and their elastic properties at the nanoscale. In this contribution, we show a combined low temperature STM/nc-AFM study of porphyrins equipped with two dicyanophenyl and two tert-butylphenyl side groups and adsorbed on Cu(111). After adsorption, a saddle conformation is observed by STM. Systematic 3D-spectroscopic force measurements performed above single molecules proved this conformation and revealed local elastic properties of this molecule. We demonstrate that a tip/molecule link can be created allowing controlled manipulations. (author)

  20. INFLUENCE OF ADSORBED AND DISSOLVED CARBOXYMETHYL CELLULOSE ON FIBRE SUSPENSION DISPERSING, DEWATERABILITY, AND FINES RETENTION

    Directory of Open Access Journals (Sweden)

    Henrikki Liimatainen

    2009-02-01

    Full Text Available The effect of adsorbed and soluble carboxymethyl cellulose (CMC on dispersing, dewaterability, and fines retention of pulp fibre suspensions was investigated. CMC was added to a suspension in the presence of electrolytes, causing its adsorption to the fibre surfaces, or to a suspension without electrolytes, so that it stayed in the liquid phase. Both the CMC adsorbed on fibre surfaces and that in the liquid phase were able to disperse the fibre suspension due to the ability of CMC to reduce fibre-to-fibre friction in both phases. Adsorbed CMC promoted the formation of a water-rich microfibrillar gel on the fibre surfaces through the spreading out of microfibrils, leading to a decrease in friction at the fibre-fibre contact points and to the increased dispersion of fibres. CMC in the liquid phase of the suspension was in turn thought to prevent fibre-to-fibre contacts due to the large physical size of the CMC molecules. CMC in both phases had detrimental effects on dewatering of the pulp suspension, but adsorbed CMC caused more plugging of the filter cake, and this was attributed to its ability to disperse fibre fines, in particular. Thus, adsorbed CMC also reduced fines retention considerably more than did CMC in the liquid phase of a suspension.

  1. Many-body dispersion effects in the binding of adsorbates on metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Maurer, Reinhard J. [Department of Chemistry, Yale University, New Haven, Connecticut 06520 (United States); Ruiz, Victor G.; Tkatchenko, Alexandre [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin (Germany)

    2015-09-14

    A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In this work, we demonstrate the importance of collective van der Waals dispersion effects beyond the pairwise approximation for organic–inorganic systems on the example of atoms, molecules, and nanostructures adsorbed on metals. We use the recently developed many-body dispersion (MBD) approach in the context of density-functional theory [Tkatchenko et al., Phys. Rev. Lett. 108, 236402 (2012) and Ambrosetti et al., J. Chem. Phys. 140, 18A508 (2014)] and assess its ability to correctly describe the binding of adsorbates on metal surfaces. We briefly review the MBD method and highlight its similarities to quantum-chemical approaches to electron correlation in a quasiparticle picture. In particular, we study the binding properties of xenon, 3,4,9,10-perylene-tetracarboxylic acid, and a graphene sheet adsorbed on the Ag(111) surface. Accounting for MBD effects, we are able to describe changes in the anisotropic polarizability tensor, improve the description of adsorbate vibrations, and correctly capture the adsorbate–surface interaction screening. Comparison to other methods and experiment reveals that inclusion of MBD effects improves adsorption energies and geometries, by reducing the overbinding typically found in pairwise additive dispersion-correction approaches.

  2. X-Ray photoelectron spectroscopic investigation of phenosafranine adsorbed onto micro and mesoporous materials

    Indian Academy of Sciences (India)

    S Easwaramoorthi; K Ananthanarayanan; B Sreedhar; P Natarajan

    2009-09-01

    The phenosafranine adsorbed onto the micro and mesoporous materials prepared by ion exchange method and interaction of the dye with host materials were studied by X-ray photoelectron spectroscopy to elucidate the influence of the host matrix on the binding energy of N 1s orbital. Core level N 1s X-ray photoelectron spectroscopy reveals the interaction between the dye and the solid surface through the hydrogen bonding between the hydrogen atoms of primary amino groups in dye molecule and the oxygen atom of surface hydroxyl groups. The strength of the hydrogen bonding depends on the nature of the solid surface. In the dye adsorbed onto the micro and mesoporous materials the interaction between adsorbed phenosafranine and the surfaces of the porous materials are found to modify the optical spectra and the excited state dynamics of the confined phenosafranine molecules. The change in photophysical properties of phenosafranine adsorbed on to the host materials on dehydration at elevated temperatures is attributed to the modification of host surface during dehydration process.

  3. Optical detection of explosives: spectral signatures for the explosive bouquet

    Science.gov (United States)

    Osborn, Tabetha; Kaimal, Sindhu; Causey, Jason; Burns, William; Reeve, Scott

    2009-05-01

    Research with canines suggests that sniffer dogs alert not on the odor from a pure explosive, but rather on a set of far more volatile species present in an explosive as impurities. Following the explosive trained canine example, we have begun examining the vapor signatures for many of these volatile impurities utilizing high resolution spectroscopic techniques in several molecular fingerprint regions. Here we will describe some of these high resolution measurements and discuss strategies for selecting useful spectral signature regions for individual molecular markers of interest.

  4. Photochemical dynamics of surface oriented molecules

    International Nuclear Information System (INIS)

    The period 8/01/91-7/31/92 is the first year of a new project titled ''Photochemical Dynamics of Surface Oriented Molecules'', initiated with DOE Support. The main objective of this project is to understand the dynamics of elementary chemical reactions by studying photochemical dynamics of surface-oriented molecules. In addition, the mechanisms of photon-surface interactions need to be elucidated. The strategy is to carry out experiments to measure the translational energy distribution, as a function of the angle from the surface normal, of the photoproducts by time-of-flight (TOF) technique by varying the photon wavelength, intensity, polarization, and pulse duration. By choosing adsorbates with different bonding configuration, the effects of adsorbate orientation on surface photochemical dynamics can be studied

  5. Discriminating between explosions and earthquakes

    Science.gov (United States)

    Cho, Kwang-Hyun

    2014-12-01

    Earthquake, explosion, and a nuclear test data are compared with forward modeling and band-pass filtered surface wave amplitude data for exploring methodologies to improve earthquake-explosion discrimination. The proposed discrimination method is based on the solutions of a double integral transformation in the wavenumber and frequency domains. Recorded explosion data on June 26, 2001 (39.212°N, 125.383°E) and October 30, 2001 (38.748°N, 125.267°E), a nuclear test on October 9, 2006 (41.275°N, 129.095°E), and two earthquakes on April 14, 2002 (39.207°N, 125.686°E) and June 7, 2002 (38.703°N, 125.638°E), all in North Korea, are used to discriminate between explosions and earthquakes by seismic wave analysis and numerical modeling. The explosion signal is characterized by first P waves with higher energy than that of S waves. Rg waves are clearly dominant at 0.05-0.5 Hz in the explosion data but not in the earthquake data. This feature is attributed to the dominant P waves in the explosion and their coupling with the SH components.

  6. Film morphology and orientation of amino silicone adsorbed onto cellulose substrate

    International Nuclear Information System (INIS)

    A series of amino silicones with different amino values were synthesized and adsorbed onto surfaces of cotton fibers and cellulose substrates. The film morphology, hydrophobic properties and surface composition of the silicones are investigated and characterized by field emission scanning electron microscope (FESEM), atomic force microscope (AFM), contact angle measurement, X-ray photoelectron spectroscopy (XPS) and attenuated total reflectance infrared (ATR-IR). The results of the experiments indicate that the amino silicone can form a hydrophobic film on both cotton fibers and cellulose substrates and reduce the surface roughness significantly. Furthermore, the roughness becomes smaller with an increase in the amino value. All these results suggest that the orientation of amino silicone molecule is with the amino functional groups of amino silicone molecule adsorbed onto the cellulose interface while the main polymer chains and the hydrophobic Si-CH3 groups extend toward the air.

  7. Relaxation of surface stress induced by an organic adsorbate: PTCDA on vicinal Ag(111)

    Energy Technology Data Exchange (ETDEWEB)

    Pollinger, Florian; Vrdoljak, Pavo; Fertig, Dominik; Schmitt, Stefan; Kumpf, Christian; Schoell, Achim; Umbach, Eberhard [Universitaet Wuerzburg, Experimentelle Physik II, Am Hubland, 97074 Wuerzburg (Germany); Tian, Zhen; Sander, Dirk; Kirschner, Juergen [Max-Planck-Institut fuer Mikrostrukturphysik, Weinberg 2, 06120 Halle (Germany)

    2007-07-01

    Self-organization of metallic surfaces on large scales can be induced by the adsorption of organic molecules and has been observed in several experiments. One example is the growth of 3,4,9,10-perylenetetracarboxylic-acid dianhydride (PTCDA) on stepped (8.5 -vicinal) Ag(111) surfaces. At elevated temperatures, the adsorbate molecules lead to a bunching of substrate steps, which agglomerate to facets of critical sizes. The facets arrange in a coverage-dependent grating-like pattern on a mesoscopic length scale. The resulting order requires a long-range interaction which is mediated by the substrate. It can be explained by a change of surface stress induced by the adsorbate layer. Experimentally, such a change is directly accessible by an optical cantilever bending technique. We monitored the bending of a faceting thin Ag(10 8 7) crystal with this method in order to quantify the occurring relaxation of surface stress.

  8. Scanning tunneling microscopy studies of organic monolayers adsorbed on the rhodium(111) crystal surface

    Energy Technology Data Exchange (ETDEWEB)

    Cernota, Paul D.

    1999-08-01

    Scanning Tunneling Microscopy studies were carried out on ordered overlayers on the (111) surface of rhodium. These adsorbates include carbon monoxide (CO), cyclohexane, cyclohexene, 1,4-cyclohexadiene, para-xylene, and meta-xylene. Coadsorbate systems included: CO with ethylidyne, CO with para- and meta-xylene, and para-xylene with meta-xylene. In the case of CO, the structure of the low coverage (2x2) overlayer has been observed. The symmetry of the unit cell in this layer suggests that the CO is adsorbed in the 3-fold hollow sites. There were also two higher coverage surface structures with ({radical}7x{radical}7) unit cells. One of these is composed of trimers of CO and has three CO molecules in each unit cell. The other structure has an additional CO molecule, making a total of four. This extra CO sits on a top site.

  9. THE APPLICATION OF SINGLE PARTICLE AEROSOL MASS SPECTROMETRY FOR THE DETECTION AND IDENTIFICATION OF HIGH EXPLOSIVES AND CHEMICAL WARFARE AGENTS

    Energy Technology Data Exchange (ETDEWEB)

    Martin, A

    2006-10-23

    Single Particle Aerosol Mass Spectrometry (SPAMS) was evaluated as a real-time detection technique for single particles of high explosives. Dual-polarity time-of-flight mass spectra were obtained for samples of 2,4,6-trinitrotoluene (TNT), 1,3,5-trinitro-1,3,5-triazinane (RDX), and pentaerythritol tetranitrate (PETN); peaks indicative of each compound were identified. Composite explosives, Comp B, Semtex 1A, and Semtex 1H were also analyzed, and peaks due to the explosive components of each sample were present in each spectrum. Mass spectral variability with laser fluence is discussed. The ability of the SPAMS system to identify explosive components in a single complex explosive particle ({approx}1 pg) without the need for consumables is demonstrated. SPAMS was also applied to the detection of Chemical Warfare Agent (CWA) simulants in the liquid and vapor phases. Liquid simulants for sarin, cyclosarin, tabun, and VX were analyzed; peaks indicative of each simulant were identified. Vapor phase CWA simulants were adsorbed onto alumina, silica, Zeolite, activated carbon, and metal powders which were directly analyzed using SPAMS. The use of metal powders as adsorbent materials was especially useful in the analysis of triethyl phosphate (TEP), a VX stimulant, which was undetectable using SPAMS in the liquid phase. The capability of SPAMS to detect high explosives and CWA simulants using one set of operational conditions is established.

  10. Energetic lanthanide complexes: coordination chemistry and explosives applications

    International Nuclear Information System (INIS)

    Metals are generally added to organic molecular explosives in a heterogeneous composite to improve overall heat and energy release. In order to avoid creating a mixture that can vary in homogeneity, energetic organic molecules can be directly bonded to high molecular weight metals, forming a single metal complex with Angstrom-scale separation between the metal and the explosive. To probe the relationship between the structural properties of metal complexes and explosive performance, a new series of energetic lanthanide complexes has been prepared using energetic ligands such as NTO (5-nitro-2,4-dihydro-1,2,4-triazole-3-one). These are the first examples of lanthanide NTO complexes where no water is coordinated to the metal, demonstrating novel control of the coordination environment. The complexes have been characterized by X-ray crystallography, NMR and IR spectroscopies, photoluminescence, and sensitivity testing. The structural and energetic properties are discussed in the context of enhanced blast effects and detection. Cheetah calculations have been performed to fine-tune physical properties, creating a systematic method for producing explosives with 'tailor made' characteristics. These new complexes will be benchmarks for further study in the field of metalized high explosives.

  11. Standoff detection of explosive residues on unknown surfaces

    Science.gov (United States)

    Van Neste, C. W.; Liu, Xunchen; Gupta, Manisha; Kim, Seonghwan; Tsui, Ying; Thundat, T.

    2012-06-01

    Standoff identification of explosive residues may offer early warnings to many hazards plaguing present and future military operations. The greatest challenge is posed by the need for molecular recognition of trace explosive compounds on real-world surfaces. Most techniques that offer eye-safe, long-range detection fail when unknown surfaces with no prior knowledge of the surface spectral properties are interrogated. Inhomogeneity in the surface concentration and optical absorption from background molecules can introduce significant reproducibility challenges for reliable detection when surface residue concentrations are below tens of micrograms per square centimeter. Here we present a coupled standoff technique that allows identification of explosive residues concentrations in the sub microgram per square centimeter range on real-world surfaces. Our technique is a variation of standoff photoacoustic spectroscopy merged with ultraviolet chemical photodecomposition for selective identification of explosives. We demonstrate the detection of standard military grade explosives including RDX, PETN, and TNT along with a couple of common compounds such as diesel and sugar. We obtain identification at several hundred nanograms per centimeter square at a distance of four meters.

  12. Explosive signatures: Pre & post blast

    Science.gov (United States)

    Bernier, Evan Thomas

    Manuscripts 1 and 2 of this dissertation both involve the pre-blast detection of trace explosive material. The first manuscript explores the analysis of human hair as an indicator of exposure to explosives. Field analysis of hair for trace explosives is quick and non-invasive, and could prove to be a powerful linkage to physical evidence in the form of bulk explosive material. Individuals tested were involved in studies which required handling or close proximity to bulk high explosives such as TNT, PETN, and RDX. The second manuscript reports the results of research in the design and application of canine training aids for non-traditional, peroxide-based explosives. Organic peroxides such as triacetonetriperoxide (TATP) and hexamethylenetriperoxidediamine (HMTD) can be synthesized relatively easily with store-bought ingredients and have become popular improvised explosives with many terrorist groups. Due to the hazards of handling such sensitive compounds, this research established methods for preparing training aids which contained safe quantities of TATP and HMTD for use in imprinting canines with their characteristic odor. Manuscripts 3 and 4 of this dissertation focus on research conducted to characterize pipe bombs during and after an explosion (post-blast). Pipe bombs represent a large percentage of domestic devices encountered by law enforcement. The current project has involved the preparation and controlled explosion of over 90 pipe bombs of different configurations in order to obtain data on fragmentation patterns, fragment velocity, blast overpressure, and fragmentation distance. Physical data recorded from the collected fragments, such as mass, size, and thickness, was correlated with the relative power of the initial device. Manuscript 4 explores the microstructural analysis of select pipe bomb fragments. Shock-loading of the pipe steel led to plastic deformation and work hardening in the steel grain structure as evidenced by optical microscopy and

  13. Theoretical Insight of Physical Adsorption for a Single Component Adsorbent + Adsorbate System: II. The Henry Region

    KAUST Repository

    Chakraborty, Anutosh

    2009-07-07

    The Henry coefficients of a single component adsorbent + adsorbate system are calculated from experimentally measured adsorption isotherm data, from which the heat of adsorption at zero coverage is evaluated. The first part of the papers relates to the development of thermodynamic property surfaces for a single-component adsorbent + adsorbate system1 (Chakraborty, A.; Saha, B. B.; Ng, K. C.; Koyama, S.; Srinivasan, K. Langmuir 2009, 25, 2204). A thermodynamic framework is presented to capture the relationship between the specific surface area (Ai) and the energy factor, and the surface structural and the surface energy heterogeneity distribution factors are analyzed. Using the outlined approach, the maximum possible amount of adsorbate uptake has been evaluated and compared with experimental data. It is found that the adsorbents with higher specific surface areas tend to possess lower heat of adsorption (ΔH°) at the Henry regime. In this paper, we have established the definitive relation between Ai and ΔH° for (i) carbonaceous materials, metal organic frameworks (MOFs), carbon nanotubes, zeolites + hydrogen, and (ii) activated carbons + methane systems. The proposed theoretical framework of At and AH0 provides valuable guides for researchers in developing advanced porous adsorbents for methane and hydrogen uptake. © 2009 American Chemical Society.

  14. Effect of Adsorbent Diameter on the Performance of Adsorption Refrigeration

    Institute of Scientific and Technical Information of China (English)

    黄宏宇; 何兆红; 袁浩然; 小林敬幸; 赵丹丹; 窪田光宏; 郭华芳

    2014-01-01

    Adsorbents are important components in adsorption refrigeration. The diameter of an adsorbent can af-fect the heat and mass transfer of an adsorber. The effect of particle diameter on effective thermal conductivity was investigated. The heat transfer coefficient of the refrigerant and the void rate of the adsorbent layer can also affect the effective thermal conductivity of adsorbents. The performance of mass transfer in the adsorber is better when pressure drop decreases. Pressure drop decreases with increasing permeability. The permeability of the adsorbent layer can be improved with increasing adsorbent diameter. The effect of adsorbent diameter on refrigeration output power was experimentally studied. Output power initially increases and then decreases with increasing diameter under different cycle time conditions. Output power increases with decreasing cycle time under similar diameters.

  15. A method for detecting explosives

    International Nuclear Information System (INIS)

    Bombs concealed in luggage have threatened human life and property throughout the world's traffic. The plastic explosives could not be checked by the X-ray detecting device. A method has been tested in the present work for non-destructive detection of explosives. A neutron generator and relevant apparatus have been used as a tool to find explosives, regardless of the bomb's shape and the packing materials. It seems that this method is a promising one because of the strong transmission ability of both the incident and output specific radiations and low background. (author) 4 figs.; 4 tabs

  16. Noise From Shallow Underwater Explosions

    Science.gov (United States)

    Soloway, Alexander G.

    Naval activities such as ordnance disposal, demolition and requisite training, can involve detonation of small explosive charges in shallow water that have the potential to harm nearby marine life. Measurements of the underwater sound generated by sub-surface explosions were collected as part of a naval training exercise. In this thesis the noise levels from these explosions will be investigated using peak pressure, sound exposure level and energy spectral density. Measurements of very-low frequency Scholte interface waves will also be presented and used to investigate elastic parameters in the sediment.

  17. Removal of Erythrosine B dye from water effluents using crop waste pumpkin seed hulls as adsorbent

    OpenAIRE

    Apostol, Laura Carmen; Ghinea, Cristina; Alves, M. M.; Gavrilescu, Maria

    2016-01-01

    Erythrosine B is widely used for coloring in various applications, especially in the food industry, despite its already proved toxicity and carcinogenicity. The agrowaste pumpkin seed hulls were applied as potential adsorbent for the removal of Erythrosine from aqueous solutions. Adsorption mechanism and kinetics were analyzed for design purposes. The seed hulls were characterized by specific techniques before and after dye retention. It was found that the attachment of Erythrosine B molecule...

  18. Antiferromagnets Structure in Adsorbed O2 Monolayers

    DEFF Research Database (Denmark)

    Nielsen, Mourits; McTague, J. P.

    1977-01-01

    Neutron diffraction from monolayers of O2 adsorbed on graphite shows structural arrangements similar to the dense planes of bulk O2. At monolayer completion and above, a magnetic superlattice reflection shows well-developed antiferromagnetic order for T ⩽ 10 K. The submonolayer phase also shows...

  19. Organosilicon Ion-Exchange and Complexing Adsorbents

    Institute of Scientific and Technical Information of China (English)

    M. Voronkov; N. Vlasova; Yu. Pozhidaev; L. Belousova

    2005-01-01

    @@ 1Introduction Modification of mineral synthetic or natural substrates by organosilicon G-functionally substituted monomers, copolycondensation of the latter with organic and organosilicon compounds, and hydrolytic polycondensation of these monomers are the most widely used methods of synthesis of organosilicon adsorbents.

  20. Dissecting the Wake of a Supernova Explosion

    Science.gov (United States)

    2007-01-01

    The elements and molecules that flew out of the Cassiopeia A star when it exploded about 300 years ago can be seen clearly for the first time in this plot of data, called a spectrum, taken by NASA's Spitzer Space Telescope. The spectrum, which was created by splitting light into its basic components, reveals the composition of gas and dust that were synthesized in the explosion. It also provides some of the best evidence yet that stellar explosions, called supernovae, were a significant source of fresh dust in the very young universe. Prior to these observations, nobody was certain where this early dust the same dust that ultimately made its way into future stars, planets and people came from. One of the most interesting features of the plot is a bump labeled 'Cassiopeia A dust feature.' This bump is actually the signature of a collection of dust composed of proto-silicates, silicon dioxide and iron oxide. The spectrum reveals that the brightness of the dust feature is correlated to that of argon gas (yellow vertical line at left), known to have been expelled and synthesized during the star's explosion. The fact that the dust is associated with the expelled gas, or ejecta, tells astronomers that this supernova manufactured new dust. Each of the three lines of this plot represents a different layer of the supernova remnant, with the top yellow and red line being the outermost layer. Similar correlations between gas and dust are also seen in the middle layer (green line). For example, neon gas correlates with dust composed of carbon and aluminum oxide.

  1. Study of plutonium adsorption by fibrous adsorbent

    International Nuclear Information System (INIS)

    Japan Atomic Energy Research Institute and Unitika Ltd. have been conducting, under a joint effort, development of an inorganic fibrous adsorbent (FAC), which is capable of adsorbing plutonium (Pu) contained in radioactive liquid waste and which is also able to contribute to reduction of the volume of α-waste by incineration. The fibrous adsorbent constitutes fibrous activated carbon of coal tar pitch derivative and has the following characteristics: (1) It has a large surface area. (2) Carbon constitutes more than 90% in the adsorbent; it is physically and chemically stable as an inorganic adsorbent; it is easy to be incinerated. (3) It is easy to be formed or molded into different shapes such as cartridges, and handling of the material is extremely easy. By using various kinds of Pu solution, we carried out tests and evaluations on the equilibrium adsorption quantity of Pu by the fibrous adsorbent, the adsorption property of the material by flow-through column test and the incineration property of the material in the cold test. The tests show that: (1) adsorption of Pu is the best with 0.8∼0.9 mg-Pu/g-FAC when the concentration of nitric acid is near 1 M; (2) as the concentration of nitric acid is increased, its adsorption capacity becomes poorer; (3) when Pu coexists with Uranium (U), the adsorption capacity becomes slightly inferior; (4) in the flow-through column test, no breakthrough of Pu was observed until the volume of Pu liquid becomes about 3 times larger than the column volume; (5) in the incineration tests in the cold test using a laboratory scale incinerator, no flying of particles or soot was observed; and (6) it is possible to get good incineration at 500 ∼ 600 degrees C. The above results show that, by using the fibrous adsorbent, it became possible to remove Pu from radioactive liquid waste by adsorption, to reduce the volume only to residual ash by incineration, and to reduce substantially the volume of α-waste

  2. Single- and multiphoton ionization processes in molecules

    International Nuclear Information System (INIS)

    This dissertation is theoretical in nature and can be separated into two main areas: (1) single- and multiphoton ionization studies of a novel photoelectron effect, and (2) single-photon ionization studies of simple clusters as models for adsorbate photoemission. The first area centers on the phenomenon of circular dichroism in photoelectron angular distributions (CDAD). CDAD is shown to exist from oriented linear molecules, adsorbed atoms, and aligned atoms and molecules in the gas phase. The calculations presented here are the first to demonstrate the experimental feasability of CDAD studies. CDAD is shown to be a measureable effect which exists because the photoelectron collection direction can break the symmetry of these otherwise highly symmetric systems. As a direct results of the work presented here, CDAD has now been observed experimentally. Coupled with resonantly enhanced multiphoton ionization (REMPI), CDAD is shown to be a powerful probe of unknown alignment in gas phase atomic and molecular samples. The second area of research focuses on the simple oriented molecules NiCO and NiN2 as models for the corresponding adsorbate systems. These simple models provide insight into features observed in the experimental angle-resolved photoemission spectra

  3. Explosive actuated valves

    Science.gov (United States)

    Cobb, Jr., Lawrence L.

    1983-01-01

    1. A device of the character described comprising the combination of a generally tubular housing having an end portion forming a chamber to receive the sensitive portion of an explosive squib, a plunger within said housing having an end portion exposed to said chamber, squib retaining means for engaging said housing and a said squib to releasably maintain the squib in close proximity to said plunger end portion including a retaining ring of fusible material spaced outwardly from and encircling at least part of a said squib and part of its sensitive portion for reception of heat from an external source prior to appreciable reception thereof by the sensitive portion of the squib, an annular compression spring bearing at one end against said housing for urging at least a portion of the squib retaining means and a said squib away from said housing and from said plunger end portion upon subjection of the fusible material to heat sufficient to melt at least a portion thereof, and guide means for said spring to maintain even expansion thereof as a said squib is being urged away from said housing.

  4. Explosive actuated valve

    Science.gov (United States)

    Byrne, Kenneth G.

    1983-01-01

    1. A device of the character described comprising the combination of a housing having an elongate bore and including a shoulder extending inwardly into said bore, a single elongate movable plunger disposed in said bore including an outwardly extending flange adjacent one end thereof overlying said shoulder, normally open conduit means having an inlet and an outlet perpendicularly piercing said housing intermediate said shoulder and said flange and including an intermediate portion intersecting and normally openly communicating with said bore at said shoulder, normally closed conduit means piercing said housing and intersecting said bore at a location spaced from said normally open conduit means, said elongate plunger including a shearing edge adjacent the other end thereof normally disposed intermediate both of said conduit means and overlying a portion of said normally closed conduit means, a deformable member carried by said plunger intermediate said flange and said shoulder and normally spaced from and overlying the intermediate portion of said normally open conduit means, and means on the housing communicating with the bore to retain an explosive actuator for moving said plunger to force the deformable member against the shoulder and extrude a portion of the deformable member out of said bore into portions of the normally open conduit means for plugging the same and to effect the opening of said normally closed conduit means by the plunger shearing edge substantially concomitantly with the plugging of the normally open conduit means.

  5. Explosive Contagion in Networks

    Science.gov (United States)

    Gómez-Gardeñes, J.; Lotero, L.; Taraskin, S. N.; Pérez-Reche, F. J.

    2016-01-01

    The spread of social phenomena such as behaviors, ideas or products is an ubiquitous but remarkably complex phenomenon. A successful avenue to study the spread of social phenomena relies on epidemic models by establishing analogies between the transmission of social phenomena and infectious diseases. Such models typically assume simple social interactions restricted to pairs of individuals; effects of the context are often neglected. Here we show that local synergistic effects associated with acquaintances of pairs of individuals can have striking consequences on the spread of social phenomena at large scales. The most interesting predictions are found for a scenario in which the contagion ability of a spreader decreases with the number of ignorant individuals surrounding the target ignorant. This mechanism mimics ubiquitous situations in which the willingness of individuals to adopt a new product depends not only on the intrinsic value of the product but also on whether his acquaintances will adopt this product or not. In these situations, we show that the typically smooth (second order) transitions towards large social contagion become explosive (first order). The proposed synergistic mechanisms therefore explain why ideas, rumours or products can suddenly and sometimes unexpectedly catch on.

  6. Furball Explosive Breakout Test

    Energy Technology Data Exchange (ETDEWEB)

    Carroll, Joshua David [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-08-05

    For more than 30 years the Onionskin test has been the primary way to study the surface breakout of a detonation wave. Currently the Onionskin test allows for only a small, one dimensional, slice of the explosive in question to be observed. Asymmetrical features are not observable with the Onionskin test and its one dimensional view. As a result, in 2011, preliminary designs for the Hairball and Furball were developed then tested. The Hairball used shorting pins connected to an oscilloscope to determine the arrival time at 24 discrete points. This limited number of data points, caused by the limited number of oscilloscope channels, ultimately led to the Hairball’s demise. Following this, the Furball was developed to increase the number of data points collected. Instead of shorting pins the Furball uses fiber optics imaged by a streak camera to determine the detonation wave arrival time for each point. The original design was able to capture the detonation wave’s arrival time at 205 discrete points with the ability to increase the number of data points if necessary.

  7. Disaster management following explosion.

    Science.gov (United States)

    Sharma, B R

    2008-01-01

    Explosions and bombings remain the most common deliberate cause of disasters involving large numbers of casualties, especially as instruments of terrorism. These attacks are virtually always directed against the untrained and unsuspecting civilian population. Unlike the military, civilians are poorly equipped or prepared to handle the severe emotional, logistical, and medical burdens of a sudden large casualty load, and thus are completely vulnerable to terrorist aims. To address the problem to the maximum benefit of mass disaster victims, we must develop collective forethought and a broad-based consensus on triage and these decisions must reach beyond the hospital emergency department. It needs to be realized that physicians should never be placed in a position of individually deciding to deny treatment to patients without the guidance of a policy or protocol. Emergency physicians, however, may easily find themselves in a situation in which the demand for resources clearly exceeds supply and for this reason, emergency care providers, personnel, hospital administrators, religious leaders, and medical ethics committees need to engage in bioethical decision-making. PMID:18522253

  8. The Cambrian explosion.

    Science.gov (United States)

    Briggs, Derek E G

    2015-10-01

    The sudden appearance of fossils that marks the so-called 'Cambrian explosion' has intrigued and exercised biologists since Darwin's time. In On the Origin of Species, Darwin made it clear that he believed that ancestral forms 'lived long before' their first fossil representatives. While he considered such an invisible record necessary to explain the level of complexity already seen in the fossils of early trilobites, Darwin was at a loss to explain why there were no corresponding fossils of these earlier forms. In chapter 9 of the Origin, entitled 'On the imperfection of the geological record', he emphasized the 'poorness of our palaeontological collections' and stated categorically that 'no organism wholly soft can be preserved'. Fortunately much has been discovered in the last 150 years, not least multiple examples of Cambrian and Precambrian soft-bodied fossils. We now know that the sudden appearance of fossils in the Cambrian (541-485 million years ago) is real and not an artefact of an imperfect fossil record: rapid diversification of animals coincided with the evolution of biomineralized shells. And although fossils in earlier rocks are rare, they are not absent: their rarity reflects the low diversity of life at this time, as well as the low preservation potential of Precambrian organisms (see Primer by Butterfield, in this issue). PMID:26439348

  9. XPS and XAS investigation of condensed and adsorbed n-octane on a Cu(110) surface

    CERN Document Server

    Weiss, K; Triguero, L; Ogasawara, H; Garnier, M G; Pettersson, L G M; Nilsson, A

    2003-01-01

    The electronic structure of n-octane adsorbed on Cu(110) is studied by using X-ray absorption spectroscopy (XAS) and X-ray photoelectron spectroscopy (XPS) in combination with cluster model calculations in the framework of density functional theory (DFT). The molecule is found to be well oriented on the surface, which is seen from the high degree of XAS dichroism. Saturated hydrocarbons are commonly considered to physisorb on metals such as Cu(110), but still the C 1s XAS spectra reveal large changes in the electronic structure of the adsorbed octane relative to the free molecule. We find that the XAS resonances corresponding to the molecular Rydberg-valence states are strongly quenched upon adsorption and that there is a significant hybridization of the molecular valence orbitals with the metal bands. In addition to a precise interpretation of the XAS spectra, we present details on the molecular orbital structure of the adsorbed octane molecule. We also discuss shifts in the relative binding energies of the ...

  10. Recent Progress in the Study of Single Molecule Chemistry at the Nanometer Length Scale and Picosecond Time Scale

    Science.gov (United States)

    van Duyne, Richard

    2015-03-01

    During the last few years, there has been an explosion of interest and activity in the field of plasmonics. The goal of plasmonics is to control and manipulate light on the nanometer length scale using the properties of the collective electronic excitations in noble metal films or nanoparticles, known as surface plasmons. An improved understanding of the interactions between adsorbed molecules and plasmonic nanostructures (i.e., molecular plasmonics) is having a significant impact in a number of research areas including electrochemistry, surface science, catalysis for energy conversion and storage, the materials science of nanoparticles, biomedical diagnostics, art conservation science, and nanolithography. In the first part of this lecture, I will provide some background material on the basic physical concepts underlying molecular plasmonics with an emphasis on surface-enhanced Raman spectroscopy (SERS), localized surface plasmon resonance (LSPR) spectroscopy, and tip-enhanced Raman spectroscopy (TERS). In the second part of this lecture, I will focus in on three recent advances in TERS which illustrate the power of this nanoscale vibrational spectroscopy. First, new insights into the nature of the relative intensity fluctuations in single molecule tip-enhanced Raman spectroscopy (SMTERS) will be discussed. Second, our current understanding of the adsorbate surface interactions involved in the low temperature (LT), ultrahigh vacuum (UHV) TERS of the Ag tip/Rhodamine 6G (R6G) /Ag(111) system will be described. Finally, an update on our new results in coupling ultrafast lasers with TERS. This last topic illuminates a path forward toward the goal of understanding chemistry at the space-time limit.

  11. Suppression of stratified explosive interactions

    Energy Technology Data Exchange (ETDEWEB)

    Meeks, M.K.; Shamoun, B.I.; Bonazza, R.; Corradini, M.L. [Wisconsin Univ., Madison, WI (United States). Dept. of Nuclear Engineering and Engineering Physics

    1998-01-01

    Stratified Fuel-Coolant Interaction (FCI) experiments with Refrigerant-134a and water were performed in a large-scale system. Air was uniformly injected into the coolant pool to establish a pre-existing void which could suppress the explosion. Two competing effects due to the variation of the air flow rate seem to influence the intensity of the explosion in this geometrical configuration. At low flow rates, although the injected air increases the void fraction, the concurrent agitation and mixing increases the intensity of the interaction. At higher flow rates, the increase in void fraction tends to attenuate the propagated pressure wave generated by the explosion. Experimental results show a complete suppression of the vapor explosion at high rates of air injection, corresponding to an average void fraction of larger than 30%. (author)

  12. Explosive Blast Neuropathology and Seizures

    Directory of Open Access Journals (Sweden)

    S. Krisztian eKovacs

    2014-04-01

    Full Text Available Traumatic brain injury (TBI due to explosive blast exposure is a leading combat casualty. It is also implicated as a key contributor to war related mental health diseases. A clinically important consequence of all types of TBI is a high risk for development of seizures and epilepsy. Seizures have been reported in patients who have suffered blast injuries in the Global War on Terror but the exact prevalence is unknown. The occurrence of seizures supports the contention that explosive blast leads to both cellular and structural brain pathology. Unfortunately, the exact mechanism by which explosions cause brain injury is unclear, which complicates development of meaningful therapies and mitigation strategies. To help improve understanding, detailed neuropathological analysis is needed. For this, histopathological techniques are extremely valuable and indispensable. In the following we will review the pathological results, including those from immunohistochemical and special staining approaches, from recent preclinical explosive blast studies.

  13. Explosive plane-wave lens

    Science.gov (United States)

    Marsh, Stanley P.

    1988-01-01

    An explosive plane-wave air lens which enables a spherical wave form to be converted to a planar wave without the need to specially machine or shape explosive materials is described. A disc-shaped impactor having a greater thickness at its center than around its periphery is used to convert the spherical wave into a plane wave. When the wave reaches the impactor, the center of the impactor moves first because the spherical wave reaches the center of the impactor first. The wave strikes the impactor later in time as one moves radially along the impactor. Because the impactor is thinner as one moves radially outward, the velocity of the impactor is greater at the periphery than at the center. An acceptor explosive is positioned so that the impactor strikes the acceptor simultaneously. Consequently, a plane detonation wave is propagated through the acceptor explosive.

  14. Explosive Spot Joining of Metals

    Science.gov (United States)

    Bement, Laurence J. (Inventor); Perry, Ronnie B. (Inventor)

    1997-01-01

    The invention is an apparatus and method for wire splicing using an explosive joining process. The apparatus consists of a prebend, U-shaped strap of metal that slides over prepositioned wires. A standoff means separates the wires from the strap before joining. An adhesive means holds two ribbon explosives in position centered over the U-shaped strap. A detonating means connects to the ribbon explosives. The process involves spreading strands of each wire to be joined into a flat plane. The process then requires alternating each strand in alignment to form a mesh-like arrangement with an overlapped area. The strap slides over the strands of the wires. and the standoff means is positioned between the two surfaces. The detonating means then initiates the ribbon explosives that drive the strap to accomplish a high velocity. angular collision between the mating surfaces. This collision creates surface melts and collision bonding resulting in electron-sharing linkups.

  15. Phenomenological modelling of steam explosions

    International Nuclear Information System (INIS)

    During a hypothetical core meltdown accident, an important safety issue to be addressed is the potential for steam explosions. This paper presents analysis and modelling of experimental results. There are four observations that can be drawn from the analysis: (1) vapor explosions are suppressed by noncondensible gases generated by fuel oxidation, by high ambient pressure, and by high water temperatures; (2) these effects appear to be trigger-related in that an explosion can again be induced in some cases by increasing the trigger magnitude; (3) direct fuel liquid-coolant liquid contact can explain small scale fuel fragmentation; (4) heat transfer during the expansion phase of the explosion can reduce the work potential

  16. Nuclear explosions for peaceful purposes

    International Nuclear Information System (INIS)

    Theoretical and technological aspects as well as peaceful applications of nuclear explosions are discussed emphasizing on contained and cratering explosions. For both types of explosions phenomenology as well as the dimensions of cavity and chimney or of the crater and their predictability are described. As regards applications engineering applications, e.g., canal and harbour construction, industrial applications, e.g., oil reservoir stimulation, oil shale recovery, natural gas stimulation and storage, in-site mineral recovery, and scientific applications, e.g., in neutron physics and geophysics, are dealt with. Safety aspects are discussed considering air-blast effects, soil movement and radiological effects depending on the two types of explosions. Finally, several national programs are outlined

  17. Explosion modelling for complex geometries

    Science.gov (United States)

    Nehzat, Naser

    A literature review suggested that the combined effects of fuel reactivity, obstacle density, ignition strength, and confinement result in flame acceleration and subsequent pressure build-up during a vapour cloud explosion (VCE). Models for the prediction of propagating flames in hazardous areas, such as coal mines, oil platforms, storage and process chemical areas etc. fall into two classes. One class involves use of Computation Fluid Dynamics (CFD). This approach has been utilised by several researchers. The other approach relies upon a lumped parameter approach as developed by Baker (1983). The former approach is restricted by the appropriateness of sub-models and numerical stability requirements inherent in the computational solution. The latter approach raises significant questions regarding the validity of the simplification involved in representing the complexities of a propagating explosion. This study was conducted to investigate and improve the Computational Fluid Dynamic (CFD) code EXPLODE which has been developed by Green et al., (1993) for use on practical gas explosion hazard assessments. The code employs a numerical method for solving partial differential equations by using finite volume techniques. Verification exercises, involving comparison with analytical solutions for the classical shock-tube and with experimental (small-scale, medium and large-scale) results, demonstrate the accuracy of the code and the new combustion models but also identify differences between predictions and the experimental results. The project has resulted in a developed version of the code (EXPLODE2) with new combustion models for simulating gas explosions. Additional features of this program include the physical models necessary to simulate the combustion process using alternative combustion models, improvement to the numerical accuracy and robustness of the code, and special input for simulation of different gas explosions. The present code has the capability of

  18. NMR study of the orientational behavior of hydrogen adsorbed on graphite

    International Nuclear Information System (INIS)

    NMR has been used to study the orientational behavior of registered lattices of ortho-H2 and para-D2 molecules adsorbed on graphite in the range 1.3--4.2 K. The results show a weak crystal field (0.56 K for o-H2 and 2.4 K for p-D2). In addition, p-D2 molecules experience a temperature-dependent molecular field arising from electrostatic quadrupole-quadrupole interactions. No orientational ordering occurs down to 1.3 K, a factor of 2 below the mean-field transition temperature

  19. Multistage reaction pathways in detonating high explosives

    Energy Technology Data Exchange (ETDEWEB)

    Li, Ying [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States); Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439 (United States); Kalia, Rajiv K.; Nakano, Aiichiro; Nomura, Ken-ichi; Vashishta, Priya [Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242 (United States)

    2014-11-17

    Atomistic mechanisms underlying the reaction time and intermediate reaction products of detonating high explosives far from equilibrium have been elusive. This is because detonation is one of the hardest multiscale physics problems, in which diverse length and time scales play important roles. Here, large spatiotemporal-scale reactive molecular dynamics simulations validated by quantum molecular dynamics simulations reveal a two-stage reaction mechanism during the detonation of cyclotrimethylenetrinitramine crystal. Rapid production of N{sub 2} and H{sub 2}O within ∼10 ps is followed by delayed production of CO molecules beyond ns. We found that further decomposition towards the final products is inhibited by the formation of large metastable carbon- and oxygen-rich clusters with fractal geometry. In addition, we found distinct unimolecular and intermolecular reaction pathways, respectively, for the rapid N{sub 2} and H{sub 2}O productions.

  20. Multistage reaction pathways in detonating high explosives

    International Nuclear Information System (INIS)

    Atomistic mechanisms underlying the reaction time and intermediate reaction products of detonating high explosives far from equilibrium have been elusive. This is because detonation is one of the hardest multiscale physics problems, in which diverse length and time scales play important roles. Here, large spatiotemporal-scale reactive molecular dynamics simulations validated by quantum molecular dynamics simulations reveal a two-stage reaction mechanism during the detonation of cyclotrimethylenetrinitramine crystal. Rapid production of N2 and H2O within ∼10 ps is followed by delayed production of CO molecules beyond ns. We found that further decomposition towards the final products is inhibited by the formation of large metastable carbon- and oxygen-rich clusters with fractal geometry. In addition, we found distinct unimolecular and intermolecular reaction pathways, respectively, for the rapid N2 and H2O productions

  1. Simulation Analysis of Indoor Gas Explosion Damage

    Institute of Scientific and Technical Information of China (English)

    钱新明; 陈林顺; 冯长根

    2003-01-01

    The influence factors and process of indoor gas explosion are studied with AutoReaGas explosion simulator. The result shows that venting pressure has great influence on the indoor gas explosion damage. The higher the venting pressure is, the more serious the hazard consequence will be. The ignition location has also evident effect on the gas explosion damage. The explosion static overpressure would not cause major injury to person and serious damage to structure in the case of low venting pressure (lower than 2 kPa). The high temperature combustion after the explosion is the major factor to person injury in indoor gas explosion accidents.

  2. Microbial remediation of explosive waste.

    Science.gov (United States)

    Singh, Baljinder; Kaur, Jagdeep; Singh, Kashmir

    2012-05-01

    Explosives are synthesized globally mainly for military munitions. Nitrate esters, such as GTN and PETN, nitroaromatics like TNP and TNT and nitramines with RDX, HMX and CL20, are the main class of explosives used. Their use has resulted in severe contamination of environment and strategies are now being developed to clean these substances in an economical and eco-friendly manner. The incredible versatility inherited in microbes has rendered these explosives as a part of the biogeochemical cycle. Several microbes catalyze mineralization and/or nonspecific transformation of explosive waste either by aerobic or anaerobic processes. It is likely that ongoing genetic adaptation, with the recruitment of silent sequences into functional catabolic routes and evolution of substrate range by mutations in structural genes, will further enhance the catabolic potential of bacteria toward explosives and ultimately contribute to cleansing the environment of these toxic and recalcitrant chemicals. This review summarizes information on the biodegradation and biotransformation pathways of several important explosives. Isolation, characterization, utilization and manipulation of the major detoxifying enzymes and the molecular basis of degradation are also discussed. This may be useful in developing safer and economic microbiological methods for clean up of soil and water contaminated with such compounds. The necessity of further investigations concerning the microbial metabolism of these substances is also discussed. PMID:22497284

  3. Tagging of Explosives for Detection

    Directory of Open Access Journals (Sweden)

    J. S. Gharia

    2000-01-01

    Full Text Available This paper gives the results of a study on estimation of shelf life of2,3-dimethyI2,3-dinitrobutane (DMNB-tagged RDX and PETN expiosives by monitoring DMNB depletion by high performanceliquid chromatography and simultaneously recording the detectability of the tagged explosive composition using explosive vapoUf detector Model-97 HS. DMNB was incorporated in the explosive using methanol as solvent for DMNB and the explosive compositions were stored at 35,55 and 75 °C over a long period. Methods developed for preparing the homogeneously tagged composition with DMNB at 0.5 per cent level and for the analysis ofDMNB for ensuring homogeneity of DMNB in the composition are described. The results show no change in compatibility and sensitivity on the incorporation of DMNB in the explosive. Estimation of shelf life of DMNB in the explosive was done for a period of storage of 202-304 days at different temperatures.

  4. Explosive Characteristics of Carbonaceous Nanoparticles

    Science.gov (United States)

    Turkevich, Leonid; Fernback, Joseph; Dastidar, Ashok

    2013-03-01

    Explosion testing has been performed on 20 codes of carbonaceous particles. These include SWCNTs (single-walled carbon nanotubes), MWCNTs (multi-walled carbon nanotubes), CNFs (carbon nanofibers), graphene, diamond, fullerene, carbon blacks and graphites. Explosion screening was performed in a 20 L explosion chamber (ASTM E1226-10 protocol), at a (dilute) concentration of 500 g/m3, using a 5 kJ ignition source. Time traces of overpressure were recorded. Samples exhibited overpressures of 5-7 bar, and deflagration index KSt = V1/3 (dp/pt)max ~ 10 - 80 bar-m/s, which places these materials in European Dust Explosion Class St-1 (similar to cotton and wood dust). There was minimal variation between these different materials. The explosive characteristics of these carbonaceous powders are uncorrelated with particle size (BET specific surface area). Additional tests were performed on selected materials to identify minimum explosive concentration [MEC]. These materials exhibit MEC ~ 101 -102 g/m3 (lower than the MEC for coals). The concentration scans confirm that the earlier screening was performed under fuel-rich conditions (i.e. the maximum over-pressure and deflagration index exceed the screening values); e.g. the true fullerene KSt ~ 200 bar-m/s, placing it borderline St-1/St-2. Work supported through the NIOSH Nanotechnology Research Center (NTRC)

  5. Hydrocarbon production with nuclear explosives

    International Nuclear Information System (INIS)

    The tremendous energy of nuclear explosives and the small dimensions of the explosive package make an ideal combination for drill-hole explosive emplacement in deep, thick hydrocarbon deposits. Potential applications exist in fracturing low permeability natural-gas and petroleum formations for stimulating production, fracturing oil shale to permit in situ retorting, and creating storage chimneys for natural gas, liquefied petroleum gas, petroleum, petroleum products, helium, and other fluids. Calculations show, for example, that less than 100 shots per year would be needed to stabilize the natural gas reserves to production ratio. Under the Government-industry Plowshare program, two experiments, Projects Gasbuggy and Rulison, were conducted to stimulate natural gas production from low-permeability formations. Incomplete information indicates that both were technically successful. Potential problems associated with the use of nuclear explosives for underground engineering applications are radioactive contamination, maximum yield limitations, high costs of detonating contained nuclear explosives, and adverse public opinion. Results at Project Gasbuggy and other considerations indicated that the problem of radioactive contamination was about as predicted and not an insurmountable one. Also, it was demonstrated that shots at adequate depths could be detonated without appreciable damage to existing surface and subsurface buildings, natural features, and equipment. However, costs must be reduced and the public must be better informed before these techniques can be widely used in field operations. On the basis of present knowledge, the potential of nuclear-explosive stimulation of hydrocarbon production appears good. Additional field experiments will be required to adequately explore that potential. (author)

  6. Photoelectron diffraction studies of small adsorbates on single crystal surfaces

    CERN Document Server

    Pascal, M

    2002-01-01

    The structural determination of small molecules adsorbed on single crystal surfaces has been investigated using scanned energy mode photoelectron diffraction (PhD). The experimental PhD data were compared to theoretical models using a simulation program based on multiple scattering calculations. Three adsorption systems have been examined on Ag(110), Cu(110) and Cu(111) crystals. The structure of the (2x1)-O adsorption phase on Ag(110) revealed that the O atoms occupied the long bridge site and are almost co-planar with the top layer of Ag atoms. The best agreement between multiple scattering theory and experiment has been obtained for a missing-row (or equivalently an 'added- row') reconstruction. Alternative buckled-row and unreconstructed surface models can be excluded. The adsorption of the benzoate species on Cu(110) has been found to occur via the carboxylate group. The molecules occupy short bridge sites with the O atoms being slightly displaced from atop sites and are aligned along the close-packed a...

  7. Surface geometry of tryptophan adsorbed on gold colloidal nanoparticles

    Science.gov (United States)

    Hussain, Shafqat; Pang, Yoonsoo

    2015-09-01

    Two distinct surface-enhanced Raman (SER) spectra of tryptophan depending on the surface adsorption geometry were obtained by using colloidal gold nanoparticles reduced by borohydride and citrate ions. According to the vibrational assignments based on DFT simulations, the SER spectra of tryptamine and 3-indolepropionic acid, and the pH dependence of tryptophan SER spectrum, we found that some indole ring vibrations are very sensitive to the surface adsorption geometry of the molecules. With citrate-reduced gold colloids, tryptophan and related molecules mainly adsorb via the protonated amine group while maintaining a perpendicular geometry of the indole ring to the surface. However, a flat geometry of the indole ring to the surface is preferred on the borohydride-reduced gold colloids where the surface adsorption occurs mainly through the indole ring π electrons. By comparing our results with previous reports on the SER spectra of tryptophan on various silver and gold surfaces, we propose a general adsorption model of tryptophan on metal nanosurfaces.

  8. UV excimer laser photoproducts from absorbing and transparent surfaces covered by aluminum alkyl adsorbates

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Y.; Stuke, M. (Max-Planck-Institut fuer Biophysikalische Chemie, Goettingen (Germany, F.R.))

    1989-06-01

    Neutral atomic and molecular species, generated upon the interaction of UV excimer laser light with Al-alkyl/substrate interfaces, are detected by single-shot dye laser mass spectroscopy. The molecules studied at 308, 248, and 193 nm are trimethylaluminum (TMA), triethylaluminum (TEA), and triisobutylaluminum (TIBA). The substrate is either n-type Si(100) or SiO{sub 2} (quartz). The major aluminum-containing species detected are Al atoms and AlH and AlCH{sub 3} molecules. Their relative abundance is shown to depend on the absorbate molecule and the wavelength chosen. Marked differences are observed between the case of the Al-alkyls photolyzed under collision-free conditions in the gas phase and when these molecules are adsorbed to a substrate.

  9. Detection of Chemical Precursors of Explosives

    Science.gov (United States)

    Li, Jing

    2012-01-01

    Certain selected chemicals associated with terrorist activities are too unstable to be prepared in final form. These chemicals are often prepared as precursor components, to be combined at a time immediately preceding the detonation. One example is a liquid explosive, which usually requires an oxidizer, an energy source, and a chemical or physical mechanism to combine the other components. Detection of the oxidizer (e.g. H2O2) or the energy source (e.g., nitromethane) is often possible, but must be performed in a short time interval (e.g., 5 15 seconds) and in an environment with a very small concentration (e.g.,1 100 ppm), because the target chemical(s) is carried in a sealed container. These needs are met by this invention, which provides a system and associated method for detecting one or more chemical precursors (components) of a multi-component explosive compound. Different carbon nanotubes (CNTs) are loaded (by doping, impregnation, coating, or other functionalization process) for detecting of different chemical substances that are the chemical precursors, respectively, if these precursors are present in a gas to which the CNTs are exposed. After exposure to the gas, a measured electrical parameter (e.g. voltage or current that correlate to impedance, conductivity, capacitance, inductance, etc.) changes with time and concentration in a predictable manner if a selected chemical precursor is present, and will approach an asymptotic value promptly after exposure to the precursor. The measured voltage or current are compared with one or more sequences of their reference values for one or more known target precursor molecules, and a most probable concentration value is estimated for each one, two, or more target molecules. An error value is computed, based on differences of voltage or current for the measured and reference values, using the most probable concentration values. Where the error value is less than a threshold, the system concludes that the target

  10. Sulfur removal from fuel using zeolites/polyimide mixed matrix membrane adsorbents

    International Nuclear Information System (INIS)

    Graphical abstract: Membrane adsorption process is proposed for sulfur removal. Three-dimensional network structure is key to fulfill adsorption function of MMMs, which adsorption/desorption behavior is markedly related with binding force with sulfur molecules. Highlights: ► Membrane adsorption process is proposed for sulfur removal. ► Three-dimensional network structure of MMMs is key to fulfill adsorption function. ► Adsorption/desorption behavior is markedly related with binding force. - Abstract: A novel membrane adsorption process was proposed for the sulfur removal from fuels. The mixed matrix membranes (MMMs) adsorbents composed of polyimide (PI) and various Y zeolites were prepared. By the detailed characterization of FT-IR, morphology, thermal and mechanical properties of MMMs adsorbents, combining the adsorption and desorption behavior research, the process–structure–function relationship was discussed. Field-emission scanning electron microscope (FESEM) images show that the functional particles are incorporated into the three-dimensional network structure. MMMs adsorbents with 40% of zeolites content possess better physical properties, which was confirmed by mechanical strength and thermo stability analysis. Influence factors including post-treatment, content of incorporated zeolites, adsorption time, temperature, initial sulfur concentration as well as sulfur species on the adsorption performance of MMMs adsorbents have been evaluated. At 4 wt.% zeolites content, adsorption capacity for NaY/PI, AgY/PI and CeY/PI MMMs adsorbents come to 2.0, 7.5 and 7.9 mg S/g, respectively. And the regeneration results suggest that the corresponding spent membranes can recover about 98%, 90% and 70% of the desulfurization capacity, respectively. The distinct adsorption and desorption behavior of MMMs adsorbents with various functional zeolites was markedly related with their various binding force and binding mode with sulfur compounds.

  11. pH Dependence of Adsorbed Fibrinogen Conformation and Its Effect on Platelet Adhesion.

    Science.gov (United States)

    Hu, Yu; Jin, Jing; Liang, Haojun; Ji, Xiangling; Yin, Jinghua; Jiang, Wei

    2016-04-26

    Quartz crystal microbalance with dissipation (QCM-D) and dual polarization interferometry (DPI) were used to investigate fibrinogen (Fib) adsorption behavior on different surfaces by changing the pH value. Moreover, integrin adhesion to the adsorbed Fibs was studied using DPI. Qualitative and quantitative studies of platelet adhesion to the adsorbed Fibs were performed using scanning electron microscopy (SEM), confocal laser scanning microscope (CLSM), and released lactate dehydrogenase (LDH) assay. Experimental results indicated that the conformation and orientation of the absorbed Fibs depended on surface property and pH cycling. For the hydrophilic surface, Fibs adsorbed at pH 7.4 and presented a αC-hidden orientation. As a result, no integrin adhesion was observed, and a small number of platelets were adhered because the αC-domains were hidden under the Fib molecule. By changing the rinsing solution pH from 7.4 to 3.2 and then back to 7.4, the adsorbed Fib orientation became αC-exposed via the transformation of Fib conformation during pH cycling. Therefore, integrin adhesion was more likely to occur, and more platelets were adhered and activated. For the hydrophobic surface, the adsorbed Fibs became more spread and stretched due to the strong interaction between the Fibs and surface. αC-exposed orientation remained unchanged when the rinsing solution pH changed from 7.4 to 3.2 and then back to 7.4. Therefore, a large number of integrins and platelets were adhered to the adsorbed Fibs, and almost all of the adhered platelets were activated. PMID:27035056

  12. Development of XZ-1200 ripple-bed iodine adsorber

    International Nuclear Information System (INIS)

    The structure and specifications of XZ-1200 ripple-bed iodine adsorbers are described in detail. The performance of the adsorbers in use in Daya Bay NPP are presented and compared with that of the French ones

  13. Mechanism of the Ammonia Molecules Protonation on the Naturally Oxidized Silicon Surface

    Directory of Open Access Journals (Sweden)

    F.A. Ptashchenko

    2015-10-01

    Full Text Available The protonation of a single ammonia molecule in the presence of several (1-5 water molecules on the surface of the hydroxylated β-cristobalite surface was studied by means of density functional method with the potential B3LYP using 6-311 ++ g (d, p basis set in the cluster approximation. The important role of surface OH-groups and H2O molecules in this process is shown. The energy required for the ammonia molecule protonation decreases with the number of adsorbed H2O molecules in the vicinity of this molecule, and the protonation becomes energetically favorable when the adsorbed water molecules form more than one layer. The phenomenon of Si natural surface charging in wet ammonia vapors can also be explained by protonation of NH3 molecules.

  14. Removal of micropollutants from water by nanocomposite membrane adsorbers

    OpenAIRE

    Niedergall, K.; Bach, M.; Hirth, T.; Tovar, G.E.M.; Schiestel, T.

    2014-01-01

    Nanoscaled spheric polymer adsorbers with a variety of chemical surface functionalities were synthesized by miniemulsion polymerization and inverse miniemulsion polymerization. The nanospheres were embedded in polyethersulfone (PES) matrices by a wet-phase inversion process to form nanocomposite membrane adsorbers. The resulting membrane adsorbers were characterized by scanning electron microscopy (SEM), pore size measurements, water flux measurements and various adsorption experiments. The m...

  15. Characterising electrospun nanofibre adsorbents for bioprocessing

    OpenAIRE

    Dods, S. R.

    2016-01-01

    Biopharmaceutical manufacturing is one of largest sectors in the world and purification steps are expensive. Packed-bed resins are widely used, but are limited by diffusion mass transfer. Convective mass transfer media offer improved productivities using high flowrates. Electrospun nanofibres are a non-woven with an open structure and high surface area. Cellulose acetate was electrospun into reproducible adsorbents and activation methodologies were evaluated. Aldehyde activation caused degrad...

  16. Green Adsorbents for Wastewaters: A Critical Review

    Directory of Open Access Journals (Sweden)

    George Z. Kyzas

    2014-01-01

    Full Text Available One of the most serious environmental problems is the existence of hazardous and toxic pollutants in industrial wastewaters. The major hindrance is the simultaneous existence of many/different types of pollutants as (i dyes; (ii heavy metals; (iii phenols; (iv pesticides and (v pharmaceuticals. Adsorption is considered to be one of the most promising techniques for wastewater treatment over the last decades. The economic crisis of the 2000s led researchers to turn their interest in adsorbent materials with lower cost. In this review article, a new term will be introduced, which is called “green adsorption”. Under this term, it is meant the low-cost materials originated from: (i agricultural sources and by-products (fruits, vegetables, foods; (ii agricultural residues and wastes; (iii low-cost sources from which most complex adsorbents will be produced (i.e., activated carbons after pyrolysis of agricultural sources. These “green adsorbents” are expected to be inferior (regarding their adsorption capacity to the super-adsorbents of previous literature (complex materials as modified chitosans, activated carbons, structurally-complex inorganic composite materials etc., but their cost-potential makes them competitive. This review is a critical approach to green adsorption, discussing many different (maybe in some occasions doubtful topics such as: (i adsorption capacity; (ii kinetic modeling (given the ultimate target to scale up the batch experimental data to fixed-bed column calculations for designing/optimizing commercial processes and (iii critical techno-economical data of green adsorption processes in order to scale-up experiments (from lab to industry with economic analysis and perspectives of the use of green adsorbents.

  17. Behavior of macromolecules in adsorbed layers

    Institute of Scientific and Technical Information of China (English)

    牟伯中[1; 姚恒申[2; 罗平亚[3

    2000-01-01

    A model for describing the behavior ot macromoiecuies in aosoroea layers is developed by introducing a concept of distribution density of layer thickness U based on stochastic process and probabilistic statistics. The molecular behavior of layers adsorbed on clay particle surfaces is discussed; the random distribution and its statistics of the layer thickness are given by incorporating experimental results with an ionic polyelectrolyte with the molecular weight of 1.08×106and chain charged density of 0.254.

  18. Indirect interactions of membrane-adsorbed cylinders

    OpenAIRE

    Weikl, Thomas R.

    2003-01-01

    Biological and biomimetic membranes often contain aggregates of embedded or adsorbed macromolecules. In this article, the indirect interactions of cylindrical objects adhering to a planar membrane are considered theoretically. The adhesion of the cylinders causes a local perturbation of the equilibrium membrane shape, which leads to membrane-mediated interactions. For a planar membrane under lateral tension, the interaction is repulsive for a pair of cylinders adhering to the same side of the...

  19. 76 FR 64974 - Commerce in Explosives; List of Explosive Materials (2011R-18T)

    Science.gov (United States)

    2011-10-19

    ... Explosive Materials dated November 17, 2010 (Docket No. ATF 42N, 75 FR 70291). Notice of List of Explosive... tetrazene hydrate]. Tetrazole explosives. Tetryl . Tetrytol. Thickened inorganic oxidizer salt...

  20. Effects of molecule anchoring and dispersion on nanoscopic friction under electrochemical control

    International Nuclear Information System (INIS)

    The application of electric fields is a promising strategy for in situ control of friction. While there have recently been many experimental studies on friction under the influence of electric fields, theoretical understanding is very limited. Recently, we introduced a simple theoretical model for friction under electrochemical conditions that focused on the interaction of a force microscope tip with adsorbed molecules whose orientation was dependent on the applied electric field. Here we focus on the effects of anchoring of the molecules on friction. We show that anchoring affects the intensity and width of the peak in the friction that occurs near a reorientation transition of adsorbed molecules, and explain this by comparing the strength of molecule–molecule and molecule–tip interactions. We derive a dispersion relation for phonons in the layer of adsorbed molecules and demonstrate that it can be used to understand important features of the frictional response. (paper)

  1. Band mapping of surface states vs. adsorbate coverage

    International Nuclear Information System (INIS)

    The theory of electron bands, which arises from basic quantum mechanical principles, has been the cornerstone of solid state physics for over 60 years. Simply put, an energy band is an electron state in a solid whose energy varies with its momentum (similar to, but with a more complicated dependence than, how a free electron's energy is proportional to its momentum squared). Much attention over the last 15 years has been given to the study of band structure of surfaces and interfaces, especially as the applications of these two-dimensional systems have become increasingly important to industry and science. The ultraESCA endstation at beamline 7.01 at the Advanced Light Source was developed for very high-energy - (∼50 meV) and angular - (12 photons/sec) makes the detailed study of the evolution of bands possible. The authors are interested in learning how, when one forms a chemical bond between a metal and an overlaying atom or molecule, the resulting charge transfer to or from the adsorbate affects the surface bands. In some cases of interest, intermediate coverages lead to different band structure than at the extremes of clean and saturated surfaces. Surfaces of tungsten are particularly interesting, as their atomic geometry has been shown to be exquisitely sensitive to both the surface vibrational and electronic properties. In this study, the authors looked at the surface bands of tungsten ((110) surface), as a function both of coverage and mass of overlaying atoms. The adsorbed atoms were hydrogen and the alkali atoms lithium and cesium

  2. Quasiparticle effects on tunneling currents a study of C2H4 adsorbed on the Si(001)-2x1 surface

    CERN Document Server

    Rignanese, G M; Louie, S G

    2000-01-01

    We present a first-principles calculation of the quasiparticle electronic structure of ethylene adsorbed on the dimer reconstructed Si(001)-(2 X 1) surface. Within the GW approximation, the self-energy corrections for the adsorbate states are found to be about 1.5 eV larger than those for the states derived from bulk silicon. The calculated quasiparticle band structure is in excellent agreement with photoemission spectra. Finally, the effects of the quasiparticle corrections on the scanning tunneling microscope images of the adsorbed molecules are shown to be important as the lowering of the C2H4 energy levels within GW strongly reduces their tunneling probability.

  3. THE INFLUENCE OF BARRIERS ON FLAME AND EXPLOSION WAVE IN GAS EXPLOSION

    Institute of Scientific and Technical Information of China (English)

    林柏泉; 周世宁; 张仁贵

    1998-01-01

    This paper researches into the influence of barriers on flame and explosion wave in gasexplosion on the basis of experiment. The result shows that the barrier is very important to thetransmission of flame and explosion wave in gas explosion. When there are barriers, the speed oftransmission would be very fast and shock wave will appear in gas explosion, which would in-crease gas explosion power. The result of research is very important to prevent gas explosion anddecrease the power of it.

  4. Safe explosives for shaped charges

    International Nuclear Information System (INIS)

    It was demonstrated that high-performance shaped charges could be developed using as the explosive charge mixtures of ingredients that are not, by themselves, considered explosives. At least one of the ingredients needed to be a liquid, stored separately, that could be quickly injected into the shaped charge cavity to generate the active explosive. Precision copper shaped charge cones in diameters of 65.2, 83.8, and 100.2 mm (about 2.6, 3.3, and 4.0 in.) were obtained and appropriate hardware was fabricated. It was demonstrated that 4 cone diameters of penetration were obtained in 255 BHN armor plate steel if the explosive charge was nitromethane or a combination of fine crystalline ammonium nitrate at a density of 1.0 Mg/m3 with nitromethane. However, when prilled ammonium nitrate was used with nitromethane, the jet failed to form. The shaped charges would be used to destroy the high explosive in a nuclear warhead in case of imminent enemy threat to the weapon

  5. Shock Initiation of Heterogeneous Explosives

    International Nuclear Information System (INIS)

    The fundamental picture that shock initiation in heterogeneous explosives is caused by the linking of hot spots formed at inhomogeneities was put forward by several researchers in the 1950's and 1960's, and more recently. Our work uses the computer hardware and software developed in the Advanced Simulation and Computing (ASC) program of the U.S. Department of Energy to explicitly include heterogeneities at the scale of the explosive grains and to calculate the consequences of realistic although approximate models of explosive behavior. Our simulations are performed with ALE-3D, a three-dimensional, elastic-plastic-hydrodynamic Arbitrary Lagrange-Euler finite-difference program, which includes chemical kinetics and heat transfer, and which is under development at this laboratory. We developed the parameter values for a reactive-flow model to describe the non-ideal detonation behavior of an HMX-based explosive from the results of grain-scale simulations. In doing so, we reduced the number of free parameters that are inferred from comparison with experiment to a single one - the characteristic defect dimension. We also performed simulations of the run to detonation in small volumes of explosive. These simulations illustrate the development of the reaction zone and the acceleration of the shock front as the flame fronts start from hot spots, grow, and interact behind the shock front. In this way, our grain-scale simulations can also connect to continuum experiments directly

  6. Explosion limits for combustible gases

    Institute of Scientific and Technical Information of China (English)

    TONG Min-ming; WU Guo-qing; HAO Ji-fei; DAI Xin-lian

    2009-01-01

    Combustible gases in coal mines are composed of methane, hydrogen, some multi-carbon alkane gases and other gases. Based on a numerical calculation, the explosion limits of combustible gases were studied, showing that these limits are related to the concentrations of different components in the mixture. With an increase of C4H10 and C6H14, the Lower ExplosionLimit (LEL) and Upper Explosion-Limit (UEL) of a combustible gas mixture will decrease clearly. For every 0.1% increase in C4H10 and C6H14, the LEL decreases by about 0.19% and the UEL by about 0.3%. The results also prove that, by increasing the amount of H2, the UEL of a combustible gas mixture will increase considerably. If the level of H2 increases by 0.1%, the UEL will increase by about 0.3%. However, H2 has only a small effect on the LEL of the combustible gas mixture. Our study provides a theoretical foundation for judging the explosion risk of an explosive gas mixture in mines.

  7. Physisorption versus chemisorption of oxygen molecules on Ag(100)

    Science.gov (United States)

    Mehlhorn, Michael; Morgenstern, Karina

    2016-04-01

    We compare the adsorption of oxygen molecules on Ag(100) at 60 K and at 100 K. At both temperatures, the molecules form islands. Differences between the species adsorbed at the two temperatures in both low-temperature scanning tunneling microscopy and inelastic electron tunneling spectroscopy are attributed to two different adsorption states, a chemisorbed state after 100 K adsorption and a physisorbed state after 60 K adsorption.

  8. Oxidation of monovacancies in graphene by oxygen molecules

    KAUST Repository

    Kaloni, Thaneshwor P.

    2011-10-14

    We study the oxidation of monovacancies in graphene by oxygen molecules using first principles calculations. In particular, we address the local magnetic moments which develop at monovacancies and show that they remain intact when a molecule is adsorbed such that the dangling carbon bonds are not fully saturated. However, the lowest energy configuration does not maintain dangling bonds and is found to be semiconducting. Our data can explain the experimentally observed behavior of graphene under exposure to an oxygen plasma.

  9. The Quiet Explosion

    Science.gov (United States)

    2008-07-01

    A European-led team of astronomers are providing hints that a recent supernova may not be as normal as initially thought. Instead, the star that exploded is now understood to have collapsed into a black hole, producing a weak jet, typical of much more violent events, the so-called gamma-ray bursts. The object, SN 2008D, is thus probably among the weakest explosions that produce very fast moving jets. This discovery represents a crucial milestone in the understanding of the most violent phenomena observed in the Universe. Black Hole ESO PR Photo 23a/08 A Galaxy and two Supernovae These striking results, partly based on observations with ESO's Very Large Telescope, will appear tomorrow in Science Express, the online version of Science. Stars that were at birth more massive than about 8 times the mass of our Sun end their relatively short life in a cosmic, cataclysmic firework lighting up the Universe. The outcome is the formation of the densest objects that exist, neutron stars and black holes. When exploding, some of the most massive stars emit a short cry of agony, in the form of a burst of very energetic light, X- or gamma-rays. In the early afternoon (in Europe) of 9 January 2008, the NASA/STFC/ASI Swift telescope discovered serendipitously a 5-minute long burst of X-rays coming from within the spiral galaxy NGC 2770, located 90 million light-years away towards the Lynx constellation. The Swift satellite was studying a supernova that had exploded the previous year in the same galaxy, but the burst of X-rays came from another location, and was soon shown to arise from a different supernova, named SN 2008D. Researchers at the Italian National Institute for Astrophysics (INAF), the Max-Planck Institute for Astrophysics (MPA), ESO, and at various other institutions have observed the supernova at great length. The team is led by Paolo Mazzali of INAF's Padova Observatory and MPA. "What made this event very interesting," says Mazzali, "is that the X-ray signal was very

  10. Role(s) of adsorbed water in the surface chemistry of environmental interfaces.

    Science.gov (United States)

    Rubasinghege, Gayan; Grassian, Vicki H

    2013-04-18

    The chemistry of environmental interfaces such as oxide and carbonate surfaces under ambient conditions of temperature and relative humidity is of great interest from many perspectives including heterogeneous atmospheric chemistry, heterogeneous catalysis, photocatalysis, sensor technology, corrosion science, and cultural heritage science. As discussed here, adsorbed water plays important roles in the reaction chemistry of oxide and carbonate surfaces with indoor and outdoor pollutant molecules including nitrogen oxides, sulfur dioxide, carbon dioxide, ozone and organic acids. Mechanisms of these reactions are just beginning to be unraveled and found to depend on the details of the reaction mechanism as well as the coverage of water on the surface. As discussed here, adsorbed water can: (i) alter reaction pathways and surface speciation relative to the dry surface; (ii) hydrolyze reactants, intermediates and products; (iii) enhance surface reactivity by providing a medium for ionic dissociation; (iv) inhibit surface reactivity by blocking sites; (v) solvate ions; (vi) enhance ion mobility on surfaces and (vii) alter the stability of surface adsorbed species. In this feature article, drawing on research that has been going on for over a decade on the reaction chemistry of oxide and carbonate surfaces under ambient conditions of temperature and relative humidity, a number of specific examples showing the multi-faceted roles of adsorbed water are presented. PMID:23417201

  11. Nitrogen-rich porous adsorbents for CO2 capture and storage.

    Science.gov (United States)

    Li, Pei-Zhou; Zhao, Yanli

    2013-08-01

    The construction of physical or chemical adsorbents for CO2 capture and sequestration (CCS) is a vital technology in the interim period on the way towards a sustainable low-carbon future. The search for efficient materials to satisfy the increasing demand for CCS has become extremely important. Porous materials, including porous silica, porous carbons, and newly developed metal-organic frameworks and porous organic polymers, possessing regular and well-defined porous geometry and having a high surface area and pore volume, have been widely studied for separations on laboratory scale. On account of the dipole-quadrupole interactions between the polarizable CO2 molecule and the accessible nitrogen site, the investigations have indicated that the incorporation of accessible nitrogen-donor groups into the pore walls of porous materials can improve the affinity to CO2 and increase the CO2 uptake capacity and selectivity. The CO2 -adsorption process based on solid nitrogen-rich porous adsorbents does generally not require heating of a large amount of water (60-70 wt%) for regeneration, while such a heating approach cannot be avoided in the regeneration of amine-based solution absorption processes. Thus, nitrogen-rich porous adsorbents show good regeneration properties without sacrificing high separation efficiency. As such, nitrogen-rich porous materials as highly promising CO2 adsorbents have been broadly fabricated and intensively investigated. This Focus Review highlights recent significant advances in nitrogen-rich porous materials for CCS. PMID:23744799

  12. Adsorption of prototypical amino acids on silica: Influence of the pre-adsorbed water multilayer

    Science.gov (United States)

    Remesal, Elena R.; Amaya, Javier; Graciani, Jesús; Márquez, Antonio M.; Sanz, Javier Fdez.

    2016-04-01

    We explore the interaction between acetic acid, some typical α-amino acids (α-AAs), and a fully hydroxylated (0001) surface of α-quartz by means of theoretical calculations based on the density functional theory (DFT) under periodic boundary conditions. The influence of microsolvation, represented by a water multilayer, and dispersion forces is analyzed. All the considered molecules strongly adsorb on the hydroxylated surface and prefer to adsorb molecularly. The inclusion of dispersion forces increases the interaction energies by 15-30 kJ/mol, without significant changes in structure and mode of adsorption except for histidine where the interaction is improved through protonation of the α-amine group. When the water multilayer is included a decrease in the surface-adsorbate interaction energies is observed. Also, some α-AAs, glycine and alanine, change their adsorption mode and, now, the more stable structure is the zwitterion. Adsorption as zwitterions is always favored with respect to molecular interaction when dispersion forces are taken into account. Comparing the energies of adsorbed and solvated α-AA zwitterions, it turns out that inclusion of dispersion forces predicts that solvated zwitterions are the lower energy configurations.

  13. Coulomb explosion of "hot spot"

    CERN Document Server

    Oreshkin, V I; Chaikovsky, S A; Artyomov, A P

    2016-01-01

    The study presented in this paper has shown that the generation of hard x rays and high-energy ions, which are detected in pinch implosion experiments, may be associated with the Coulomb explosion of the hot spot that is formed due to the outflow of the material from the pinch cross point. During the process of material outflow, the temperature of the hot spot plasma increases, and conditions arise for the plasma electrons to become continuously accelerated. The runaway of electrons from the hot spot region results in the buildup of positive space charge in this region followed by a Coulomb explosion. The conditions for the hot spot plasma electrons to become continuously accelerated have been revealed and estimates have been obtained for the kinetic energy of the ions generated by the Coulomb explosion.

  14. Evidence for Nearby Supernova Explosions

    CERN Document Server

    Benítez, N; Canelles, M; Benitez, Narciso; Maiz-Apellaniz, Jesus; Canelles, Matilde

    2002-01-01

    Supernova explosions are one of the most energetic--and potentially lethal--phenomena in the Universe. Scientists have speculated for decades about the possible consequences for life on Earth of a nearby supernova, but plausible candidates for such an event were lacking. Here we show that the Scorpius-Centaurus OB association, a group of young stars currently located at~130 parsecs from the Sun, has generated 20 SN explosions during the last 11 Myr, some of them probably as close as 40 pc to our planet. We find that the deposition on Earth of 60Fe atoms produced by these explosions can explain the recent measurements of an excess of this isotope in deep ocean crust samples. We propose that ~2 Myr ago, one of the SNe exploded close enough to Earth to seriously damage the ozone layer, provoking or contributing to the Pliocene-Pleistocene boundary marine extinction.

  15. Optimal dynamic detection of explosives

    Energy Technology Data Exchange (ETDEWEB)

    Moore, David Steven [Los Alamos National Laboratory; Mcgrane, Shawn D [Los Alamos National Laboratory; Greenfield, Margo T [Los Alamos National Laboratory; Scharff, R J [Los Alamos National Laboratory; Rabitz, Herschel A [PRINCETON UNIV; Roslund, J [PRINCETON UNIV

    2009-01-01

    The detection of explosives is a notoriously difficult problem, especially at stand-off distances, due to their (generally) low vapor pressure, environmental and matrix interferences, and packaging. We are exploring optimal dynamic detection to exploit the best capabilities of recent advances in laser technology and recent discoveries in optimal shaping of laser pulses for control of molecular processes to significantly enhance the standoff detection of explosives. The core of the ODD-Ex technique is the introduction of optimally shaped laser pulses to simultaneously enhance sensitivity of explosives signatures while reducing the influence of noise and the signals from background interferents in the field (increase selectivity). These goals are being addressed by operating in an optimal nonlinear fashion, typically with a single shaped laser pulse inherently containing within it coherently locked control and probe sub-pulses. With sufficient bandwidth, the technique is capable of intrinsically providing orthogonal broad spectral information for data fusion, all from a single optimal pulse.

  16. Explosive evaporation in solar flares

    Science.gov (United States)

    Fisher, George H.

    1987-01-01

    This paper develops a simple analytical model for the phenomenon of 'explosive evaporation' driven by nonthermal electron heating in solar flares. The model relates the electron energy flux and spectrum, plus details of the preflare atmosphere, to the time scale for explosive evaporation to occur, the maximum pressure and temperature to be reached, rough estimates for the UV pulse emission flux and duration, and the evolution of the blueshifted component of the soft X-ray lines. An expression is given for the time scale for buildup to maximum pressures and the onset of rapid motion of the explosively evaporating plasma. This evaporation can excite a rapid response of UV line and continuum emission. The emission lines formed in the plasma approach a given emissivity-weighted blueshift speed.

  17. Seismic coupling of nuclear explosions

    International Nuclear Information System (INIS)

    The new Giant Magnet Experimental Facility employing digital recording of explosion induced motion has been constructed and successfully tested. Particle velocity and piezoresistance gage responses can be measured simultaneously thus providing the capability for determining the multi-component stress-strain history in the test material. This capability provides the information necessary for validation of computer models used in simulation of nuclear underground testing, chemical explosion testing, dynamic structural response, earth penetration response, and etc. This report discusses fully coupled and cavity decoupled explosions of the same energy (0.622 kJ) were carried out as experiments to study wave propagation and attenuation in polymethylmethacrylate (PMMA). These experiments produced particle velocity time histories at strains from 2 x 10-3 to as low as 5.8 x 10-6. Other experiments in PMMA, reported recently by Stout and Larson8 provide additional particle velocity data to strains of 10-1

  18. Alkali-induced nanopatterning of Ag(110) surface mediated by molecular adsorbate

    Energy Technology Data Exchange (ETDEWEB)

    Mercurio, Giuseppe; Willenbockel, Martin; Weiss, Christian; Temirov, Ruslan; Subach, Sergey; Tautz, Stefan [Peter Gruenberg Institut (PGI-3), Forschungszentrum Juelich, 52425 Juelich (Germany); JARA-Fundamentals of Future Information Technology (Germany); Bauer, Oliver; Fiedler, Benjamin; Sokolowski, Moritz [Institute for Physical and Theoretical Chemistry, University of Bonn (Germany)

    2011-07-01

    It is known for decades that alkali metals initiate the restructuring of fcc metal surfaces resulting in a composite patterned morphology. On the other hand, co-adsorbed metal atoms and organic molecules often form extended 2D networks due to the metal-molecular coordination reaction. Here we report on a new type of structural modification of the molecule-substrate interface, which is not only restricted to self-assembly of the adsorbed metal atoms and molecules, but it also involves significant morphological reorganization of the metallic surface. In the experiments, potassium atoms are deposited on a monolayer of the long-range ordered PTCDA/Ag(110) phase. Subsequent annealing forces potassium atoms to intercalate under the molecular layer partially unbinding PTCDA from the substrate. The complex interaction between potassium, PTCDA and substrate induces a significant silver mass-transfer and leads to the appearance of 1D stripe-structures of K atoms and PTCDA molecules on a nanopatterned silver surface. Structural and electronic properties of this pattern were studied by means of NIXSW, XPS, LEED and LT-STM.

  19. Adsorbing H2S onto a single graphene sheet: A possible gas sensor

    International Nuclear Information System (INIS)

    The electronic structure of pristine graphene sheet and the resulting structure of adsorbing a single molecule of H2S on pristine graphene in three different sites (bridge, top, and hollow) are studied using the full potential linearized augmented plane wave method. Our calculations show that the adsorption of H2S molecule on the bridge site opens up a small direct energy gap of about 0.1 eV at symmetry point M, while adsorption of H2S on top site opens a gap of 0.3 eV around the symmetry point K. We find that adsorbed H2S onto the hollow site of pristine graphene sheet causes to push the conduction band minimum and the valence band maximum towards Fermi level resulting in a metallic behavior. Comparing the angular momentum decomposition of the atoms projected electronic density of states of pristine graphene sheet with that of H2S–graphene for three different cases, we find a significant influence of the location of the H2S molecule on the electronic properties especially the strong hybridization between H2S molecule and graphene sheet.

  20. Surface enhanced Raman scattering of new acridine based fluorophore adsorbed on silver electrode.

    Science.gov (United States)

    Solovyeva, Elena V; Myund, Liubov A; Denisova, Anna S

    2015-10-01

    4,5-Bis(N,N-di(2-hydroxyethyl)iminomethyl)acridine (BHIA) is a new acridine based fluoroionophore and a highly-selective sensor for cadmium ion. The direct interaction of the aromatic nitrogen atom with a surface is impossible since there are bulky substituents in the 4,5-positions of the acridine fragment. Nevertheless BHIA molecule shows a reliable SERS spectrum while adsorbed on a silver electrode. The analysis of SERS spectra pH dependence reveals that BHIA species adsorbed on a surface can exist in both non-protonated and protonated forms. The adsorption of BHIA from alkaline solution is accompanied by carbonaceous species formation at the surface. The intensity of such "carbon bands" turned out to be related with the supporting electrolyte (KCl) concentration. Upon lowering the electrode potential the SERS spectra of BHIA do not undergo changes but the intensity of bands decreases. This indicates that the adsorption mechanism on the silver surface is realized via aromatic system of acridine fragment. In case of such an adsorption mechanism the chelate fragment of the BHIA molecule is capable of interaction with the solution components. Addition of Cd(2+) ions to a system containing BHIA adsorbed on a silver electrode in equilibrium with the solution leads to the formation of BHIA/Cd(2+) complex which desorption causes the loss of SERS signal. PMID:25956332

  1. Surface enhanced Raman scattering of new acridine based fluorophore adsorbed on silver electrode

    Science.gov (United States)

    Solovyeva, Elena V.; Myund, Liubov A.; Denisova, Anna S.

    2015-10-01

    4,5-Bis(N,N-di(2-hydroxyethyl)iminomethyl)acridine (BHIA) is a new acridine based fluoroionophore and a highly-selective sensor for cadmium ion. The direct interaction of the aromatic nitrogen atom with a surface is impossible since there are bulky substituents in the 4,5-positions of the acridine fragment. Nevertheless BHIA molecule shows a reliable SERS spectrum while adsorbed on a silver electrode. The analysis of SERS spectra pH dependence reveals that BHIA species adsorbed on a surface can exist in both non-protonated and protonated forms. The adsorption of BHIA from alkaline solution is accompanied by carbonaceous species formation at the surface. The intensity of such "carbon bands" turned out to be related with the supporting electrolyte (KCl) concentration. Upon lowering the electrode potential the SERS spectra of BHIA do not undergo changes but the intensity of bands decreases. This indicates that the adsorption mechanism on the silver surface is realized via aromatic system of acridine fragment. In case of such an adsorption mechanism the chelate fragment of the BHIA molecule is capable of interaction with the solution components. Addition of Cd2+ ions to a system containing BHIA adsorbed on a silver electrode in equilibrium with the solution leads to the formation of BHIA/Cd2+ complex which desorption causes the loss of SERS signal.

  2. Removal of adsorbent particles od copper ions by Jet flotation

    International Nuclear Information System (INIS)

    The present study shows the results obtained on the removal of copper ions from synthetic effluents by using the adsorbent particles flotation technique (APF) in a Jet flotation cell (Jameson type). In a typical experimental run, a mineral with high quartz content was used as adsorbent particles in the adsorption and flotation experiments, to determine optimal pH conditions, adsorbent particles concentration; flotation reagents dosage and air/effluent flow ratio for applying in the Jet cell to maximize the efficiency of copper ions adsorptions and the removal of particles adsorbents containing the absorbed copper ions. The results indicate the at pH>7 and at adsorbent particles concentration of 2 kg.m-3, 99% of copper ions is adsorbed and, when the air/effluent flow ratio applied in the Jet cell is 0,2, 98% of absorbent particles containing the adsorbed copper ions is removed. (Author) 39 refs.

  3. Aging of the nanosized photochromic WO3 films and the role of adsorbed water in the photochromism

    Science.gov (United States)

    Gavrilyuk, A. I.

    2016-02-01

    Here it has been reported on aging of the nanosized WO3 film, which is revealed is continuous reduction of the photochromic sensitivity over time. Water molecules physically adsorbed on the film surface from ambient air form donor-acceptor and hydrogen bonds, changing gradually the adsorption state to chemisorption which prevents an access of organic molecules that serve as hydrogen donors by the photochromism. The mechanism of the process has been investigated and discussed. The role of water in the photochromism has been highlighted. The difference in the efficiency for being of a hydrogen donor in the photochromic process between water and organic molecules is discussed.

  4. ICPP custom dissolver explosion recovery

    International Nuclear Information System (INIS)

    This report discusses the recovery from the February 9, 1991 small scale explosion in a custom processing dissolver at the Idaho Chemical Processing Plant. Custom processing is a small scale dissolution facility which processes nuclear material in an economical fashion. The material dissolved in this facility was uranium metal, uranium oxides, and uranium/fissium alloy in nitric acid. The paper explained the release of fission material, and the decontamination and recovery of the fuel material. The safety and protection procedures were also discussed. Also described was the chemical analysis which was used to speculate the most probable cause of the explosion. (MB)

  5. Explosive coalescence of magnetic islands

    Science.gov (United States)

    Tajima, T.; Sakai, J.-I.

    1986-01-01

    Simulation results from both the EM collisionless particle code and the MHD particle code reveal an explosive reconnection process associated with nonlinear evolution of the coalescence instability. The explosive coalescence is a self-similar process of magnetic collapse, and ensuing amplitude oscillations in the magnetic and electrostatic energies and temperatures are modeled by an equation of motion for the scale factor in the Sagdeev potential. This phenomenon may explain the rapid energy release of a certain class of solar flares during their impulsive phase.

  6. System for detecting nuclear explosions

    International Nuclear Information System (INIS)

    Apparatus for detecting underground nuclear explosions is described that is comprised of an antenna located in the dielectric substance of a deep waveguide in the earth and adapted to detect low frequency electromagnetic waves generated by a nuclear explosion, the deep waveguide comprising the high conductivity upper sedimentary layers of the earth, the dielectric basement rock, and a high conductivity layer of basement rock due to the increased temperature thereof at great depths, and means for receiving the electromagnetic waves detected by said antenna means

  7. Tuning the Magnetic Anisotropy of Single Molecules.

    Science.gov (United States)

    Heinrich, Benjamin W; Braun, Lukas; Pascual, Jose I; Franke, Katharina J

    2015-06-10

    The magnetism of single atoms and molecules is governed by the atomic scale environment. In general, the reduced symmetry of the surrounding splits the d states and aligns the magnetic moment along certain favorable directions. Here, we show that we can reversibly modify the magnetocrystalline anisotropy by manipulating the environment of single iron(II) porphyrin molecules adsorbed on Pb(111) with the tip of a scanning tunneling microscope. When we decrease the tip-molecule distance, we first observe a small increase followed by an exponential decrease of the axial anisotropy on the molecules. This is in contrast to the monotonous increase observed earlier for the same molecule with an additional axial Cl ligand ( Nat. Phys. 2013 , 9 , 765 ). We ascribe the changes in the anisotropy of both species to a deformation of the molecules in the presence of the attractive force of the tip, which leads to a change in the d level alignment. These experiments demonstrate the feasibility of a precise tuning of the magnetic anisotropy of an individual molecule by mechanical control. PMID:25942560

  8. An ab-initio calculation of the Coulomb explosion of N2 after heavy-ion bombardment

    International Nuclear Information System (INIS)

    Self-consistent-field calculations for the total potential energy of highly ionized N2 molecules are presented. These calculations are compared to the experimentally observed energy released in the Coulomb explosion of ionized N2 molecules created after collision with fast heavy ions. The most important electronic states of the fragment ions are determined. (Auth.)

  9. Adsorption equilibria and kinetics for phenol and cresol onto polymeric adsorbents: Effects of adsorbents/adsorbates structure and interface

    International Nuclear Information System (INIS)

    Phenol and cresol (o-, m-, and p-) were selected as the adsorbates with different dipole moment (cresol > phenol, methyl being electron-drawing group) and solubility (phenol > cresol, methyl being hydrophobic group). Macropore polymers (NDA-1800 and XAD-4), hypercrosslinked polymers (NDA-100), and chemically modified adsorbents (NDA-150 and NDA-99), were comparatively used to investigate the adsorption properties including equilibria, thermodynamics and kinetics. First, all of the results about equilibria show that the adsorption data fit well to the Freundlich model. The adsorption capacity of NDA-99 and NDA-150 especially for phenol is larger in a certain extent than other three types of polymers. The hydrophobic interaction from large specific surface was mainly occurred, while the polar groups containing oxygen and amine markedly enhance the adsorption process via hydrogen interaction. Furthermore, the adsorption amount for NDA-99 and XAD-4 decrease linearly with the solubility of solutes tested. Then, the negative values of enthalpy demonstrate the predominantly exothermic and physical solid-extraction processes. Finally, the relatively more rapid adsorption process could be found onto NDA-150 than NDA-99, with the reason of the double larger pore size of the former. In conclusion, solubility of solute, together with surface area, pore size and modified groups, extremely exerts influences to the adsorption performances

  10. Structural, electronic, and magnetic properties of pristine and oxygen-adsorbed graphene nanoribbons

    International Nuclear Information System (INIS)

    The structural, electronic and magnetic properties of pristine and oxygen-adsorbed (3,0) zigzag and (6,1) armchair graphene nanoribbons have been investigated theoretically, by employing the ab initio pseudopotential method within the density functional scheme. The zigzag nanoribbon is more stable with antiferromagnetically coupled edges, and is semiconducting. The armchair nanoribbon does not show any preference for magnetic ordering and is semiconducting. The oxygen molecule in its triplet state is adsorbed most stably at the edge of the zigzag nanoribbon. The Stoner metallic behaviour of the ferromagnetic nanoribbons and the Slater insulating (ground state) behaviour of the antiferromagnetic nanoribbons remain intact upon oxygen adsorption. However, the local magnetic moment of the edge carbon atom of the ferromagnetic zigzag ribbon is drastically reduced, due to the formation of a spin-paired C-O bond.

  11. New catalysts and adsorbents on the basis of the InSb-CdTe semiconducting system

    International Nuclear Information System (INIS)

    The acid-base, adsorption, and catalytic properties of solid solutions and binary components of the InSb-CdTe system were studied. The nature, strength, and concentration of acid centers were determined. Changes in the concentration of acid centers under the action of gases (NO2 and NH3), gamma radiation, and composition variations were estimated. The experimental dependences, thermodynamic and kinetic adsorption characteristics, the electrophysical, acid-base, and other physicochemical characteristics of the adsorbents, and adsorption characteristic-composition phase diagrams were analyzed taking into account the electronic nature of adsorbate molecules to determine the mechanism and characteristics of adsorption processes depending on the conditions of adsorption and the composition of the system

  12. Lead-free primary explosives

    Science.gov (United States)

    Huynh, My Hang V.

    2010-06-22

    Lead-free primary explosives of the formula (cat).sub.Y[M.sup.II(T).sub.X(H.sub.2O).sub.6-X].sub.Z, where T is 5-nitrotetrazolate, and syntheses thereof are described. Substantially stoichiometric equivalents of the reactants lead to high yields of pure compositions thereby avoiding dangerous purification steps.

  13. Explosion mitigation by water mist

    NARCIS (Netherlands)

    Wal, R. van der; Cargill, S.; Longbottom, A.; Rhijnsburger, M.P.M.; Erkel, A.G. van

    2010-01-01

    The internal explosion of an anti-ship missile or stored ammunition is a potentially catastrophic threat for a navy vessel. These events generally cause heavy blast loading and fragments to perforate the ship structure. As a solution to reduce the blast loading, the compartment can be filled with wa

  14. Explosion-proof scintillation counter

    International Nuclear Information System (INIS)

    It is noted that measuring devices used in the research works conducted with the help of radioactive isotopes on the chemical industry installations dangerous from the point of view of explosions, especially on the installations of the petrochemistry industry, must not limit the exploitation safety of these installations. The said especially concerns with the Geiger-Mueller type counters and scintillation detectors, located immediately in the places of measurements on the installations and supplied by high voltage power supply. It has been shown that electronic circuits for the detector's signals processing and obtaining working voltages can be located out of the explosive dangerous premices, for example, in the car trailer. Description is given of the device, with the help of which explosion safety is provided for the serially produced scintillation counter with forced ventilation (counter of the VA-S-50 type). Due to this device application, the exploitation parameters of the counter do not go down and there is no need for any changes in its design. Description is given of the device for external power supply and control of the counter which can swich off the power supply in the case of an accident, dangerous from the point of view of violation of the explosion safety conditions. The device is described for providing service to 10 measuring chanels, mounted on the car trailer

  15. Experimental approach to explosive nucleosynthesis

    International Nuclear Information System (INIS)

    Recent development of experimental studies on explosive nucleosynthesis, especially the rapid proton process and the primordial nucleosynthesis were discussed with a stress on unstable nuclei. New development in the experimental methods for the nuclear astrophysics is also discussed which use unstable nuclear beams. (author)

  16. Excavation research with chemical explosives

    International Nuclear Information System (INIS)

    The US Army Engineer Nuclear Cratering Group (NCG) is located at the Lawrence Radiation Laboratory in Livermore, California. NCG was established in 1962 and assigned responsibility for technical program direction of the Corps of Engineers Nuclear Excavation Research Program. The major part of the experimental program has been the execution of chemical explosive excavation experiments. In the past these experiments were preliminary to planned nuclear excavation experiments. The experience gained and technology developed in accomplishing these experiments has led to an expansion of NCG's research mission. The overall research and development mission now includes the development of chemical explosive excavation technology to enable the Corps of Engineers to more economically accomplish Civil Works Construction projects of intermediate size. The current and future chemical explosive excavation experiments conducted by NCG will be planned so as to provide data that can be used in the development of both chemical and nuclear excavation technology. In addition, whenever possible, the experiments will be conducted at the specific sites of authorized Civil Works Construction Projects and will be designed to provide a useful portion of the engineering structures planned in that project. Currently, the emphasis in the chemical explosive excavation program is on the development of design techniques for producing specific crater geometries in a variety of media. Preliminary results of two such experiments are described in this paper; Project Pre-GONDOLA III, Phase III, Reservoir Connection Experiment; and a Safety Calibration Series for Project TUGBOAT, a small boat harbor excavation experiment

  17. Turbulent Combustion in SDF Explosions

    Energy Technology Data Exchange (ETDEWEB)

    Kuhl, A L; Bell, J B; Beckner, V E

    2009-11-12

    A heterogeneous continuum model is proposed to describe the dispersion and combustion of an aluminum particle cloud in an explosion. It combines the gas-dynamic conservation laws for the gas phase with a continuum model for the dispersed phase, as formulated by Nigmatulin. Inter-phase mass, momentum and energy exchange are prescribed by phenomenological models. It incorporates a combustion model based on the mass conservation laws for fuel, air and products; source/sink terms are treated in the fast-chemistry limit appropriate for such gasdynamic fields, along with a model for mass transfer from the particle phase to the gas. The model takes into account both the afterburning of the detonation products of the C-4 booster with air, and the combustion of the Al particles with air. The model equations were integrated by high-order Godunov schemes for both the gas and particle phases. Numerical simulations of the explosion fields from 1.5-g Shock-Dispersed-Fuel (SDF) charge in a 6.6 liter calorimeter were used to validate the combustion model. Then the model was applied to 10-kg Al-SDF explosions in a an unconfined height-of-burst explosion. Computed pressure histories are compared with measured waveforms. Differences are caused by physical-chemical kinetic effects of particle combustion which induce ignition delays in the initial reactive blast wave and quenching of reactions at late times. Current simulations give initial insights into such modeling issues.

  18. Underground nuclear explosions and earthquakes

    International Nuclear Information System (INIS)

    The stages that have marked the ways towards the interdiction of nuclear tests are reviewed. Although seismographic equipments have been greatly improved, it is shown that a separate detection of underground nuclear explosions from natural seismic vibrations is still quite uneasy. The use of nuclear loads for civil engineering still makes it more complicate to apply a treatee of interdiction of nuclear tests

  19. Molecular Ion Geometries from Inversion of Coulomb Explosion Imaging Data

    International Nuclear Information System (INIS)

    The inversion of Coulomb explosion imaging (CEI) data is made possible by means of a scheme termed the modified backward integration (MBI) method. This method allows one to analyze CEI data for a single Coulomb explosion event so as to infer the geometry of the relevant molecule or molecular ion. We outline the MBI scheme whose two key features are the use of a hyperspherical coordinate system and the change of the independent variable from time to the hyper-radial coordinate. We also test the method on simulated open-quote open-quote experimental close-quote close-quote data for idealized model species of known geometry, and then apply it to CEI data actually measured. copyright 1996 The American Physical Society

  20. Statistical estimation of loads from gas explosions

    OpenAIRE

    Høiset, Stian

    1998-01-01

    In the design of structures in the offshore and process industries, the possibility of a gas explosion must always be considered. This is usually incorporated by performing explosion simulations. However, estimations based on such calculations introduce uncertainties in the design process. The main uncertainties in explosion simulations are the assumption of the gas cloud,the location of the ignition point and the properties of the explosion simulator itself. In this thesis, we try to investi...

  1. On the HSAB based estimate of charge transfer between adsorbates and metal surfaces

    International Nuclear Information System (INIS)

    Graphical abstract: Left: molecule-to-metal electron charge transfer (ΔN) is proportional to the difference between the metal’s work function and molecular electronegativity. Right: correlation between the work function and explicitly DFT calculated ΔN. Highlights: ► HSAB based electron transfer parameter, ΔN, is analyzed for adsorbates on metal surfaces. ► ΔN gives reasonably estimated trends of charge transfer for atomic and molecular adsorbates. ► Adatom-metal bond strength is linearly proportional to metal-to-adatom charge transfer. ► DFT calculated adsorption energies of the N, O, and Cl adatoms on 11 different metals. ► DFT calculated work functions of low Miller index surfaces for 11 different metals. - Abstract: The applicability of the HSAB based electron charge transfer parameter, ΔN, is analyzed for molecular and atomic adsorbates on metal surfaces by means of explicit DFT calculations. For molecular adsorbates ΔN gives reasonable trends of charge transfer if work function is used for electronegativity of metal surface. For this reason, calculated work functions of low Miller index surfaces for 11 different metals are reported. As for reactive atomic adsorbates, e.g., N, O, and Cl, the charge transfer is proportional to the adatom valence times the electronegativity difference between the metal surface and the adatom, where the electronegativity of metal is represented by a linear combination of atomic Mulliken electronegativity and the work function of metal surface. It is further shown that the adatom-metal bond strength is linearly proportional to the metal-to-adatom charge transfer thus making the ΔN parameter a useful indicator to anticipate the corresponding adsorption energy trends.

  2. Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces

    Science.gov (United States)

    Aldahhak, H.; Schmidt, W. G.; Rauls, E.

    2015-11-01

    First principles calculations have been employed to investigate the adsorption of single PTCDA molecules on KCl(100) and NaCl(100) surfaces. The lateral and rotational diffusion barriers as well as the electronic and the geometric aspects of single PTCDA molecules adsorbed on planar terraces as well as at defective steps have been studied in detail.

  3. Hindered rotation of a copper phthalocyanine molecule on C60 : Experiments and molecular mechanics calculations

    NARCIS (Netherlands)

    Fendrich, M.; Wagner, Th.; Stöhr, M.; Möller, R.

    2006-01-01

    If copper phthalocyanine (CuPc) molecules are deposited on a Au(111) surface covered with a monolayer of C60, the molecules are found to adsorb individually onto the close-packed layer of C60. As the adsorption site of the CuPc is not symmetric with respect to the underlying C60 layer, the CuPc mole

  4. LEED crystallography studies of the structure of clean and adsorbate-covered Ir, Pt and Rh crystal surfaces

    International Nuclear Information System (INIS)

    There have only been a few Low Energy Electron Diffraction (LEED) intensity analyses carried out to determine the structure of molecules adsorbed on metal surfaces; most surface crystallography studies concentrated on the structure of clean unreconstructed or atomic adsorbate-covered transition metal faces. The few molecular adsorption systems already investigated by dynamical LEED are CO on Ni(100), Cu(100) and Pd(100) as well as C2H2 and C2H4 adsorbed on Pt(111). The emphasis of this thesis research has been to extend the applicability of LEED crystallography to the more complicated unit cells found in molecular overlayers on transition metals or in there constructed surfaces of clean transition metals

  5. LEED crystallography studies of the structure of clean and adsorbate-covered Ir, Pt and Rh crystal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Koestner, R.J.

    1982-08-01

    There have only been a few Low Energy Electron Diffraction (LEED) intensity analyses carried out to determine the structure of molecules adsorbed on metal surfaces; most surface crystallography studies concentrated on the structure of clean unreconstructed or atomic adsorbate-covered transition metal faces. The few molecular adsorption systems already investigated by dynamical LEED are CO on Ni(100), Cu(100) and Pd(100) as well as C/sub 2/H/sub 2/ and C/sub 2/H/sub 4/ adsorbed on Pt(111). The emphasis of this thesis research has been to extend the applicability of LEED crystallography to the more complicated unit cells found in molecular overlayers on transition metals or in there constructed surfaces of clean transition metals.

  6. Density-functional theory study of interactions between water and carbon monoxide adsorbed on platinum under electrochemical conditions

    Science.gov (United States)

    Santana, Juan A.; Ishikawa, Yasuyuki

    2009-08-01

    In the study of CO poisoning of the platinum-based hydrogen anode in the polymer electrolyte fuel cell, a key issue that has eluded our understanding is the interactions of CO adsorbed on Pt surfaces and solvent H 2O. Our density-functional theory calculations reveal a new interpretation of the adsorbed state of CO and its interaction with water under electrochemical conditions, which rationalizes the observed quantitative relationship between infrared intensities for adsorbed bridging CO (bridge) and water exhibiting a high-frequency O-H stretch (ca. 3650 cm -1). The theoretical modeling indicates that the observed feature is due to a water molecule firmly hydrogen-bonded to CO (bridge).

  7. 14 CFR 420.63 - Explosive siting.

    Science.gov (United States)

    2010-01-01

    ... 14 Aeronautics and Space 4 2010-01-01 2010-01-01 false Explosive siting. 420.63 Section 420.63... TRANSPORTATION LICENSING LICENSE TO OPERATE A LAUNCH SITE Responsibilities of a Licensee § 420.63 Explosive... the configuration of the launch site is in accordance with an explosive site plan, and that...

  8. 46 CFR 188.10-25 - Explosive.

    Science.gov (United States)

    2010-10-01

    ... release of gas and heat. Explosives are discussed in more detail in 49 CFR parts 171-179. ... 46 Shipping 7 2010-10-01 2010-10-01 false Explosive. 188.10-25 Section 188.10-25 Shipping COAST... Definition of Terms Used in This Subchapter § 188.10-25 Explosive. This term means a chemical compound...

  9. 33 CFR 401.67 - Explosive vessels.

    Science.gov (United States)

    2010-07-01

    ... 33 Navigation and Navigable Waters 3 2010-07-01 2010-07-01 false Explosive vessels. 401.67 Section... TRANSPORTATION SEAWAY REGULATIONS AND RULES Regulations Dangerous Cargo § 401.67 Explosive vessels. A vessel carrying explosives, either Government or commercial, as defined in the Dangerous Cargo Act of the...

  10. Adlayer structure of TCNQ molecules on Cu(111): an in situ STM study

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    In situ electrochemical scanning tunneling microscopy (STM) was employed to examine tetracyano- quinodimethane (TCNQ) layer adsorbed on Cu(111) electrode surface in 0.1 mol/L HClO4 solution. The TCNQ molecules are found to form highly-ordered long range adlayer with a (4×4) symmetry. Each TCNQ molecule is adsorbed on Cu(111) surface in flat-lying orientation. The molecules are preferentially aligned with their long axes in the [ ] di-rection. A structural model is proposed for the adlayer.

  11. Effects of polymer coating on the adsorption of gas molecules on carbon nanotube networks

    International Nuclear Information System (INIS)

    Functionalization of carbon nanotubes (CNTs) with polymers such as polyethyleneimine or nafion was found to not change the adsorption properties of gas molecules on CNTs, although functionalization can remarkably enhance the sensitivity of gas sensors. Charge transfer between adsorbed molecules and single-walled carbon nanotubes (SWCNTs) at defect sites causes a steep and nonlinear conductance change at low gas concentrations, while molecules physically adsorbed on the pristine surfaces result in the linear electrical responses at higher concentrations. In addition, the molecular binding energies at defect sites of SWCNTs were measured to be 0.61 eV for NO2 and 0.53 eV for NH3

  12. Laser Field Alignment of Organic Molecules on Semiconductor Surfaces: Toward Ultrafast Molecular Switches

    International Nuclear Information System (INIS)

    An ultrafast, nanoscale molecular switch is proposed, based on extension of the concept of nonadiabatic alignment to surface-adsorbed molecules. The switch consists of a conjugated organic molecule adsorbed onto a semiconducting surface and placed near a scanning tunneling microscope tip. A low-frequency, polarized laser field is used to switch the system by orienting the molecule with the field polarization axis, enabling conductance through the junction. Enhancement and spatial localization of the incident field by the metallic tip allow operation at low intensities. The principles of nonadiabatic alignment lead to switch on and off time scales far below rotational time scales

  13. Isothermal composite adsorbent. Part I: Thermal characterisation

    International Nuclear Information System (INIS)

    Adsorption and desorption are respectively exo and endothermic phenomena leading to significant temperature changes in adsorption columns. Enhanced efficiency of a sorption process could be obtained under isothermal conditions, either for gas storage, purification or separation applications. The heat transfer within the adsorbent beds can be managed in situ, using thermal energy storage material: a phase change materials (PCM) for example. The thermal behaviour of a mixture of activated carbon and PCM during CO2 adsorption has been studied. The thermal characteristics of the involved materials have been determined and experiments carried out to highlight the positive effect of the PCM to reduce the CO2 adsorption heat effects on an activated carbon bed. Calorimetry was the technique used for all the thermal characterisations. It appears that the heat effects induced by CO2 adsorption are reduced by the presence of the PCM together with the adsorbent. The endothermic effect of fusion balances the heat effect of adsorption and significantly reduces the temperature changes

  14. The persistence length of adsorbed dendronized polymers.

    Science.gov (United States)

    Grebikova, Lucie; Kozhuharov, Svilen; Maroni, Plinio; Mikhaylov, Andrey; Dietler, Giovanni; Schlüter, A Dieter; Ullner, Magnus; Borkovec, Michal

    2016-07-21

    The persistence length of cationic dendronized polymers adsorbed onto oppositely charged substrates was studied by atomic force microscopy (AFM) and quantitative image analysis. One can find that a decrease in the ionic strength leads to an increase of the persistence length, but the nature of the substrate and of the generation of the side dendrons influence the persistence length substantially. The strongest effects as the ionic strength is being changed are observed for the fourth generation polymer adsorbed on mica, which is a hydrophilic and highly charged substrate. However, the observed dependence on the ionic strength is much weaker than the one predicted by the Odijk, Skolnik, and Fixman (OSF) theory for semi-flexible chains. Low-generation polymers show a variation with the ionic strength that resembles the one observed for simple and flexible polyelectrolytes in solution. For high-generation polymers, this dependence is weaker. Similar dependencies are found for silica and gold substrates. The observed behavior is probably caused by different extents of screening of the charged groups, which is modified by the polymer generation, and to a lesser extent, the nature of the substrate. For highly ordered pyrolytic graphite (HOPG), which is a hydrophobic and weakly charged substrate, the electrostatic contribution to the persistence length is much smaller. In the latter case, we suspect that specific interactions between the polymer and the substrate also play an important role. PMID:27353115

  15. Dye sequestration using agricultural wastes as adsorbents

    Directory of Open Access Journals (Sweden)

    Kayode Adesina Adegoke

    2015-12-01

    Full Text Available Color is a visible pollutant and the presence of even minute amounts of coloring substance makes it undesirable due to its appearance. The removal of color from dye-bearing effluents is a major problem due to the difficulty in treating such wastewaters by conventional treatment methods. The most commonly used methods for color removal are biological oxidation and chemical precipitation. However, these processes are effective and economic only in the case where the solute concentrations are relatively high. Most industries use dyes and pigments to color their products. The presence of dyes in effluents is a major concern due to its adverse effect on various forms of life. The discharge of dyes in the environment is a matter of concern for both toxicological and esthetical reasons. It is evident from a literature survey of about 283 recently published papers that low-cost adsorbents have demonstrated outstanding removal capabilities for dye removal and the optimal equilibrium time of various dyes with different charcoal adsorbents from agricultural residues is between 4 and 5 h. Maximum adsorptions of acidic dyes were obtained from the solutions with pH 8–10. The challenges and future prospects are discussed to provide a better framework for a safer and cleaner environment.

  16. Optimizing heterosurface adsorbent synthesis for liquid chromatography

    Science.gov (United States)

    Bogoslovskii, S. Yu.; Serdan, A. A.

    2016-03-01

    The structural and geometric parameters of a silica matrix (SM) for the synthesis of heterosurface adsorbents (HAs) are optimized. Modification is performed by shielding the external surfaces of alkyl-modified silica (AS) using human serum albumin and its subsequent crosslinking. The structural and geometric characteristics of the SM, AS, and HA are measured via low-temperature nitrogen adsorption. It is found that the structural characteristics of AS pores with diameters D 9 nm reduces significantly due to adsorption of albumin. It is concluded that silica gel with a maximum pore size distribution close to 5 nm and a minimal proportion of pores with D > 9 nm is optimal for HA synthesis; this allows us to achieve the greatest similarity between the chromatographic retention parameters for HA and AS. The suitability of the synthesized adsorbents for analyzing drugs in biological fluids through direct sample injection is confirmed by chromatography. It was found that the percentage of the protein fraction detected at the outlet of the chromatographic column is 98%.

  17. Investigation of drug-porous adsorbent interactions in drug mixtures with selected porous adsorbents.

    Science.gov (United States)

    Madieh, Shadi; Simone, Michael; Wilson, Wendy; Mehra, Dev; Augsburger, Larry

    2007-04-01

    The adsorption of drugs onto porous substrates may prove to be a convenient method by which to enhance the dissolution rate of certain poorly water-soluble drugs in body fluids. The purpose of this research is to provide a better understanding of the type of interactions occurring between drugs and certain pharmaceutically acceptable porous adsorbents that leads to enhanced drug dissolution rates. The interactions between ibuprofen (acidic drug), acetaminophen (acidic drug), dipyridamole (basic drug), and the porous adsorbents used (calcium silicate and silica gel) were investigated using differential scanning calorimetry (DSC), powder X-ray diffraction (PXRD), and Fourier Transform infrared spectroscopy (FTIR). DSC and PXRD results indicated a significant loss of crystallinity of both ibuprofen and acetaminophen but not dipyridamole. In the case of ibuprofen, FTIR results indicated the ionization of the carboxylic group based on the shift in the FTIR carboxylic band. Dissolution of ibuprofen from its mixtures with porous adsorbents was found to be significantly higher compared to the neat drug, whereas dipyridamole dissolution from its mixtures with porous adsorbents was not significantly different from that of the neat drug. PMID:17221849

  18. Atmospheric sampling glow discharge ionizataion and triple quadrupole tandem mass spectrometry for explosives vapor detection

    Energy Technology Data Exchange (ETDEWEB)

    McLuckey, S.A.; Goeringer, D.E.; Asano, K.G.; Hart, K.J.; Glish, G.L.; Grant, B.C.; Chambers, D.M.

    1993-08-01

    The detection and identification of trace vapors of hidden high explosives is an excellent example of a targeted analysis problem. It is desirable to push to ever lower levels the quantity or concentration of explosives material that provides an analytical signal, while at the same time discriminating against all other uninteresting material. The detection system must therefore combine high sensitivity with high specificity. This report describes the philosophy behind the use of atmospheric sampling glow discharge ionization, which is a sensitive, rugged, and convenient means for forming anions from explosives molecules, with tandem mass spectrometry, which provides unparalleled specificity in the identification of explosives-related ions. Forms of tandem mass spectrometry are compared and contrasted to provide a summary of the characteristics to be expected from an explosives detector employing mass spectrometry/mass spectrometry. The instrument developed for the FAA, an atmospheric sampling glow discharge/triple quadrupole mass spectrometer, is described in detail with particular emphasis on the ion source/spectrometer interface and on the capabilities of the spectrometer. Performance characteristics of the system are also described as they pertain to explosives of interest including a description of an automated procedure for the detection and identification of specific explosives. A comparison of various tandem mass spectrometers mated with atmospheric sampling glow discharge is then described and preliminary studies with a vapor preconcentration system provided by the FAA will be described.

  19. Biodegradation of high explosives on granular activated carbon [GAC]: Enhanced desorption of high explosives from GAC -- Batch studies

    Energy Technology Data Exchange (ETDEWEB)

    Morley, M.C.; Speitel, G.E. Jr. [Univ. of Texas, Austin, TX (United States). Dept. of Civil Engineering

    1999-03-01

    Adsorption to GAC is an effective method for removing high explosives (HE) compounds from water, but no permanent treatment is achieved. Bioregeneration, which treats adsorbed contaminants by desorption and biodegradation, is being developed as a method for reducing GAC usage rates and permanently degrading RDX and HMX. Because desorption is often the limiting mass transfer mechanism in bioregeneration systems, several methods for increasing the rate and extent of desorption of RDX and HMX are being studied. These include use of cosolvents (methanol and ethanol), surfactants (both anionic and nonionic), and {beta}- and {gamma}-cyclodextrins. Batch experiments to characterize the desorption of these HEs from GAC have been completed using Northwestern LB-830, the GAC being used at Pantex. Over a total of 11 days of desorption, about 3% of the adsorbed RDX was desorbed from the GAC using buffered water as the desorption fluid. In comparison, about 96% of the RDX was extracted from the GAC by acetonitrile over the same desorption period. Ethanol and methanol were both effective in desorbing RDX and HMX; higher alcohol concentrations were able to desorb more HE from the GAC. Surfactants varied widely in their abilities to enhance desorption of HEs. The most effective surfactant that was studied was sodium dodecyl sulfate (SDS), which desorbed 56.4% of the adsorbed RDX at a concentration of 500 mg SDS/L. The cyclodextrins that were used were marginally more effective than water. Continuous-flow column tests are underway for further testing the most promising of these methods. These results will be compared to column experiments that have been completed under baseline conditions (using buffered water as the desorption fluid). Results of this research will support modeling and design of further desorption and bioregeneration experiments.

  20. Numerical computation algorithm of explosion equations and thermodynamics parameters of mine explosives

    Institute of Scientific and Technical Information of China (English)

    李守巨; 刘迎曦; 何翔; 周圆π

    2001-01-01

    A new numerical algorithm is presented to simulate the explosion reaction process of mine explosives based on the equation of state, the equation of mass conservation and thermodynamics balance equation of explosion products. With the affection of reversible reaction of explosion products to explosion reaction equations and thermodynamics parameters considered, the computer program has been developed. The computation values show that computer simulation results are identical with the testinq ones.

  1. Numerical computation algorithm of explosion equations and thermodynamics parameters of mine explosives

    Institute of Scientific and Technical Information of China (English)

    LI Shou-ju; LIU Ying-xi; HE Xiang; ZHOU Y uan-pai

    2001-01-01

    A new numerical algorithm is presented to simulate the explosion reacti on process of mine explosives based on the equation of state, the equation of ma ss conservation and thermodynamics balance equation of explosion products. With the affection of reversible reaction of explosion products to explosion reaction equations and thermodynamics parameters considered, the computer program has be en developed. The computation values show that computer simulation results are i dentical with the testing ones.

  2. 27 CFR 555.205 - Movement of explosive materials.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 3 2010-04-01 2010-04-01 false Movement of explosive..., FIREARMS, AND EXPLOSIVES, DEPARTMENT OF JUSTICE EXPLOSIVES COMMERCE IN EXPLOSIVES Storage § 555.205 Movement of explosive materials. All explosive materials must be kept in locked magazines meeting...

  3. 27 CFR 555.32 - Special explosive devices.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 3 2010-04-01 2010-04-01 false Special explosive devices..., AND EXPLOSIVES, DEPARTMENT OF JUSTICE EXPLOSIVES COMMERCE IN EXPLOSIVES Administrative and Miscellaneous Provisions § 555.32 Special explosive devices. The Director may exempt certain explosive...

  4. Adsorbent Alkali Conditioning for Uranium Adsorption from Seawater. Adsorbent Performance and Technology Cost Evaluation

    Energy Technology Data Exchange (ETDEWEB)

    Tsouris, Costas [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Mayes, Richard T. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Janke, Christopher James [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Dai, Sheng [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Das, S. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Liao, W. -P. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Kuo, Li-Jung [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Wood, Jordana [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Gill, Gary [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Byers, Maggie Flicker [Univ. of Texas, Austin, TX (United States); Schneider, Eric [Univ. of Texas, Austin, TX (United States)

    2015-09-30

    The Fuel Resources program of the Fuel Cycle Research and Development program of the Office of Nuclear Energy (NE) is focused on identifying and implementing actions to assure that nuclear fuel resources are available in the United States. An immense source of uranium is seawater, which contains an estimated amount of 4.5 billion tonnes of dissolved uranium. This unconventional resource can provide a price cap and ensure centuries of uranium supply for future nuclear energy production. NE initiated a multidisciplinary program with participants from national laboratories, universities, and research institutes to enable technical breakthroughs related to uranium recovery from seawater. The goal is to develop advanced adsorbents to reduce the seawater uranium recovery technology cost and uncertainties. Under this program, Oak Ridge National Laboratory (ORNL) has developed a new amidoxime-based adsorbent of high surface area, which tripled the uranium capacity of leading Japanese adsorbents. Parallel efforts have been focused on the optimization of the physicochemical and operating parameters used during the preparation of the adsorbent for deployment. A set of parameters that need to be optimized are related to the conditioning of the adsorbent with alkali solution, which is necessary prior to adsorbent deployment. Previous work indicated that alkali-conditioning parameters significantly affect the adsorbent performance. Initiated in 2014, this study had as a goal to determine optimal parameters such as base type and concentration, temperature, and duration of conditioning that maximize the uranium adsorption performance of amidoxime functionalized adsorbent, while keeping the cost of uranium production low. After base-treatment at various conditions, samples of adsorbent developed at ORNL were tested in this study with batch simulated seawater solution of 8-ppm uranium concentration, batch seawater spiked with uranium nitrate at 75-100 ppb uranium, and continuous

  5. Imaging and manipulation of a polar molecule on Ag(111)

    DEFF Research Database (Denmark)

    Lin, R.; Braun, K.F.; Tang, H.;

    2001-01-01

    A scanning tunneling microscope (STM) was applied to image and laterally manipulate isolated phosphangulene molecules on Ag(111) at 6 K. Atomic-resolution images clearly revealed three characteristic types of appearances (three-lobed, fish and bump shape) for the adsorbed molecules, which could...... correspond to three distinct binding configurations. From a detailed analysis of the relative distance between neighboring three-lobed molecules we determine the adsorption site. Applying the lateral manipulation technique ws demonstrate that the molecule can be pulled, slid or pushed by the tip on the...... surface. Accompanying with the reposition, molecular rotation and/or changing of binding configurations can also be induced. It is found that the dipole moment of the molecule has minor effects on its lateral movement. The results demonstrate that due to many degrees of freedom for large molecules! their...

  6. Imaging and manipulation of a polar molecule oil Ag(111)

    DEFF Research Database (Denmark)

    Lin, Rong; Braun, K.F.; Tang, H.;

    2001-01-01

    A scanning tunneling microscope (STM) was applied to image and laterally manipulate isolated phosphangulene molecules on Ag(111) at 6 K. Atomic-resolution images clearly revealed three characteristic types of appearances (three-lobed, fish and bump shape) for the adsorbed molecules, which could...... correspond to three distinct binding configurations. From a detailed analysis of the relative distance between neighboring three-lobed molecules we determine the adsorption site. Applying the lateral manipulation technique ws demonstrate that the molecule can be pulled, slid or pushed by the tip on the...... surface. Accompanying with the reposition, molecular rotation and/or changing of binding configurations can also be induced. It is found that the dipole moment of the molecule has minor effects on its lateral movement. The results demonstrate that due to many degrees of freedom for large molecules! their...

  7. Detecting the dipole moment of a single carbon monoxide molecule

    International Nuclear Information System (INIS)

    Using non-contact atomic force microscopy with metallic tips enabled us to detect the electrostatic dipole moment of single carbon monoxide (CO) molecules adsorbed on three very different substrates. The observed distance dependent contrast can be explained by an interplay between the attractive van der Waals interaction and the repulsive electrostatic interaction, respectively, with the latter stemming from antiparallel aligned dipoles in tip and molecule. Our results suggest that metallic as well as CO-functionalized tips are able to probe electrostatic properties of polar molecules and that repulsive dipole-dipole interactions have to be considered when interpreting complex contrast patterns.

  8. Fast neutron activation measurement of concealed explosives

    International Nuclear Information System (INIS)

    Spectra of 0.511 MeV γ-ray of nitrogen and 6.13 MeV γ-ray of oxygen and their ratio are measured by using two neutron sourses of different yield for explosive or non-explosive materials. Sensitivity and detecting speed are determined. A planar distribution of the explosive or non-explosive materials with different contents of nitrogen and oxygen is given. The whole design and security of detection method of fast neutron activation analysis system is discussed for concealed explosives

  9. Optimizing Conditions to Cholesterol Adsorbed with Carboxymethyl Chitosan

    OpenAIRE

    Mardiyah Kurniasih; Dwi Kartika; Riyanti Riyanti

    2016-01-01

    A research on optimizing conditions to cholesterol adsorbed have been performed. Optimization was performed by varying: contact time, adsorbent weight and temperature of the system's. A full factorial experimental design was used in this study. Characterization performed on the synthesized chitosan and carboxymethyl chitosan including FTIR, water content, ash content, solubility, porosity, and swelling effect. The results showed that carboxymethyl chitosan able to adsorb cholesterol under con...

  10. Separation and Recovery of Tetramethyl Ammonium Hydroxide with Zeolitic Adsorbents

    OpenAIRE

    S. Nishihama; Takatori, K.; K. Yoshizuka

    2010-01-01

    Separation and recovery of tetramethyl ammonium hydroxide (TMAH) has been investigated, employing several zeolites as adsorbents. Zeolite X, prepared by using TMAH as a structure directing agent, possesses highest adsorption ability among the adsorbents investigated in the present work, which corresponds to the specific surface area and pore volume of the zeolite. The adsorption amount of TMAH with the zeolitic adsorbents increases with increase in pH value in the aqueous solution, indicating...

  11. Enhanced CO2 adsorptive performance of PEI/SBA-15 adsorbent using phosphate ester based surfactants as additives.

    Science.gov (United States)

    Cheng, Dandan; Liu, Yue; Wang, Haiqiang; Weng, Xiaole; Wu, Zhongbiao

    2015-12-01

    In this study, a series of polyetherimide/SBA-15: 2-D hexagonal P6mm, Santa Barbara USA (PEI/SBA-15) adsorbents modified by phosphoric ester based surfactants (including tri(2-ethylhexyl) phosphate (TEP), bis(2-ethylhexyl) phosphate (BEP) and trimethyl phosphonoacetate (TMPA)) were prepared for CO2 adsorption. Experimental results indicated that the addition of TEP and BEP had positive effects on CO2 adsorption capacity over PEI/SBA-15. In particular, the CO2 adsorption amount could be improved by around 20% for 45PEI-5TEP/SBA-15 compared to the additive-free adsorbent. This could be attributed to the decrease of CO2 diffusion resistance in the PEI bulk network due to the interactions between TEP and loaded PEI molecules, which was further confirmed by adsorption kinetics results. In addition, it was also found that the cyclic performance of the TEP-modified adsorbent was better than the surfactant-free one. This could be due to two main reasons, based on the results of in situ DRIFT and TG-DSC tests. First and more importantly, adsorbed CO2 species could be desorbed more rapidly over TEP-modified adsorbent during the thermal desorption process. Furthermore, the enhanced thermal stability after TEP addition ensured lower degradation of amine groups during adsorption/desorption cycles. PMID:26702962

  12. WGS-Adsorbent Reaction Studies at Laboratory Scale

    International Nuclear Information System (INIS)

    This document reports the most significant results obtained during the experimental work performed under task WGS adsorbent experimental studies within CAPHIGAS project (National Research Plan 2008-2011, ref: ENE2009-08002). The behavior of the binary adsorbent-catalyst system which will be used in the hybrid system is described in this document. Main results reported here were used during the design and development of the hybrid system adsorbent catalyst- membrane proposed in the CAPHIGAS project. The influence of main operating parameters and the optimized volume ratio adsorbent-catalyst are also presented in this report. (Author)

  13. Spot test kit for explosives detection

    Energy Technology Data Exchange (ETDEWEB)

    Pagoria, Philip F; Whipple, Richard E; Nunes, Peter J; Eckels, Joel Del; Reynolds, John G; Miles, Robin R; Chiarappa-Zucca, Marina L

    2014-03-11

    An explosion tester system comprising a body, a lateral flow membrane swab unit adapted to be removeably connected to the body, a first explosives detecting reagent, a first reagent holder and dispenser operatively connected to the body, the first reagent holder and dispenser containing the first explosives detecting reagent and positioned to deliver the first explosives detecting reagent to the lateral flow membrane swab unit when the lateral flow membrane swab unit is connected to the body, a second explosives detecting reagent, and a second reagent holder and dispenser operatively connected to the body, the second reagent holder and dispenser containing the second explosives detecting reagent and positioned to deliver the second explosives detecting reagent to the lateral flow membrane swab unit when the lateral flow membrane swab unit is connected to the body.

  14. Hazards of explosives dusts: Particle size effects

    Energy Technology Data Exchange (ETDEWEB)

    Cashdollar, K L; Hertzberg, M; Green, G M

    1992-02-01

    At the request of the Department of Energy, the Bureau of Mines has investigated the hazards of military explosives dispersed as dust clouds in a 20-L test chamber. In this report, the effect of particle size for HMX, HNS, RDX, TATB, and TNT explosives dusts is studied in detail. The explosibility data for these dusts are also compared to those for pure fuel dusts. The data show that all of the sizes of the explosives dusts that were studied were capable of sustaining explosions as dust clouds dispersed in air. The finest sizes (<10 [mu]m) of explosives dusts were less reactive than the intermediate sizes (20 to 60 [mu]m); this is opposite to the particle size effect observed previously for the pure fuel dusts. At the largest sizes studied, the explosives dusts become somewhat less reactive as dispersed dust clouds. The six sizes of the HMX dust were also studied as dust clouds dispersed in nitrogen.

  15. Theoretical Insight of Physical Adsorption for a Single-Component Adsorbent + Adsorbate System: I. Thermodynamic Property Surfaces

    KAUST Repository

    Chakraborty, Anutosh

    2009-02-17

    Thermodynamic property surfaces for a single-component adsorbent + adsorbate system are derived and developed from the viewpoint of classical thermodynamics, thermodynamic requirements of chemical equilibrium, Gibbs law, and Maxwell relations. They enable us to compute the entropy and enthalpy of the adsorbed phase, the isosteric heat of adsorption, specific heat capacity, and the adsorbed phase volume thoroughly. These equations are very simple and easy to handle for calculating the energetic performances of any adsorption system. We have shown here that the derived thermodynamic formulations fill up the information gap with respect to the state of adsorbed phase to dispel the confusion as to what is the actual state of the adsorbed phase. We have also discussed and established the temperature-entropy diagrams of (i) CaCl 2-in-silica gel + water system for cooling applications, and (ii) activated carbon (Maxsorb III) + methane system for gas storage. © Copyright 2009 American Chemical Society.

  16. Underwater explosions and cavitation phenomena

    Energy Technology Data Exchange (ETDEWEB)

    Kamegai, M.

    1979-08-28

    Some aspects of underwater explosions and cavitation phenomena have been studied by using a thermodynamic equation of state for water and a one-dimensional Lagrangian hydrocode. The study showed that surface cavitation is caused by the main blast wave and a bubble pulse from rebound of a release wave moving toward the center of the exploding bubble. Gravity has little effect on the surface cavitation. In nuclear explosions the bubble is bounded by a two-phase region rather than a gas-water interface. The two-phase region cavitates as the bubble expands, changing the optical absorption coefficient by many orders of magnitude and significantly affecting the optical signature. In assessing cavitation damage, it is concluded that a water jet of unstable bubble collapse erodes solid walls. The study leads to suggestions for future research.

  17. Underwater explosions and cavitation phenomena

    International Nuclear Information System (INIS)

    Some aspects of underwater explosions and cavitation phenomena have been studied by using a thermodynamic equation of state for water and a one-dimensional Lagrangian hydrocode. The study showed that surface cavitation is caused by the main blast wave and a bubble pulse from rebound of a release wave moving toward the center of the exploding bubble. Gravity has little effect on the surface cavitation. In nuclear explosions the bubble is bounded by a two-phase region rather than a gas-water interface. The two-phase region cavitates as the bubble expands, changing the optical absorption coefficient by many orders of magnitude and significantly affecting the optical signature. In assessing cavitation damage, it is concluded that a water jet of unstable bubble collapse erodes solid walls. The study leads to suggestions for future research

  18. Waves from an underground explosion

    Science.gov (United States)

    Krymskii, A. V.; Lyakhov, G. M.

    1984-05-01

    The problem of the propagation of a spherical detonation wave in water-saturated soil was solved in [1, 2] by using a model of a liquid porous multicomponent medium with bulk viscosity. Experiments show that soils which are not water saturated are solid porous multicomponent media having a viscosity, nonlinear bulk compression limit diagrams, and irreversible deformations. Taking account of these properties, and using the model in [2], we have solved the problem of the propagation of a spherical detonation wave from an underground explosion. The solution was obtained by computer, using the finite difference method [3]. The basic wave parameters were determined at various distances from the site of the explosion. The values obtained are in good agreement with experiment. Models of soils as viscous media which take account of the dependence of deformations on the rate of loading were proposed in [4 7] also. In [8] a model was proposed corresponding to a liquid multicomponent medium with a variable viscosity.

  19. Linear transport models for adsorbing solutes

    Science.gov (United States)

    Roth, K.; Jury, W. A.

    1993-04-01

    A unified linear theory for the transport of adsorbing solutes through soils is presented and applied to analyze movement of napropamide through undisturbed soil columns. The transport characteristics of the soil are expressed in terms of the travel time distribution of the mobile phase which is then used to incorporate local interaction processes. This approach permits the analysis of all linear transport processes, not only the small subset for which a differential description is known. From a practical point of view, it allows the direct use of measured concentrations or fluxes of conservative solutes to characterize the mobile phase without first subjecting them to any model. For complicated flow regimes, this may vastly improve the identification of models and estimation of their parameters for the local adsorption processes.

  20. In vitro hydroxyapatite adsorbed salivary proteins

    International Nuclear Information System (INIS)

    In spite of the present knowledge about saliva components and their respective functions, the mechanism(s) of pellicle and dental plaque formation have hitherto remained obscure. This has prompted recent efforts on in vitro studies using hydroxyapatite (HA) as an enamel model. In the present study salivary proteins adsorbed to HA were extracted with TFA and EDTA and resolved by 2D electrophoresis over a pH range between 3 and 10, digested, and then analysed by MALDI-TOF/TOF mass spectrometry and tandem mass spectrometry. Nineteen different proteins were identified using automated MS and MS/MS data acquisition. Among them, cystatins, amylase, carbonic anhydrase, and calgranulin B, were identified

  1. Mobility of adsorbed Cry1Aa insecticidal toxin from Bacillus thuringiensis (Bt) on montmorillonite measured by fluorescence recovery after photobleaching (FRAP)

    Science.gov (United States)

    Helassa, Nordine; Daudin, Gabrielle; Noinville, Sylvie; Janot, Jean-Marc; Déjardin, Philippe; Staunton, Siobhán; Quiquampoix, Hervé

    2010-06-01

    The insecticidal toxins produced by genetically modified Bt crops are introduced into soil through root exudates and tissue decomposition and adsorb readily on soil components, especially on clays. This immobilisation and the consequent concentration of the toxins in "hot spots" could increase the exposure of soil organisms. Whereas the effects on non-target organisms are well documented, few studies consider the migration of the toxin in soil. In this study, the residual mobility of Bt Cry1Aa insecticidal toxin adsorbed on montmorillonite was assessed using fluorescence recovery after photobleaching (FRAP). This technique, which is usually used to study dynamics of cytoplasmic and membrane molecules in live cells, was applied for the first time to a protein adsorbed on a finely divided swelling clay mineral, montmorillonite. No mobility of adsorbed toxin was observed at any pH and at different degrees of surface saturation.

  2. Explosive shielding by weak layers

    International Nuclear Information System (INIS)

    This paper presents the results of a series of computations which were carried out to determine the effect that a layer of extremely weak rock embedded in an otherwise strong rock matrix would have on the displacements and velocities which result from the detonation of a nearby explosive source. The motivation for the study was the apparently different measurements obtained on the Mission Cyber Nuclear Event when compared to results obtained from other events of equal yield in similar geologic media

  3. Nuclear explosions and their effects

    International Nuclear Information System (INIS)

    Nuclear weapons of all kinds and forms are a threat to mankind and earth due to the destruction, devastation and death resulting from them. The nuclear reactors and atomic power stations present in the world today will never be fully safe and secured, but it can be made safer in the future by constructing a new generation of nuclear reactors, relying on the auto security system. The article shows the different effects resulting from nuclear explosions. (author)

  4. Explosive Formulation Code Naming SOP

    Energy Technology Data Exchange (ETDEWEB)

    Martz, H. E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2014-09-19

    The purpose of this SOP is to provide a procedure for giving individual HME formulations code names. A code name for an individual HME formulation consists of an explosive family code, given by the classified guide, followed by a dash, -, and a number. If the formulation requires preparation such as packing or aging, these add additional groups of symbols to the X-ray specimen name.

  5. Causes of the Cambrian Explosion.

    OpenAIRE

    Smith, M P; Harper, D.A.T.

    2013-01-01

    In the last decade, at least thirty individual hypotheses have been invoked to explain the Cambrian Explosion, ranging from starbursts in the Milky Way to intrinsic genomic reorganization and developmental patterning. It has been noted (1) that recent hypotheses fall into three categories: a) developmental/genetic, b) ecologic and c) abiotic environmental, with geochemical hypotheses forming an abundant and distinctive subset of the last. With a few notable exceptions, a significant majority ...

  6. 13C NMR spectroscopy of methane adsorbed in SAPO-11 molecular sieve

    Science.gov (United States)

    Koskela, Tuomas; Ylihautala, Mika; Vaara, Juha; Jokisaari, Jukka

    1996-10-01

    Static 13C and 13C-{ 1H} NMR spectra of carbon-13 enriched methane ( 13CH 4) adsorbed into SAPO-11 molecular sieve were recorded at variable temperatures. Moreover, the corresponding MAS NMR spectra were measured. These experiments reveal a temperature-dependent, anisotropic and asymmetric 13C nuclear shielding tensor. Ab initio model calculations of methane in the field of a positive point charge suggest that the deformation of the shielding tensor may be related to the interaction between the methane molecule and the charge-compensating protons. A comparison with existing Xe data is made.

  7. Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation.

    Science.gov (United States)

    Rittmeyer, Simon P; Meyer, Jörg; Juaristi, J Iñaki; Reuter, Karsten

    2015-07-24

    We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal surfaces as calculated within the local-density friction approximation (LDFA). An atoms-in-molecules (AIM) type charge partitioning scheme accounts for intramolecular contributions and overcomes the systematic underestimation of the nonadiabatic losses obtained within the prevalent independent-atom approximation. The quantitative agreement obtained with theoretical and experimental benchmark data suggests the LDFA-AIM scheme as an efficient and reliable approach to account for electronic dissipation in ab initio molecular dynamics simulations of surface chemical reactions. PMID:26252696

  8. Scanning tunneling microscopy I general principles and applications to clean and adsorbate-covered surfaces

    CERN Document Server

    Wiesendanger, Roland

    1992-01-01

    Scanning Tunneling Microscopy I provides a unique introduction to a novel and fascinating technique that produces beautiful images of nature on an atomic scale. It is the first of three volumes that together offer a comprehensive treatment of scanning tunneling microscopy, its diverse applications, and its theoretical treatment. In this volume the reader will find a detailed description of the technique itself and of its applications to metals, semiconductors, layered materials, adsorbed molecules and superconductors. In addition to the many representative results reviewed, extensive references to original work will help to make accessible the vast body of knowledge already accumulated in this field.

  9. The low-temperature loss tangent of adsorbed water in alumina

    Science.gov (United States)

    Khasawneh, Mazin; Sarabi, Bahman; Khalil, M. S.; Stoutimore, M. J. A.; Gladchenko, Sergiy; Wellstood, F. C.; Lobb, C. J.; Osborn, Kevin

    2012-02-01

    Superconducting quantum information circuits use various amorphous dielectrics for capacitors, and alumina is the ubiquitous barrier material for Josephson junctions within these devices. The exposure of the devices to air allows water molecules to penetrate the dielectric films along grain boundaries, and become adsorbed onto internal surfaces. In this study we plan to use ALD-grown alumina and titanium oxide to study the penetration of water through films. Using blocking layers to selectively prevent water penetration, we then plan to measure the difference in the low-temperature loss tangent between an alumina film which is exposed to air and one which is not.

  10. Nuclear Explosions 1945-1998

    International Nuclear Information System (INIS)

    The main part of this report is a list of nuclear explosions conducted by the United States, the Soviet Union, the United Kingdom, France, China, India and Pakistan in 1945-98. The list includes all known nuclear test explosions and is compiled from a variety of sources including officially published information from the USA, Russia and France. The details given for each explosion (date, origin time, location, yield, type, etc.) are often compiled from more than one source because the individual sources do not give complete information. The report includes a short background to nuclear testing and provides brief information on the Comprehensive Nuclear-Test-Ban Treaty and the verification regime now being established to verify compliance with the treaty. It also summarizes nuclear testing country by country. The list should be used with some caution because its compilation from a variety of sources means that some of the data could be incorrect. This report is the result of cooperation between the Defence Research Establishment (FOA) and the Stockholm International Peace Research Institute (SIPRI)

  11. Thermodynamic States in Explosion Fields

    Energy Technology Data Exchange (ETDEWEB)

    Kuhl, A L

    2010-03-12

    We investigate the thermodynamic states occurring in explosion fields from condensed explosive charges. These states are often modeled with a Jones-Wilkins-Lee (JWL) function. However, the JWL function is not a Fundamental Equation of Thermodynamics, and therefore cannot give a complete specification of such states. We use the Cheetah code of Fried to study the loci of states of the expanded detonation products gases from C-4 charges, and their combustion products air. In the Le Chatelier Plane of specific-internal-energy versus temperature, these loci are fit with a Quadratic Model function u(T), which has been shown to be valid for T < 3,000 K and p < 1k-bar. This model is used to derive a Fundamental Equation u(v,s) for C-4. Given u(v,s), one can use Maxwell's Relations to derive all other thermodynamic functions, such as temperature: T(v,s), pressure: p(v,s), enthalpy: h(v,s), Gibbs free energy: g(v,s) and Helmholz free energy: f(v,s); these loci are displayed in figures for C-4. Such complete equations of state are needed for numerical simulations of blast waves from explosive charges, and their reflections from surfaces.

  12. Nuclear Explosions 1945-1998

    Energy Technology Data Exchange (ETDEWEB)

    Bergkvist, Nils-Olov; Ferm, Ragnhild

    2000-07-01

    The main part of this report is a list of nuclear explosions conducted by the United States, the Soviet Union, the United Kingdom, France, China, India and Pakistan in 1945-98. The list includes all known nuclear test explosions and is compiled from a variety of sources including officially published information from the USA, Russia and France. The details given for each explosion (date, origin time, location, yield, type, etc.) are often compiled from more than one source because the individual sources do not give complete information. The report includes a short background to nuclear testing and provides brief information on the Comprehensive Nuclear-Test-Ban Treaty and the verification regime now being established to verify compliance with the treaty. It also summarizes nuclear testing country by country. The list should be used with some caution because its compilation from a variety of sources means that some of the data could be incorrect. This report is the result of cooperation between the Defence Research Establishment (FOA) and the Stockholm International Peace Research Institute (SIPRI)

  13. Seismic discrimination of nuclear explosions

    International Nuclear Information System (INIS)

    The monitoring of underground nuclear explosions has been discussed for over 30 years in connection with verification of test ban treaties, and monitoring is also one of the basic ways to learn about nuclear weapons development in different countries. Explosion monitoring is thus an important technical exercise, occasionally attracting attention for high-level policymakers and generating front page news. The underlying issues here are related to the uses of nuclear weapons, their cost, and the strategic capabilities and vulnerabilities of the superpowers and other countries. Because these are some of the largest and most contentious questions of our time, arguments sometimes spill over from the policy arena into the technical subject of monitoring capability itself. As a side effect of the debate, geophysics (especially seismology) continues to be shaped by significant funding for research and development in verification/monitoring technologies. New funds at the level of about $30 million came into seismic monitoring programs in the United States in 1989. In this paper, the authors review the history of nuclear testing and test ban negotiations, introduce some basic terminology, give examples of detection capability, describe characteristics of different seismic sources and methods of explosion identification, and briefly review different evasion scenarios. The authors conclude with a summary statement of identification capability and its implication for future possibilities in verifying new nuclear testing limitations

  14. Fish kill from underwater explosions

    Science.gov (United States)

    Stuart, David J.

    1962-01-01

    The U.S. Geological Survey has used 23 different shotpoints during two seasons of field work in our seismic study of crustal structure in western United States. Without exception, it has been found that under-water shotpoints result in a more efficient conversion of explosive energy into seismic energy than do drilled-hole shotpoints. This experience, together with elimination of drilling costs, has led to the use of underwater shotpoints wherever possible. Three of the 23 shotpoints were in the Pacific Ocean, and for these we have no detailed information on the fish kill. Another six shotpoints were located in inland bodies of water. These are: * Soda Lake near Fallon, Nevada * Mono Lake near Lee Vining, California * Lake Mead near Boulder City, Nevada * Shasta Lake near Redding, California * C.J. Strike Reservoir near Bruneau, Idaho * Lucky Peak Reservoir near Boise, Idaho The 22 high-explosive charges, weighing a total of 95,100 pounds, that were fired in lakes containing fish life resulted in the known death of 2,413 game fish with a total weight of 759 pounds. The average mortality was 110 game fish or 34.5 pounds of game fish killed per average shot of 4,325 pounds of high-explosives.

  15. Understanding Trends in Catalytic Activity: The Effect of Adsorbate-Adsorbate Interactions for CO Oxidation Over Transition Metals

    DEFF Research Database (Denmark)

    Grabow, Lars; Larsen, Britt Hvolbæk; Nørskov, Jens Kehlet

    2010-01-01

    Using high temperature CO oxidation as the example, trends in the reactivity of transition metals are discussed on the basis of density functional theory (DFT) calculations. Volcano type relations between the catalytic rate and adsorption energies of important intermediates are introduced and the...... effect of adsorbate-adsorbate interaction on the trends is discussed. We find that adsorbate-adsorbate interactions significantly increase the activity of strong binding metals (left side of the volcano) but the interactions do not change the relative activity of different metals and have a very small...... influence on the position of the top of the volcano, that is, on which metal is the best catalyst....

  16. Simulation of inelastic electron tunneling spectroscopy of single molecules with functionalized tips

    OpenAIRE

    García-Lekue, Aran; Sánchez-Portal, Daniel; Arnau, Andrés; Frederiksen, T.

    2011-01-01

    The role of the tip in inelastic electron tunneling spectroscopy (IETS) performed with scanning tunneling microscopes (STM) is theoretically addressed via first-principles simulations of vibrational spectra of single carbon monoxide (CO) molecules adsorbed on Cu(111). We show how chemically functionalized STM tips modify the IETS intensity corresponding to adsorbate modes on the sample side. The underlying propensity rules are explained using symmetry considerations for both the vibrational m...

  17. Two distinctive energy migration pathways of monolayer molecules on metal nanoparticle surfaces

    OpenAIRE

    Li, Jiebo; Qian, Huifeng; Chen, Hailong; Zhao, Zhun; Yuan, Kaijun; Chen, Guangxu; Miranda, Andrea; Guo, Xunmin; Chen, Yajing; Zheng, Nanfeng; Michael S Wong; Zheng, Junrong

    2016-01-01

    Energy migrations at metal nanomaterial surfaces are fundamentally important to heterogeneous reactions. Here we report two distinctive energy migration pathways of monolayer adsorbate molecules on differently sized metal nanoparticle surfaces investigated with ultrafast vibrational spectroscopy. On a 5 nm platinum particle, within a few picoseconds the vibrational energy of a carbon monoxide adsorbate rapidly dissipates into the particle through electron/hole pair excitations, generating hea...

  18. NOx Removal and Effect of Adsorbate-Adsorbate Interactions

    DEFF Research Database (Denmark)

    Khan, Tuhin Suvra

    industrial chemical processes, nano-science and nano-technology, in general any process where a solid surface interacts with any surrounding liquid or gas-phase species. Computational approaches play an increasingly important role in modern surface science, and density functional theory (DFT) in particular......-standing dream of an environmentally sustainable energy sector is to be fulfilled, heterogeneous catalysts aiding production, storage, and use of energy from sustainable sources, e.g. sunlight, wind, and biomass, are expected to be essential. New catalysts improving the efficiency of existing chemical processes...... have analyzed these challenges systematically and have developed some new methods and models to counter those challenges and obtain some general understanding of the catalytic process. I have developed an adsorbate-adsorbate interaction model to include the coverage dependency of the adsorption energy...

  19. Multistage reaction pathways in detonating high explosives

    Science.gov (United States)

    Li, Ying; Kalia, Rajiv; Nakano, Aiichiro; Vashishta, Priya; CACS Collaboration; ALCF Team

    2015-06-01

    Atomistic mechanisms underlying the reaction time and intermediate reaction products of detonating high explosives far from equilibrium have been elusive. This is because detonation is one of the hardest multiscale physics problems, in which diverse length and time scales play important roles. Here, large spatiotemporal-scale reactive molecular dynamics simulations validated by quantum molecular dynamics simulations reveal a two-stage reaction mechanism during the detonation of cyclotrimethylenetrinitramine crystal. Rapid production of N2 and H2O within 10 ps is followed by delayed production of CO molecules beyond ns. We found that further decomposition towards the final products is inhibited by the formation of large metastable carbon- and oxygen-rich clusters with fractal geometry. In addition, we found distinct uni-molecular and intermolecular reaction pathways, respectively, for the rapid N2 and H2O productions. This work was supported by the Office of Naval Research Grant No. N000014-12-1-0555 and the Basic Research Program of Defense Threat Reduction Agency (DTRA) Grant No. HDTRA1-08-1-0036. All the simulations were performed at USC and Argonne LCF.

  20. Scanning tunneling microscopy and spectroscopy of functional molecules on metal surfaces

    OpenAIRE

    Ge, Xin

    2007-01-01

    This thesis is committed to the study of functional molecules adsorbed on metal surfaces by means of Low Temperature Scanning Tunneling Microscopy. It includes two main parts. In the first part the adsorption geometry of lander molecule (C90H98) on different metal surfaces is discussed. Three conformations as well as chiral structures of lander molecules on the terrace of Cu(100) are observed by STM. Electron scattering quantum chemical calculated results are compared with our experimental da...

  1. Calculation of images of oriented C_60 molecules using molecular orbital theory

    OpenAIRE

    Hands, Ian D; Dunn, Janette L; Bates, Colin A.

    2010-01-01

    Using Hückel molecular-orbital theory, images are created to represent the electron distributions expected for a C60 molecule adsorbed on a substrate. Three different orientations of the C60 molecule on the substrate are considered. The effect of the interaction of the molecule with the substrate is treated purely from the basis of symmetry using group theoretical methods. The resulting electron distributions are then used to generate idealized images which represent how the molec...

  2. Jahn-Teller effects in molecules on surfaces with specific application to C_60

    OpenAIRE

    Hands, Ian D; Dunn, Janette L; Rawlinson, Catherine S.A.; Bates, Colin A.

    2010-01-01

    Scanning tunnelling microscopy (STM) is capable of imaging molecules adsorbed onto surfaces with su±cient resolution as to permit intramolecular features to be discerned. Therefore, imaging molecules subject to the Jahn-Teller (JT) effect could, in principle, yield valuable information about the vibronic coupling responsible for the JT effect. However, such an application is not without its complications. For example, the JT effect causes subtle, dynamic distortions of the molecule; but...

  3. Measurements of molecule diffusion on surfaces using neutron and helium spin echo

    International Nuclear Information System (INIS)

    We present a new approach to gain detailed surface-molecule potential information by combining neutron and helium atom scattering. First results are presented for a prototype study of benzene molecule diffusion on graphite surfaces. The measurements show good agreement and confirm the transferability of the results between the two methods. Future instrumental improvements are described that will improve the sensitivity of NSE by a factor of 50 for studies of molecules adsorbed on surfaces and mesoporous substrates

  4. Application of bifunctional magnetic adsorbent to adsorb metal cations and anionic dyes in aqueous solution

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Ya-Fen [Department of Chemical and Materials Engineering, National I-Lan University, I-Lan 260, Taiwan (China); Chen, Hua-Wei [Department of Cosmetic Application and Management, St. Mary' s Medicine Nursing and Management College, I-Lan, Taiwan (China); Chien, Poh-Sun [Department of Environmental Engineering, National I-Lan University, 1, Sec. 1, Shen-Lung Road, I-Lan, 260, Taiwan (China); Chiou, Chyow-San, E-mail: cschiou@niu.edu.tw [Department of Environmental Engineering, National I-Lan University, 1, Sec. 1, Shen-Lung Road, I-Lan, 260, Taiwan (China); Liu, Cheng-Chung [Department of Environmental Engineering, National I-Lan University, 1, Sec. 1, Shen-Lung Road, I-Lan, 260, Taiwan (China)

    2011-01-30

    A magnetic adsorbent, amine-functionalized silica magnetite (NH{sub 2}/SiO{sub 2}/Fe{sub 3}O{sub 4}), has been synthesized to behave as an anionic or cationic adsorbent by adjusting the pH value of the aqueous solution to make amino groups protonic or neutral. NH{sub 2}/SiO{sub 2}/Fe{sub 3}O{sub 4} were used to adsorb copper ions (metal cation) and Reactive Black 5 (RB5, anionic dye) in an aqueous solution in a batch system, and the maximum adsorption were found to occur at pH 5.5 and 3.0, respectively. The adsorption equilibrium data were all fitted the Langmuir isotherm equation reasonably well, with a maximum adsorption capacity of 10.41 mg g{sup -1} for copper ions and of 217 mg g{sup -1} for RB5. A pseudo-second-order model also could best describe the adsorption kinetics, and the derived activation energy for copper ions and RB5 were 26.92 kJ mol{sup -1} and 12.06 kJ mol{sup -1}, respectively. The optimum conditions to desorb cationic and anionic adsorbates from NH{sub 2}/SiO{sub 2}/Fe{sub 3}O{sub 4} were provided by a solution with 0.1 M HNO{sub 3} for copper ions and with 0.05 M NaOH for RB5.

  5. Laser-induced local decomposition of adsorbed tungsten fluorine molecules for metal deposition on silicon

    International Nuclear Information System (INIS)

    Decomposition of tungsten hexafluoride on silicon substrates under CW argon laser irradiation in the visible domain has been extensively studied in presence of various buffer or reactive gases. The decomposition rate is found to be limited either by a mass transport phenomena or by a thermally activated process. It has been found that no photolytic decomposition can be invoked as the limiting step in the decomposition rate. Depending on the partial pressure of added hydrogen, irradiation results in a local deposition of tungsten, having good electrical properties. In the high pressure domain, deposition kinetics are consistent with mechanisms invoked in conventional chemical vapor deposition reactors. A different mechanism appearing in a lower hydrogen pressure domain is tentatively interpreted in correlation with the laser-induced temperature

  6. Influence of adsorbed hydrogen molecules on the hydrogen permeation and recycling

    International Nuclear Information System (INIS)

    Hydrogen permeation through a thin iron membrane has been measured using a molecular hydrogen gas and/or a weakly ionized rf-discharge as particle sources. Transient and steady state values of the permeation flux φp were obtained in the regime where the surface penetration of H and the recombinative release of H2 are rate-determining. φp is then proportional to the flux density ψ of the particles which impinge on the membrane upstream. The proportionality factors depend on the nature (atomic or molecular) of the incident particles, on temperature (in particular for a molecular driving gas) and on the ratio of the surface recombinative release rate constants (2σkr)u and (2σkr)d up- and downstream, respectively. (orig.)

  7. Graphene Field-Effect Transistor as a Probe of Doping by Adsorbed Oxygen Molecules

    Czech Academy of Sciences Publication Activity Database

    Blechta, Václav; Mergl, Martin; Drogowska, Karolina; Kučera, Lukáš; Valeš, Václav; Červenka, Jiří; Kalbáč, Martin

    Ústí nad Labem: Best servis, 2016 - (Navrátil, T.; Fojta, M.; Schwarzová, K.), s. 18-22 ISBN 978-80-905221-4-5. [Moderní elektrochemické metody /36./. Jetřichovice (CZ), 23.05.2016-27.05.2016] R&D Projects: GA ČR GA13-21704S; GA ČR(CZ) GBP208/12/G016 Institutional support: RVO:61388955 ; RVO:68378271 Keywords : graphene * sensor * transistor Subject RIV: CG - Electrochemistry

  8. Modeling the binding of fulvic acid by goethite: The speciation of adsorbed FA molecules

    NARCIS (Netherlands)

    Filius, J.D.; Meeussen, J.C.L.; Hiemstra, T.; Riemsdijk, van W.H.

    2003-01-01

    Under natural conditions, the adsorption of ions at the solid-water interface may be strongly influenced by the adsorption of organic matter. In this paper, we describe the adsorption of fulvic acid (FA) by metal (hydr)oxide surfaces with a heterogeneous surface complexation model, the ligand and ch

  9. Spectroscopy of surface adsorbed molecules. Progress report, May 1, 1984-April 31, 1985

    International Nuclear Information System (INIS)

    Topics covered include the University of Virginia Tunneling Microscope, improvements in barrier height analysis for tunneling microscope and fabricated doped junctions, zero bias anomalies in doped tunnel junctions, tunnel barrier modifications with evaporated metal layers onto AlOx, and photoelectron spectroscopy studies of barriers and doped barriers

  10. Spectroscopy of surface adsorbed molecules (scanning tunneling microscopy). Progress report, May 1, 1985-April 30, 1986

    International Nuclear Information System (INIS)

    A review of the scanning tunneling microscopy program is given. This article contains a description of the design and fabrication of the microscope in addition to description of studies which use the microscope: studies of charge-density waves and studies of tunnel junctions doped with metals and semiconductors. 48 refs., 26 figs

  11. Effect of heavy metal cations on the fate of extracellular DNA adsorbed and bound on clay minerals.

    OpenAIRE

    Ascher J.; Ceccherini M.T.; Arfaioli P.; Borgogni F.; Pietramellara G.

    2011-01-01

    The presence of high-valent metal cations on clay mineral surfaces is hypothesised to induce conformational changes in the secondary and tertiary structure of the DNA molecule adsorbed and bound onto clays, defined as M-conformation, and its condensation. The hypothesis that these reversible phenomena could enhance the resistance of DNA to enzymatic degradation strongly encourages the studies on the effects of heavy metal contamination in clay rich soils on the fate of extracellular soil DNA ...

  12. Pulse radiolysis study of reaction of bull serum albumin electron adduct with oxygen. Polychromatic kinetics of reaction with adsorbed oxygen

    International Nuclear Information System (INIS)

    By the method of pulse radiolysis the reaction of bull serum albumin electron adduct with oxygen is investigated. As pulsed radiation source electron linear accelerators with particle energy of 8.0 and 4.5 MeV and pulse time of 40 ns and 2.2 μs, respectively have been used. It is assumed that the disappearance of protein electron adduct occurs in the course of its interaction with oxygen adsorbed on protein globular molecule

  13. Effect of alkane chain length and counterion on the freezing transition of cationic surfactant adsorbed film at alkane mixture - water interfaces.

    Science.gov (United States)

    Tokiwa, Yuhei; Sakamoto, Hiroyasu; Takiue, Takanori; Aratono, Makoto; Matsubara, Hiroki

    2015-05-21

    Penetration of alkane molecules into the adsorbed film gives rise to a surface freezing transition of cationic surfactant at the alkane-water interface. To examine the effect of the alkane chain length and counterion on the surface freezing, we employed interfacial tensiometry and ellipsometry to study the interface of cetyltrimethylammonium bromide and cetyltrimethylammonium chloride aqueous solutions against dodecane, tetradecane, hexadecane, and their mixtures. Applying theoretical equations to the experimental results obtained, we found that the alkane molecules that have the same chain length as the surfactant adsorb preferentially into the surface freezing film. Furthermore, we demonstrated that the freezing transition temperature of cationic surfactant adsorbed film was independent of the kind of counterion. PMID:25932500

  14. Data base of chemical explosions in Kazakhstan

    Energy Technology Data Exchange (ETDEWEB)

    Demin, V.N. [National Nuclear Center of Republic of Kazakhstan Institute of Geophysical Researches (Kazakhstan); Malahova, M.N. [National Nuclear Center of Republic of Kazakhstan Institute of Geophysical Researches (Kazakhstan); Martysevich, P.N. [National Nuclear Center of Republic of Kazakhstan Institute of Geophysical Researches (Kazakhstan); Mihaylova, N.N. [National Nuclear Center of Republic of Kazakhstan Institute of Geophysical Researches (Kazakhstan); Nurmagambetov, A. [National Nuclear Center of Republic of Kazakhstan Institute of Geophysical Researches (Kazakhstan); Kopnichev, Yu.F. D. [National Nuclear Center of Republic of Kazakhstan Institute of Geophysical Researches (Kazakhstan); Edomin, V.I. [National Nuclear Center of Republic of Kazakhstan Institute of Geophysical Researches (Kazakhstan)

    1996-12-01

    Within the bounds of this report, the following works were done: (1) Information about explosion quarries, located in Southern, Eastern and Northern Kasakstan was summarized. (2) The general information about seismicity of areas of location of explosion quarries was adduced. (3) The system of observation and seismic apparatus, recording the local earthquakes and quarry explosions at the territory of Kazakstan were described. (4) Data base of quarry explosions, that were carried out in Southern, Eastern and Northern Kazakstan during 1995 and first half of 1996 year was adduced. (5) Upon the data of registration of explosions in Southern Kazakstan the correlative dependences between power class of explosions and summary weight of charge were constructed. (6) Seismic records of quarry explosions were adduced. It is necessary to note, that the collection of data about quarry explosions in Kazakstan in present time is very difficult task. Organizations, that makes these explosions, are always suffering reorganizations and sometimes it is actually impossible to receive all the necessary information. Some quarries are situated in remote, almost inaccessible regions, and within the bounds of supplier financing not the every quarry was in success to visit. So the present data base upon the chemical explosions for 1995 is not full and in further it`s expansion is possible.

  15. Mass and Force Sensing of an Adsorbate on a Beam Resonator Sensor

    Directory of Open Access Journals (Sweden)

    Yin Zhang

    2015-06-01

    Full Text Available The mass sensing superiority of a micro-/nano-mechanical resonator sensor over conventional mass spectrometry has been, or at least is being firmly established. Because the sensing mechanism of a mechanical resonator sensor is the shifts of resonant frequencies, how to link the shifts of resonant frequencies with the material properties of an analyte formulates an inverse problem. Besides the analyte/adsorbate mass, many other factors, such as position and axial force, can also cause the shifts of resonant frequencies. The in situ measurement of the adsorbate position and axial force is extremely difficult if not impossible, especially when an adsorbate is as small as a molecule or an atom. Extra instruments are also required. In this study, an inverse problem of using three resonant frequencies to determine the mass, position and axial force is formulated and solved. The accuracy of the inverse problem solving method is demonstrated, and how the method can be used in the real application of a nanomechanical resonator is also discussed. Solving the inverse problem is helpful to the development and application of a mechanical resonator sensor for two reasons: reducing extra experimental equipment and achieving better mass sensing by considering more factors.

  16. Turning things downside up: Adsorbate induced water flipping on Pt(111)

    International Nuclear Information System (INIS)

    We have examined the adsorption of the weakly bound species N2, O2, CO, and Kr on the (√(37)×√(37))R25.3∘ water monolayer on Pt(111) using a combination of molecular beam dosing, infrared reflection absorption spectroscopy, and temperature programmed desorption. In contrast to multilayer crystalline ice, the adsorbate-free water monolayer is characterized by a lack of dangling OH bonds protruding into the vacuum (H-up). Instead, the non-hydrogen-bonded OH groups are oriented downward (H-down) to maximize their interaction with the underlying Pt(111) substrate. Adsorption of Kr and O2 have little effect on the structure and vibrational spectrum of the “√(37)” water monolayer while adsorption of both N2, and CO are effective in “flipping” H-down water molecules into an H-up configuration. This “flipping” occurs readily upon adsorption at temperatures as low as 20 K and the water monolayer transforms back to the H-down, “√(37)” structure upon adsorbate desorption above 35 K, indicating small energy differences and barriers between the H-down and H-up configurations. The results suggest that converting water in the first layer from H-down to H-up is mediated by the electrostatic interactions between the water and the adsorbates

  17. Single bank NOx adsorber for heavy duty diesel engines

    NARCIS (Netherlands)

    Genderen, M. van; Aken, M.G. van

    2003-01-01

    In a NOx adsorber programme the feasibility for applying this technology to heavy duty diesel engines was investigated. After modelling and simulations for realising best λ < 1 engine conditions a platform was build which was used to obtain good NOx adsorber regeneration settings in a number of stea

  18. Sulfometuron incorporation in cationic micelles adsorbed on montmorillonite.

    Science.gov (United States)

    Mishael, Yael Golda; Undabeytia, Tomas; Rytwo, Giora; Papahadjopoulos-Sternberg, Brigitte; Rubin, Baruch; Nir, Shlomo

    2002-05-01

    The aim of this study was to understand the interactions between alkylammonium cations present as monomers and micelles and a clay mineral, montmorillonite, to develop slow release formulations of anionic herbicides, such as sulfometuron (SFM) whose leaching in soils is an environmental and economic problem. In the proposed formulation the herbicide is incorporated in positively charged micelles of quaternary amine cations, which in turn adsorb on the negatively charged clay. The adsorption of hexadecyltrimethylammonium (HDTMA) and octadecyltrimethylammonium (ODTMA) on montmorillonite was studied above and below their critical micelle concentrations (CMC). At concentrations above the CMC, the loading exceeded the clay's cation exchange capacity (CEC) and indicated higher affinity of the cation with the longer alkyl chain. An adsorption model could adequately simulate adsorption at concentrations below the CMC, and yield fair predictions for the effect of ionic strength. The model indicated that above the CMC adsorbed micelles contributed significantly to the amount of ODTMA adsorbed. Evidence for adsorption of ODTMA micelles on montmorillonite was provided by X-ray diffraction, freeze-fracture electron microscopy, and dialysis bag measurements. SFM was not adsorbed directly on the clay mineral, and adsorbed at low levels, when the organic cation was adsorbed as monomers. In contrast, a large fraction of SFM adsorbed on the clay mineral when incorporated in micelles that adsorbed on the clay. PMID:11982411

  19. A nuclear standard high-efficiency adsorber for iodine

    International Nuclear Information System (INIS)

    The structure of a nuclear standard high-efficiency adsorber, adsorbent and its performance are introduced. The performance and structure were compared with the same kind product of other firms. The results show that the leakage rate is less than 0.005%

  20. Selective sorption of perfluorooctane sulfonate on molecularly imprinted polymer adsorbents

    Institute of Scientific and Technical Information of China (English)

    Shubo DENG; Danmeng SHUAI; Qiang YU; Jun HUANG; Gang YU

    2009-01-01

    Perfluorooctane sulfonate (PFOS), as a potential persistent organic pollutant, has been widely detected in water environments, and has become a great concern in recent years. PFOS is very stable and difficult to decompose using conventional techniques. Sorption may be an attractive method to remove it from water. In this study, the molecularly imprinted polymer (MIP) adsorbents were prepared through the polymerization of 4-vinylpyridine under different preparation conditions in order to remove perfluorooctane sulfonate (PFOS) from water. The MIP adsorbents using perfluorooctanoic acid (PFOA) as the template had good imprinting effects and could selectively remove PFOS from aqueous solution. The sorption behaviors including sorption kinetics,isotherms, and effect of pH, salt, and competitive anions were investigated. Experimental results showed that the sorption of PFOS On the MIP adsorbents was very fast, pH-dependent, and highly selective. The achieved fast sorption equilibrium within 1 h was attributed to the surface sorption on the fine adsorbents. The sorption isotherms showed that the sorption selectivity of PFOS on the MIP adsorbents decreased at high PFOS concentrations, which may be due to the double-layer sorption and the formation of PFOS micelles on the sorbent surface. The sorption of PFOS on the MIP adsorbents was mainly dominated by the electrostatic interaction between the protonated vinylpyridine on the adsorbent surface and the anionic PFOS. The prepared MIP adsorbents can potentially be applied in water and wastewater treatment for selective removal of PFOS.

  1. Synthesis and properties of porous zeolite aluminosilicate adsorbents

    International Nuclear Information System (INIS)

    Environmentally safe non-energy-intensive methods of the synthesis have been developed and the properties of solid inorganic nanostructured zeolite-like adsorbents of a broad spectrum have been studied. The sorption capacities of the adsorbents with respect to various components of water pollution have been determined

  2. The Condensation of Water on Adsorbed Viruses

    NARCIS (Netherlands)

    Alonso Carnicero, J.M.; Tatti, F.; Chuvilin, A.; Mam, K.; Ondarcuhu, T.; Bittner, A.M.

    2013-01-01

    The wetting and dewetting behavior of biological nanostructures and to a greater degree single molecules is not well-known even though their contact with water is the basis for all biology. Here, we show that environmental electron microscopy (EM) can be applied as a means of imaging the condensatio

  3. Multichannel Detection and Differentiation of Explosives with a Quantum Dot Array.

    Science.gov (United States)

    Peveler, William J; Roldan, Alberto; Hollingsworth, Nathan; Porter, Michael J; Parkin, Ivan P

    2016-01-26

    The sensing and differentiation of explosive molecules is key for both security and environmental monitoring. Single fluorophores are a widely used tool for explosives detection, but a fluorescent array is a more powerful tool for detecting and differentiating such molecules. By combining array elements into a single multichannel platform, faster results can be obtained from smaller amounts of sample. Here, five explosives are detected and differentiated using quantum dots as luminescent probes in a multichannel platform: 2,4-dinitrotoluene (DNT), 2,4,6-trinitrotoluene (TNT), tetryl (2,4,6-trinitrophenylmethylnitramine), cyclotrimethylenetrinitramine (RDX), and pentaerythritol tetranitrate (PETN). The sharp, variable emissions of the quantum dots, from a single excitation wavelength, make them ideal for such a system. Each color quantum dot is functionalized with a different surface receptor via a facile ligation process. These receptors undergo nonspecific interactions with the explosives, inducing variable fluorescence quenching of the quantum dots. Pattern analysis of the fluorescence quenching data allows for explosive detection and identification with limits-of-detection in the ppb range. PMID:26579950

  4. Ionogenic adsorbents based on local raw materials for radiation protection

    International Nuclear Information System (INIS)

    The successful management of uranium wastes and creating the conditions for effective rehabilitation activities require special adsorbents capable of holding on the surface complexes, including radioactive elements. Currently tested and have shown promising synthetic adsorbents based pitted apricot fruits and other fruit plants. This report presents data for the establishment of ionic type available adsorbents based on Tajikistan coal. As the base for the creation of this type of adsorbent were taken the coal of the 'Ziddi' deposits. As follows from our data on the chemical composition, the studied coals contain more than 20% of the ash. According to the available literature theses ashes contains various minerals compositions that can form the adsorbent's active surface. Thus, the model for this type of activated carbon can serve as a mixture of zeolite, ion exchange resins and activated carbon itself.

  5. Kinetic Study of Lead Adsorption to Composite Biopolymer Adsorbent.

    Science.gov (United States)

    Seki; Suzuki

    1999-03-15

    A kinetic study of lead adsorption to composite biopolymer adsorbents was carried out. Spherical and membranous adsorbents containing two biopolymers, humic acid and alginic acid, were used for lead adsorption in dilute acidic solutions. The shrinking core model derived by M. G. Rao and A. K. Gupta (Chem. Eng. J. 24, 181, 1982) was applied to describe the rate process of lead adsorption to spherical adsorbents (average radii of 0.12, 0.15, and 0.16 cm). Furthermore, the shrinking core model was modified and adapted for description of the rate process of lead adsorption to membranous adsorbent (average thickness of 0.0216 cm). The adsorption rate process for the both cases was well described and average apparent lead diffusion coefficients of about 6 x 10(-6) and 7 x 10(-6) cm2 s-1 were found for the spherical and membranous adsorbents, respectively. Copyright 1999 Academic Press. PMID:10049553

  6. Adsorption of Fluoride Ion by Inorganic Cerium Based Adsorbent

    Institute of Scientific and Technical Information of China (English)

    Jiao Zhongzhi(焦中志); Chen Zhonglin; Yang Min; Zhang Yu; Li Guibai

    2004-01-01

    Excess of fluoride in drinking water is harmful to human health, the concentration of F- ions must be maintained in the range of 0.5 to 1.5 mg/L. An inorganic cerium based adsorbent (CTA) is developed on the basis of research of adsorption of fluoride on cerium oxide hydrate. Some adsorption of fluoride by CTA adsorbent experiments were carried out, and results showed that CTA adsorbent has a quick adsorption speed and a large adsorption capacity. Adsorption follows Freundlich isotherm, and low pH value helps fluoride removal. Some physical-chemical characteristics of CTA adsorbent were experimented, fluoride removal mechanism was explored, and results showed that hydroxyl group of CTA adsorbent played an important role in the fluoride removal.

  7. Pulse radiolysis investigation of the reaction of the electronic adduct of bovine serum albumin with oxygen. Polychromatic kinetics of the reaction with adsorbed oxygen

    International Nuclear Information System (INIS)

    The method of pulse radiolysis was used to investigate the reaction of the electronic adduct of bovine serum albumin with oxygen. It was suggested that the disappearance of the electronic adduct of the protein occurs in the course of its interaction with oxygen adsorbed on the globular protein molecule

  8. Explosives Detection: Exploitation of the Physical Signatures

    Science.gov (United States)

    Atkinson, David

    2010-10-01

    Explosives based terrorism is an ongoing threat that is evolving with respect to implementation, configuration and materials used. There are a variety of devices designed to detect explosive devices, however, each technology has limitations and operational constraints. A full understanding of the signatures available for detection coupled with the array of detection choices can be used to develop a conceptual model of an explosives screening operation. Physics based sensors provide a robust approach to explosives detection, typically through the identification of anomalies, and are currently used for screening in airports around the world. The next generation of detectors for explosives detection will need to be more sensitive and selective, as well as integrate seamlessly with devices focused on chemical signatures. An appreciation for the details of the physical signature exploitation in cluttered environments with time, space, and privacy constraints is necessary for effective explosives screening of people, luggage, cargo, and vehicles.

  9. Explosive Surface Hardening of Austenitic Stainless Steel

    Science.gov (United States)

    Kovacs-Coskun, T.

    2016-04-01

    In this study, the effects of explosion hardening on the microstructure and the hardness of austenitic stainless steel have been studied. The optimum explosion hardening technology of austenitic stainless steel was researched. In case of the explosive hardening used new idea mean indirect hardening setup. Austenitic stainless steels have high plasticity and can be easily cold formed. However, during cold processing the hardening phenomena always occurs. Upon the explosion impact, the deformation mechanism indicates a plastic deformation and this deformation induces a phase transformation (martensite). The explosion hardening enhances the mechanical properties of the material, includes the wear resistance and hardness. In case of indirect hardening as function of the setup parameters specifically the flayer plate position the hardening increased differently. It was find a relationship between the explosion hardening setup and the hardening level.

  10. Functionalized molecules studied by STM: motion, switching and reactivity

    International Nuclear Information System (INIS)

    Functionalized molecules represent the central issue of molecular nanotechnology. Scanning tunnelling microscopy (STM) is a powerful method to investigate such molecules, because it allows us to image them with sub-molecular resolution when adsorbed on a surface and can be used at the same time as a tool to manipulate single molecules in a controlled way. Such studies permit deep insight into the conformational, mechanical and electronic structure and thus functionalities of the molecules. In this review, recent experiments on specially designed molecules, acting as model systems for molecular nanotechnology, are reviewed. The presented studies focus on key functionalities: lateral rolling and hopping motion on a supporting surface, the switching behaviour of azobenzene derivatives by using the STM tip and the controlled reactivity of molecular side groups, which enable the formation of covalently bound molecular nanoarchitectures. (topical review)

  11. Trace Detection of RDX, HMX and PETN Explosives Using a Fluorescence Spot Sensor.

    Science.gov (United States)

    Wang, Chen; Huang, Helin; Bunes, Benjamin R; Wu, Na; Xu, Miao; Yang, Xiaomei; Yu, Li; Zang, Ling

    2016-01-01

    1,3,5-trinitroperhydro-1,3,5-triazine (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and pentaerythritol tetranitrate (PETN), the major components in plastic explosives, pose a significant threat to public safety. A quick, sensitive, and low-cost detection method for these non-volatile explosives is eagerly demanded. Here we present a fluo-spot approach, which can be employed for in situ detection of trace amount of explosives. The sensor molecule is a charge-transfer fluorophore, DCM, which is strongly fluorescent in its pristine state, but non-fluorescent after the quick reaction with NO2· (or NO2(+)) generated from the UV photolysis of RDX, HMX (or PETN). When fabricated within silica gel TLC plate, the fluo-spot sensor features high sensitivity owing to the large surface area and porous structure of the substrate. The sensor reaction mechanism was verified by various experimental characterizations, including chromatography, UV-Vis absorption and fluorescence spectroscopy, MS and (1)H NMR spectrometry. The fluo-spot also demonstrated high selectivity towards RDX, HMX and PETN, as no significant fluorescence quenching was observed for other chemical compounds including common nitro-aromatic explosives and inorganic oxidative compounds. The DCM sensor can also be used as an economical spray kit to directly spot the explosives by naked eyes, implying great potential for quick, low-cost trace explosives detection. PMID:27146290

  12. Computer code to predict the heat of explosion of high energy materials.

    Science.gov (United States)

    Muthurajan, H; Sivabalan, R; Pon Saravanan, N; Talawar, M B

    2009-01-30

    The computational approach to the thermochemical changes involved in the process of explosion of a high energy materials (HEMs) vis-à-vis its molecular structure aids a HEMs chemist/engineers to predict the important thermodynamic parameters such as heat of explosion of the HEMs. Such a computer-aided design will be useful in predicting the performance of a given HEM as well as in conceiving futuristic high energy molecules that have significant potential in the field of explosives and propellants. The software code viz., LOTUSES developed by authors predicts various characteristics of HEMs such as explosion products including balanced explosion reactions, density of HEMs, velocity of detonation, CJ pressure, etc. The new computational approach described in this paper allows the prediction of heat of explosion (DeltaH(e)) without any experimental data for different HEMs, which are comparable with experimental results reported in literature. The new algorithm which does not require any complex input parameter is incorporated in LOTUSES (version 1.5) and the results are presented in this paper. The linear regression analysis of all data point yields the correlation coefficient R(2)=0.9721 with a linear equation y=0.9262x+101.45. The correlation coefficient value 0.9721 reveals that the computed values are in good agreement with experimental values and useful for rapid hazard assessment of energetic materials. PMID:18513863

  13. Trace Detection of RDX, HMX and PETN Explosives Using a Fluorescence Spot Sensor

    Science.gov (United States)

    Wang, Chen; Huang, Helin; Bunes, Benjamin R.; Wu, Na; Xu, Miao; Yang, Xiaomei; Yu, Li; Zang, Ling

    2016-05-01

    1,3,5-trinitroperhydro-1,3,5-triazine (RDX), octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and pentaerythritol tetranitrate (PETN), the major components in plastic explosives, pose a significant threat to public safety. A quick, sensitive, and low-cost detection method for these non-volatile explosives is eagerly demanded. Here we present a fluo-spot approach, which can be employed for in situ detection of trace amount of explosives. The sensor molecule is a charge-transfer fluorophore, DCM, which is strongly fluorescent in its pristine state, but non-fluorescent after the quick reaction with NO2· (or NO2+) generated from the UV photolysis of RDX, HMX (or PETN). When fabricated within silica gel TLC plate, the fluo-spot sensor features high sensitivity owing to the large surface area and porous structure of the substrate. The sensor reaction mechanism was verified by various experimental characterizations, including chromatography, UV-Vis absorption and fluorescence spectroscopy, MS and 1H NMR spectrometry. The fluo-spot also demonstrated high selectivity towards RDX, HMX and PETN, as no significant fluorescence quenching was observed for other chemical compounds including common nitro-aromatic explosives and inorganic oxidative compounds. The DCM sensor can also be used as an economical spray kit to directly spot the explosives by naked eyes, implying great potential for quick, low-cost trace explosives detection.

  14. Adlayer structure dependent ultrafast desorption dynamics in carbon monoxide adsorbed on Pd (111)

    Science.gov (United States)

    Hong, Sung-Young; Xu, Pan; Camillone, Nina R.; White, Michael G.; Camillone, Nicholas

    2016-07-01

    We report our ultrafast photoinduced desorption investigation of the coverage dependence of substrate-adsorbate energy transfer in carbon monoxide adlayers on the (111) surface of palladium. As the CO coverage is increased, the adsorption site population shifts from all threefold hollows (up to 0.33 ML), to bridge and near bridge (>0.5 to 0.6 ML) and finally to mixed threefold hollow plus top site (at saturation at 0.75 ML). We show that between 0.24 and 0.75 ML this progression of binding site motifs is accompanied by two remarkable features in the ultrafast photoinduced desorption of the adsorbates: (i) the desorption probability increases roughly two orders magnitude, and (ii) the adsorbate-substrate energy transfer rate observed in two-pulse correlation experiments varies nonmonotonically, having a minimum at intermediate coverages. Simulations using a phenomenological model to describe the adsorbate-substrate energy transfer in terms of frictional coupling indicate that these features are consistent with an adsorption-site dependent electron-mediated energy coupling strength, ηel, that decreases with binding site in the order: three-fold hollow > bridge and near bridge > top site. This weakening of ηel largely counterbalances the decrease in the desorption activation energy that accompanies this progression of adsorption site motifs, moderating what would otherwise be a rise of several orders of magnitude in the desorption probability. Within this framework, the observed energy transfer rate enhancement at saturation coverage is due to interadsorbate energy transfer from the copopulation of molecules bound in three-fold hollows to their top-site neighbors.

  15. Controlling Catalytic Selectivity via Adsorbate Orientation on the Surface: From Furfural Deoxygenation to Reactions of Epoxides.

    Science.gov (United States)

    Pang, Simon H; Medlin, J Will

    2015-04-16

    Specificity to desired reaction products is the key challenge in designing solid catalysts for reactions involving addition or removal of oxygen to/from organic reactants. This challenge is especially acute for reactions involving multifunctional compounds such as biomass-derived aromatic molecules (e.g., furfural) and functional epoxides (e.g., 1-epoxy-3-butene). Recent surface-level studies have shown that there is a relationship between adsorbate surface orientation and reaction selectivity in the hydrogenation pathways of aromatic oxygenates and the ring-opening or ring-closing pathways of epoxides. Control of the orientation of reaction intermediates on catalytic surfaces by modifying the surface or near-surface environment has been shown to be a promising method of affecting catalytic selectivity for reactions of multifunctional molecules. In this Perspective, we review recent model studies aimed at understanding the surface chemistry for these reactions and studies that utilize this insight to rationally design supported catalysts. PMID:26263134

  16. Surface Chirality of Gly-Pro Dipeptide Adsorbed on a Cu(110) Surface.

    Science.gov (United States)

    Cruguel, Hervé; Méthivier, Christophe; Pradier, Claire-Marie; Humblot, Vincent

    2015-07-01

    The adsorption of chiral Gly-Pro dipeptide on Cu(110) has been characterized by combining in situ polarization modulation infrared reflection absorption spectroscopy (PM-RAIRS) and X-ray photoelectron spectroscopy (XPS). The chemical state of the dipeptide, and its anchoring points and adsorption geometry, were determined at various coverage values. Gly-Pro molecules are present on Cu(110) in their anionic form (NH2 /COO(-)) and adsorb under a 3-point binding via both oxygen atoms of the carboxylate group and via the nitrogen atom of the amine group. Low-energy electron diffraction (LEED) and scanning tunneling microscopy (STM) have shown the presence of an extended 2D chiral array, sustained via intermolecular H-bonds interactions. Furthermore, due to the particular shape of the molecule, only one homochiral domain is formed, creating thus a truly chiral surface. PMID:25847844

  17. NMR Studies of the Dynamics of HD Adsorbed on MCM-41

    Science.gov (United States)

    Huan, Chao; Hamida, Jaha; Sullivan, Neil

    We report the results of measurements of the nuclear spin-spin and spin-lattice relaxation times of a monolayer of HD molecules adsorbed on MCM-41 for temperatures 1 . 5 < T < 20 K. Two distinct characteristic relaxation times are observed. A slow diffusion process for 5 < T < 8 . 8 K and a faster rate with a distinctly different activation energy for 8 . 9 < T < 12 K. The behavior is fluid-like above 12 K. We discuss the results in terms of an expected cluster formation at low temperatures followed by the diffusion of single molecules at high temperatures. Work suported by the National Science Foundation - DMR-1303599 and DMR-1157490 (National High Magnetic Field Laboratory).

  18. Comparative study of normal and branched alkane monolayer films adsorbed on a solid surface. I. Structure

    DEFF Research Database (Denmark)

    Enevoldsen, Ann Dorrit; Hansen, Flemming Yssing; Diama, A.;

    2007-01-01

    ) tetracosane film is roughly the same as the bulk melting point, the surface strongly stabilizes the 2D squalane film such that its melting point is 91 K above its value in bulk. Therefore, squalane, like tetracosane, will be a poor lubricant in those nanoscale devices that require a fluid lubricant at room......The structure of a monolayer film of the branched alkane squalane (C30H62) adsorbed on graphite has been studied by neutron diffraction and molecular dynamics (MD) simulations and compared with a similar study of the n-alkane tetracosane (n-C24H52). Both molecules have 24 carbon atoms along their...... backbone and squalane has, in addition, six methyl side groups. Upon adsorption, there are significant differences as well as similarities in the behavior of these molecular films. Both molecules form ordered structures at low temperatures; however, while the melting point of the two-dimensional (2D...

  19. Comparative study of normal and branched alkane monolayer films adsorbed on a solid surface. II. Dynamics

    DEFF Research Database (Denmark)

    Enevoldsen, Ann Dorrit; Hansen, Flemming Yssing; Diama, A.;

    2007-01-01

    The dynamics of monolayer films of the n-alkane tetracosane (n-C24H52) and the branched alkane squalane (C30H62) adsorbed on graphite have been studied by quasielastic and inelastic neutron scattering and molecular dynamics (MD) simulations. Both molecules have 24 carbon atoms along their carbon...... backbone, and squalane has an additional six methyl side groups symmetrically placed along its length. The authors' principal objective has been to determine the influence of the side groups on the dynamics of the squalane monolayer and thereby assess its potential as a nanoscale lubricant. To investigate...... analysis of the quasielastic scattering. They conclude that there are no major differences in the monolayer dynamics caused by intramolecular branching. It remains to be seen whether this similarity in monolayer dynamics also holds for the lubricating properties of these molecules in confined geometries...

  20. Milestone Report - Complete New Adsorbent Materials for Marine Testing to Demonstrate 4.5 g-U/kg Adsorbent

    Energy Technology Data Exchange (ETDEWEB)

    Janke, Christopher James [ORNL; Das, Sadananda [ORNL; Oyola, Yatsandra [ORNL; Mayes, Richard T. [ORNL; Saito, Tomonori [ORNL; Brown, Suree [ORNL; Gill, Gary [PNNL; Kuo, Li-Jung [PNNL; Wood, Jordana [PNNL

    2014-08-01

    This report describes work on the successful completion of Milestone M2FT-14OR03100115 (8/20/2014) entitled, “Complete new adsorbent materials for marine testing to demonstrate 4.5 g-U/kg adsorbent”. This effort is part of the Seawater Uranium Recovery Program, sponsored by the U.S. Department of Energy, Office of Nuclear Energy, and involved the development of new adsorbent materials at the Oak Ridge National Laboratory (ORNL) and marine testing at the Pacific Northwest National Laboratory (PNNL). ORNL has recently developed two new families of fiber adsorbents that have demonstrated uranium adsorption capacities greater than 4.5 g-U/kg adsorbent after marine testing at PNNL. One adsorbent was synthesized by radiation-induced graft polymerization of itaconic acid and acrylonitrile onto high surface area polyethylene fibers followed by amidoximation and base conditioning. This fiber showed a capacity of 4.6 g-U/kg adsorbent in marine testing at PNNL. The second adsorbent was prepared by atom-transfer radical polymerization of t-butyl acrylate and acrylonitrile onto halide-functionalized round fibers followed by amidoximation and base hydrolysis. This fiber demonstrated uranium adsorption capacity of 5.4 g-U/kg adsorbent in marine testing at PNNL.

  1. Stellar Explosions: Hydrodynamics and Nucleosynthesis

    Science.gov (United States)

    José, Jordi

    2015-12-01

    Stars are the main factories of element production in the universe through a suite of complex and intertwined physical processes. Such stellar alchemy is driven by multiple nuclear interactions that through eons have transformed the pristine, metal-poor ashes leftover by the Big Bang into a cosmos with 100 distinct chemical species. The products of stellar nucleosynthesis frequently get mixed inside stars by convective transport or through hydrodynamic instabilities, and a fraction of them is eventually ejected into the interstellar medium, thus polluting the cosmos with gas and dust. The study of the physics of the stars and their role as nucleosynthesis factories owes much to cross-fertilization of different, somehow disconnected fields, ranging from observational astronomy, computational astrophysics, and cosmochemistry to experimental and theoretical nuclear physics. Few books have simultaneously addressed the multidisciplinary nature of this field in an engaging way suitable for students and young scientists. Providing the required multidisciplinary background in a coherent way has been the driving force for Stellar Explosions: Hydrodynamics and Nucleosynthesis. Written by a specialist in stellar astrophysics, this book presents a rigorous but accessible treatment of the physics of stellar explosions from a multidisciplinary perspective at the crossroads of computational astrophysics, observational astronomy, cosmochemistry, and nuclear physics. Basic concepts from all these different fields are applied to the study of classical and recurrent novae, type I and II supernovae, X-ray bursts and superbursts, and stellar mergers. The book shows how a multidisciplinary approach has been instrumental in our understanding of nucleosynthesis in stars, particularly during explosive events.

  2. Explosive site percolation and finite size hysteresis

    OpenAIRE

    Bastas, Nikolaos; Kosmidis, Kosmas; Argyrakis, Panos

    2011-01-01

    We report the critical point for site percolation for the "explosive" type for 2D square lattices using Monte Carlo simulations and compare it to the classical well known percolation. We use similar algorithms as have been recently reported for bond percolation and networks. We calculate the "explosive" site percolation threshold as $p_c=0.695$ and we find evidence that "explosive" site percolation surprisingly may belong to a different universality class than bond percolation on lattices, pr...

  3. New Dark Matter Detector using Nanoscale Explosives

    OpenAIRE

    Lopez, Alejandro; Drukier, Andrzej; Freese, Katherine; Kurdak, Cagliyan; Tarle, Gregory

    2014-01-01

    We present nanoscale explosives as a novel type of dark matter detector and study the ignition properties. When a Weakly Interacting Massive Particle WIMP from the Galactic Halo elastically scatters off of a nucleus in the detector, the small amount of energy deposited can trigger an explosion. For specificity, this paper focuses on a type of two-component explosive known as a nanothermite, consisting of a metal and an oxide in close proximity. When the two components interact they undergo a ...

  4. Analysis of TROI-13 Steam Explosion Experiment

    OpenAIRE

    Mitja Uršič; Matjaž Leskovar

    2008-01-01

    The prediction of steam explosion inducing loads in nuclear power plants must be based on results of experimental research programmes and on simulations using validated fuel-coolant interaction codes. In this work, the TROI-13 steam explosion experiment was analysed with the fuel-coolant interaction MC3D computer code. The TROI-13 experiment is one of several experiments performed in the TROI research program and resulted in a spontaneous steam explosion using corium melt. First, the TROI-13 ...

  5. Is a Cambrian Explosion Coming for Robotics?

    OpenAIRE

    Gill A. Pratt

    2015-01-01

    About half a billion years ago, life on earth experienced a short period of very rapid diversification called the "Cambrian Explosion." Many theories have been proposed for the cause of the Cambrian Explosion, one of the most provocative being the evolution of vision, allowing animals to dramatically increase their ability to hunt and find mates. Today, technological developments on several fronts are fomenting a similar explosion in the diversification and applicability of robotics. Many of ...

  6. Mechanism of the Ammonia Molecules Protonation on the Naturally Oxidized Silicon Surface

    OpenAIRE

    F.A. Ptashchenko

    2015-01-01

    The protonation of a single ammonia molecule in the presence of several (1-5) water molecules on the surface of the hydroxylated β-cristobalite surface was studied by means of density functional method with the potential B3LYP using 6-311 ++ g (d, p) basis set in the cluster approximation. The important role of surface OH-groups and H2O molecules in this process is shown. The energy required for the ammonia molecule protonation decreases with the number of adsorbed H2O molecules in the vicini...

  7. Ultraviolet Resonant Raman Enhancements in the Detection of Explosives

    Energy Technology Data Exchange (ETDEWEB)

    Short Jr., Billy Joe [Naval Postgraduate School, Monterey, CA (United States)

    2009-06-01

    Raman-based spectroscopy is potentially militarily useful for standoff detection of high explosives. Normal (non-resonance) and resonance Raman spectroscopies are both light scattering techniques that use a laser to measure the vibrational spectrum of a sample. In resonance Raman, the laser is tuned to match the wavelength of a strong electronic absorbance in the molecule of interest, whereas, in normal Raman the laser is not tuned to any strong electronic absorbance bands. The selection of appropriate excitation wavelengths in resonance Raman can result in a dramatic increase in the Raman scattering efficiency of select band(s) associated with the electronic transition. Other than the excitation wavelength, however, resonance Raman is performed experimentally the same as normal Raman. In these studies, normal and resonance Raman spectral signatures of select solid high explosive (HE) samples and explosive precursors were collected at 785 nm, 244 nm and 229 nm. Solutions of PETN, TNT, and explosive precursors (DNT & PNT) in acetonitrile solvent as an internal Raman standard were quantitatively evaluated using ultraviolet resonance Raman (UVRR) microscopy and normal Raman spectroscopy as a function of power and select excitation wavelengths. Use of an internal standard allowed resonance enhancements to be estimated at 229 nm and 244 nm. Investigations demonstrated that UVRR provided ~2000-fold enhancement at 244 nm and ~800-fold improvement at 229 nm while PETN showed a maximum of ~25-fold at 244 nm and ~190-fold enhancement at 229 nm solely from resonance effects when compared to normal Raman measurements. In addition to the observed resonance enhancements, additional Raman signal enhancements are obtained with ultraviolet excitation (i.e., Raman scattering scales as !4 for measurements based on scattered photons). A model, based partly on the resonance Raman enhancement results for HE solutions, is presented for estimating Raman enhancements for solid HE samples.

  8. Ultraviolet Resonant Raman Enhancements in the Detection of Explosives

    International Nuclear Information System (INIS)

    Raman-based spectroscopy is potentially militarily useful for standoff detection of high explosives. Normal (non-resonance) and resonance Raman spectroscopies are both light scattering techniques that use a laser to measure the vibrational spectrum of a sample. In resonance Raman, the laser is tuned to match the wavelength of a strong electronic absorbance in the molecule of interest, whereas, in normal Raman the laser is not tuned to any strong electronic absorbance bands. The selection of appropriate excitation wavelengths in resonance Raman can result in a dramatic increase in the Raman scattering efficiency of select band(s) associated with the electronic transition. Other than the excitation wavelength, however, resonance Raman is performed experimentally the same as normal Raman. In these studies, normal and resonance Raman spectral signatures of select solid high explosive (HE) samples and explosive precursors were collected at 785 nm, 244 nm and 229 nm. Solutions of PETN, TNT, and explosive precursors (DNT and PNT) in acetonitrile solvent as an internal Raman standard were quantitatively evaluated using ultraviolet resonance Raman (UVRR) microscopy and normal Raman spectroscopy as a function of power and select excitation wavelengths. Use of an internal standard allowed resonance enhancements to be estimated at 229 nm and 244 nm. Investigations demonstrated that UVRR provided ∼2000-fold enhancement at 244 nm and ∼800-fold improvement at 229 nm while PETN showed a maximum of ∼25-fold at 244 nm and ∼190-fold enhancement at 229 nm solely from resonance effects when compared to normal Raman measurements. In addition to the observed resonance enhancements, additional Raman signal enhancements are obtained with ultraviolet excitation (i.e., Raman scattering scales as 4 for measurements based on scattered photons). A model, based partly on the resonance Raman enhancement results for HE solutions, is presented for estimating Raman enhancements for solid HE

  9. The gas dynamics of explosions

    CERN Document Server

    Lee,\tJohn H S

    2016-01-01

    Explosions, and the non-steady shock propagation associated with them, continue to interest researchers working in different fields of physics and engineering (such as astrophysics and fusion). Based on the author's course in shock dynamics, this book describes the various analytical methods developed to determine non-steady shock propagation. These methods offer a simple alternative to the direct numerical integration of the Euler equations and offer a better insight into the physics of the problem. Professor Lee presents the subject systematically and in a style that is accessible to graduate students and researchers working in shock dynamics, combustion, high-speed aerodynamics, propulsion and related topics.

  10. Explosive demolition of activated concrete

    International Nuclear Information System (INIS)

    This paper describes the removal of a radiologically contaminated concrete pad. This pad was removed during 1979 by operating personnel under the direction of the Waste Management Program of EG and G Idaho, Inc. The concrete pad was the foundation for the Organic Moderated Reactor Experiment (OMRE) reactor vessel located at the Idaho National Engineering Laboratory (INEL). The pad consisted of a cylindrical concrete slab 15 ft in diameter, 2 ft thick, and reinforced with steel bar. It was poured directly onto basalt rocks approximately 20 ft below grade. The entire pad contained induced radioactivity and was therefore demolished, boxed, and buried rather than being decontaminated. The pad was demolished by explosive blasting

  11. 75 FR 1085 - Commerce in Explosives; List of Explosive Materials (2009R-18T)

    Science.gov (United States)

    2010-01-08

    ... 31, 2008 (Docket No. ATF 28N, 73 FR 80428). Notice of List of Explosive Materials Pursuant to 18 U.S... tetrazene hydrate]. Tetrazole explosives. Tetryl . Tetrytol. Thickened inorganic oxidizer salt...

  12. 75 FR 70291 - Commerce in Explosives; List of Explosive Materials (2010R-27T)

    Science.gov (United States)

    2010-11-17

    ..., 75 FR 1085). Notice of List of Explosive Materials Pursuant to 18 U.S.C. 841(d) and 27 CFR 555.23, I.... Tetrazene [tetracene, tetrazine, 1(5-tetrazolyl)-4-guanyl tetrazene hydrate]. Tetrazole explosives....

  13. 77 FR 58410 - Commerce in Explosives; List of Explosive Materials (2012R-10T)

    Science.gov (United States)

    2012-09-20

    ..., 76 FR 64974). Notice of List of Explosive Materials Pursuant to 18 U.S.C. 841(d) and 27 CFR 555.23, I.... Tetrazene [tetracene, tetrazine, 1(5-tetrazolyl)-4-guanyl tetrazene hydrate]. Tetrazole explosives....

  14. Neutron reflectivity study of adsorbed diblock copolymers

    International Nuclear Information System (INIS)

    This paper summarizes our cumulative work on neutron reflectivity studies of polystyrene-poly(vinyl-2-pyridine) (PS-PVP) and polystyrenepolyethylene oxide (PS-PEO) adsorbed at a quartz-solvent interface. Deuterated toluene was chosen as the solvent since it is a good solvent for PS and a poor one for either of the other two blocks. In this case, the polystyrene dangles into the solvent while the other block acts as an anchor. The neutron reflectivity studies reveal that the form of the polymer density profile normal to the substrate may be varied from an extended ''brush'' to a condensed ''mushroom'' conformation by manipulating the ratio of the molecular weights of the two blocks. In addition, we present new data on the PS-PEO system in a poor solvent, deuterated cyclohexane, under conditions of shear flow in Poiseuille geometry. We find that when the PS-PEO diblock is absorbed from cyclohexane and is allowed to relax, the PS chain takes on a ''mushroom'' conformation. However, when the shear is applied, the layer shear thickens due to the PS chains extended to nearly twice their original lengths

  15. Surface characterization of Ag/Titania adsorbents

    Science.gov (United States)

    Samokhvalov, Alexander; Nair, Sachin; Duin, Evert C.; Tatarchuk, Bruce J.

    2010-03-01

    The Ag/Titania adsorbent for selective removal of the desulfurization-refractive polycyclic aromatic sulfur heterocycles (PASHs) from liquid hydrocarbon fuels was prepared, its total and the Ag specific surface area were determined and the surface reaction sites in the sorbent that may be active in the adsorptive selective desulfurization were characterized by several spectroscopic and surface science techniques. The sorbent contains Ag, Ti, O and spurious C on its surface, as by the XPS measurements. Silver is present as an oxide, as judged by the XPS Auger parameter (AP). The complementary electron spin resonance (ESR) spectroscopy confirms that the majority of Ag is present in the diamagnetic Ag 1+ form, with the minor concentration (˜0.1% of total Ag) present as Ag 2+. The findings by XPS and ESR are confirmed by the XRD, UV-vis spectroscopy and thermodynamic considerations. The supported Ag is highly dispersed on the surface of the titania support, with the particle size of ˜30-60 Å depending on Ag content, with an Ag specific surface area of ˜7-14 m 2/g, vs. the total surface area of ˜114-58 m 2/g.

  16. High Explosives Research and Development (HERD) Facility

    Data.gov (United States)

    Federal Laboratory Consortium — The purpose is to provide high explosive formulation, chemical analysis, safety and performance testing, processing, X-ray, quality control and loading support for...

  17. Radiation techniques for detection of explosives

    International Nuclear Information System (INIS)

    The detection of explosive material in airport baggage requires a device that can quickly detect a small amount of explosives with a high success rate and a low positive false alarm rate. The device should be able to handle carry-on as well as checked baggage and should provide indications that are independent of the geometric configuration of the material. The mass density of an explosive compound is relatively high. Also, explosives have high nitrogen and oxygen densities. Most detection techniques exploit the nitrogen-rich nature of explosives. Although few materials have such a high nitrogen density, some plastics, clothing materials and narcotics have also high nitrogen content. In order to distinguish such innocuous materials from explosives, one needs to detect the presence of other elements, particularly oxygen. The measurement of high oxygen density in the inspected object, together with a high nitrogen density, provides a strong indication that the object contains an explosive material. This is the minimum requirement for unambiguous determination of the presence of explosives. An additional measurement will decrease the degree of ambiguity and increase the reliability of the system. A number of radiation based techniques have been developed, or are being considered for the detection of explosives. This paper reviews some of these techniques, based on the type and mode of interaction of the radiation employed

  18. Detonation Propagation Characteristics of Superposition Explosive Materials

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    In order to investigate detonation propagation characteristics of different charge patterns,the detonation velocities of superposition strip-shaped charges made up of a detonating cord and explosives were measured by a detonation velocity measuring instrument under conditions of different ignition.The experimental results and theoretical analysis show that the maximum detonation propagation velocity depends on the explosive materials with the maximum velocity among all the explosive materials.Using detonating cord in a superposition charge can shorten detonation propagation time and improve the efficiency of explosive energy.The measurement method of detonation propagation velocity and experimental results are presented and investigated.

  19. Analysis of TROI-13 Steam Explosion Experiment

    Directory of Open Access Journals (Sweden)

    Mitja Uršič

    2008-01-01

    Full Text Available The prediction of steam explosion inducing loads in nuclear power plants must be based on results of experimental research programmes and on simulations using validated fuel-coolant interaction codes. In this work, the TROI-13 steam explosion experiment was analysed with the fuel-coolant interaction MC3D computer code. The TROI-13 experiment is one of several experiments performed in the TROI research program and resulted in a spontaneous steam explosion using corium melt. First, the TROI-13 premixing simulations were performed to determine the initial conditions for the steam explosion simulations and to evaluate the melt droplets hydrodynamic fragmentation model. Next, a number of steam explosion simulations were performed, varying the steam explosion triggering position and the melt droplets mass participating in the steam explosion. The simulation results revealed that there is an important influence of the participating melt droplets mass on the calculated pressure loads, whereas the influence of the steam explosion triggering position on the steam explosion development was less expressive.

  20. Recoil ions from molecular targets: sequential Coulomb explosions

    International Nuclear Information System (INIS)

    Fast ion collision processes appear to be ideal for producing multiply charged molecular ions. The advantage of this technique has not been appreciated so far and very little work has been carried out so far. We have initiated a programme to study the formation of multiply charged molecular ions and their dissociation dynamics using fast ion beam from the pelletron. Measurements have been carried out on several molecules including N2, CO, CO2, CS2, CH4 and CH3I. Measurements of the kinetic energy distributions of the fragment ions provided novel results on the fragmentation of CS2 and CO2 ions. As expected the positive ions of S and O possessed very large kinetic energies resulting from the Coulomb explosion of highly charged molecular ions. The surprising result was that the positive ions (C+ and C2+) from the central carbon atom of the linear symmetric molecules possessed much larger energies that what is expected from the conventional physical picture of Coulomb explosion. It is concluded that the observed high kinetic energy C+ and C2+ ions are formed by sequential fragmentation of CO2n+ ions through an intermediate K-shell excited CO+* ions. (author). 4 refs., 1 fig

  1. Density-functional study of CO adsorbed on RhN (N = 2–19) clusters

    International Nuclear Information System (INIS)

    We investigate the structural, electronic and adsorption properties of one single CO molecule adsorbed on RhN (N = 2–19) clusters, using the density-functional theory in the spin-polarized generalized gradient approximation. It is found that the structural growth model of the RhN clusters transforms from double layers (N = 12–16) to three layers (N = 17–19). Three different adsorption types are the atop site adsorption for N = 6, 8, 9, 11, 12, the bridge site adsorption for N = 2–5, 7, 10, 13–15, 17 and the face adsorption for N = 16, 18, 19. The adsorption abilities of RhN clusters are related to C—O bond length, vibrational frequency, adsorption energy and the charge transfer between CO and Rh clusters as well as the electronic density of state. With the increase of Rh cluster size, the adsorption energy of CO adsorbed on RhN clusters tends to be 2.2 eV–2.3 eV, which is 0.2 eV–0.3 eV larger than the theoretical value (about 2.0 eV) of CO molecule adsorption on clean Rh (111) surface. (atomic and molecular physics)

  2. First-principles study of SF6 decomposed gas adsorbed on Au-decorated graphene

    Science.gov (United States)

    Zhang, Xiaoxing; Yu, Lei; Gui, Yingang; Hu, Weihua

    2016-03-01

    We theoretically investigated the decomposed gaseous components of sulfur hexafluoride (SF6), namely, H2S, SO2, SOF2, and SO2F2, adsorbed on pristine and Au-embedded graphene based on the revised Perdew-Burke-Ernzerhof calculation, which empirically includes a dispersion correction (DFT-D) for van der Waals interaction with standard generalized gradient approximation. Pristine graphene exhibits weak adsorption and absence of charge transfer, which indicates barely satisfactory sensing for decomposed components. The Au atom introduces magnetism to the pristine graphene after metal-embedded decoration as well as enhances conductivity. All four molecules induce certain hybridization between the molecules and Au-graphene, which results in chemical interactions. SOF2 and SO2F2 exhibit a strong chemisorption interaction with Au-graphene, while H2S and SO2 exhibit quasi-molecular binding effects. Only H2S exhibits n-type doping to Au-graphene, whereas the rest gases exhibit p-type doping. Magnetic moments fluctuate substantially in the original Au-graphene when H2S and SO2 are adsorbed. While the adsorption effects of SOF2 and SO2F2 generate magnetism quenching. The charge transfer mechanism is also discussed in this paper. These results will shed light on the valuable application of Au-embedded graphene for selective gas sensing and spintronics.

  3. Unsaturated hydrocarbons adsorbed on low coordinated Pd surface: A periodic DFT study

    Science.gov (United States)

    Belelli, Patricia G.; Ferullo, Ricardo M.; Castellani, Norberto J.

    2010-02-01

    In this work, the adsorption of several unsaturated hydrocarbon molecules on a stepped Pd(4 2 2) surface was studied. Using a periodic method based on the Density Functional Theory (DFT) formalism, different adsorption geometries for ethylene, three butene isomers ( cis/ trans-2-butene and 1-butene), acetylene and 2-butyne were investigated. The results were compared with those obtained for a free defect surface as Pd(1 1 1). The 1-butene is more stable on the free defect surface than on Pd(4 2 2). On the stepped surface, the olefins adsorb tilted towards the step and increases, in almost all the cases, the magnitude of the adsorption energy. Conversely, the 3-fold site is the most stable for the alkynes adsorption on the stepped surface, as it was found on Pd(1 1 1). The analysis of the dipole moment change indicate a charge transfer from the double bond of the olefin to the metallic surface, being higher for the Pd(1 1 1) surface. In case of the alkynes, an important back-donation is produced. Except the alkynes and the 1-butene molecule, the results show the preference of ethylene and cis/ trans-2-butene to be adsorbed on the stepped surface. These observations are related with experimental catalytic results.

  4. 27 CFR 555.181 - Reporting of plastic explosives.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 3 2010-04-01 2010-04-01 false Reporting of plastic..., FIREARMS, AND EXPLOSIVES, DEPARTMENT OF JUSTICE EXPLOSIVES COMMERCE IN EXPLOSIVES Marking of Plastic Explosives § 555.181 Reporting of plastic explosives. All persons, other than an agency of the United...

  5. 27 CFR 555.23 - List of explosive materials.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 3 2010-04-01 2010-04-01 false List of explosive..., FIREARMS, AND EXPLOSIVES, DEPARTMENT OF JUSTICE EXPLOSIVES COMMERCE IN EXPLOSIVES Administrative and Miscellaneous Provisions § 555.23 List of explosive materials. The Director shall compile a list of...

  6. 27 CFR 555.28 - Stolen explosive materials.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 3 2010-04-01 2010-04-01 false Stolen explosive materials..., AND EXPLOSIVES, DEPARTMENT OF JUSTICE EXPLOSIVES COMMERCE IN EXPLOSIVES Administrative and Miscellaneous Provisions § 555.28 Stolen explosive materials. No person shall receive, conceal, transport,...

  7. 30 CFR 75.1310 - Explosives and blasting equipment.

    Science.gov (United States)

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Explosives and blasting equipment. 75.1310... SAFETY AND HEALTH MANDATORY SAFETY STANDARDS-UNDERGROUND COAL MINES Explosives and Blasting § 75.1310 Explosives and blasting equipment. (a) Only permissible explosives, approved sheathed explosive units,...

  8. Subsurface Explosions in Granular Media

    Science.gov (United States)

    Lai, Shuyue; Houim, Ryan; Oran, Elaine

    2015-11-01

    Numerical simulations of coupled gas-granular flows are used to study properties of shock formation and propagation in media, such as sand or regolith on the moon, asteroids, or comets. The simulations were performed with a multidimensional fully compressible model, GRAF, which solves two sets of coupled Navier-Stokes equations, one for the gas and one for the granular medium. The specific case discussed here is for a subsurface explosion in a granular medium initiated by an equivalent of 200g of TNT in depths ranging from 0.1m to 3m. The background conditions of 100K, 10 Pa and loose initial particle volume fraction of 25% are consistent with an event on a comet. The initial blast creates a cavity as a granular shock expands outwards. Since the gas-phase shock propagates faster than the granular shock in loose, granular material, some gas and particles are ejected before the granular shock arrives. When the granular shock reaches the surface, a cap-like structure forms. This cap breaks and may fall back on the surface and in this process, relatively dense particle clusters form. At lower temperatures, the explosion timescales are increased and entrained particles are more densely packed.

  9. Explosive double salts and preparation

    Science.gov (United States)

    Cady, Howard H.; Lee, Kien-yin

    1984-01-01

    Applicants have discovered a new composition of matter which is an explosive addition compound of ammonium nitrate (AN) and diethylenetriamine trinitrate (DETN) in a 50:50 molar ratio. The compound is stable over extended periods of time only at temperatures higher than 46.degree. C., decomposing to a fine-grained eutectic mixture (which is also believed to be new) of AN and DETN at temperatures lower than 46.degree. C. The compound of the invention has an x-ray density of 1.61 g/cm.sup.3, explodes to form essentially only gaseous products, has higher detonation properties (i.e., detonation velocity and pressure) than those of any mechanical mixture having the same density and composition as the compound of the invention, is a quite insensitive explosive material, can be cast at temperatures attainable by high pressure steam, and is prepared from inexpensive ingredients. Methods of preparing the compound of the invention and the fine-grained eutectic composition of the invention are given.

  10. Chernobyl: Anatomy of the explosion

    International Nuclear Information System (INIS)

    On Friday, 26 April 1986, it was planned to shut down the fourth unit of the Chernobyl Atomic Power Station, U.S.S.R., for periodic maintenance. The procedure supplied the opportunity to perform a further experiment; operation of the turbine in free rotation regime, which occurs when the steam is cut down while the turbine is still running. It so happened that carrying out this experiment turned out to be the worst accident in the history of nuclear power industry. The first part of the article proceeds to a second by second detailed analysis of the causes of the catastrophe. The analysis uses official data and reports. The author covers the sequence of events, which led up to two explosions in the second hour of that tragic morning. In the second part of the article, the author provides hints and suggestions, so that 'the tragedy of Chernobyl does not become a useless lesson'. With regard to what, so far, has been published, the novelty of the article may be a diagram showing the excessive changes that affected the main parameters (power, water flow through circulating pumps, steam pressure in separators, and length of the immersed part of control rods) in the fourth unit during the last seconds before the explosion. If may be noteworthy to mention that the curves supplied here are based on data stored in the computer 'SCALA'. 2 figs

  11. Inhibition of Hotspot Formation in Polymer Bonded Explosives Using an Interface Matching Low Density Polymer Coating at the Polymer–Explosive Interface

    OpenAIRE

    An, Qi; Goddard, William A.; Zybin, Sergey V.; Luo, Sheng-Nian

    2014-01-01

    In order to elucidate how shocks in heterogeneous materials affect decomposition and reactive processes, we used the ReaxFF reactive force field in reactive molecules dynamics (RMD) simulations of the effects of strong shocks (2.5 and 3.5 km/s) on a prototype polymer bonded explosive (PBX) consisting of cyclotrimethylene trinitramine (RDX) bonded to hydroxyl-terminated polybutadiene (HTPB). We showed earlier that shock propagation from the high density RDX to the low density polymer (RDX → Po...

  12. A theoretical study of adsorbate-adsorbate interactions on Ru(0001)

    DEFF Research Database (Denmark)

    Mortensen, Jens Jørgen; Hammer, Bjørk; Nørskov, Jens Kehlet

    1998-01-01

    barrier for dissociation, whereas S will increase it. The interaction with alkali atoms is mainly of an electrostatic nature. The poisoning by S is due to two kinds of repulsive interactions: a Pauli repulsion and a reduced covalent bond strength between the adsorbate and the surface d-electrons. In order...... to investigate these different interactions in more detail, we look at three different species (N atoms, and terminally bonded N(2) and CO) and use them as probes to study their interaction with two modifier atoms (Na and S). The two modifier atoms have very different properties, which allows us to...

  13. Low Frequency Electromagnetic Pulse and Explosions

    Energy Technology Data Exchange (ETDEWEB)

    Sweeney, J J

    2011-02-01

    This paper reviews and summarizes prior work related to low frequency (< 100 Hz) EMP (ElectroMagnetic Pulse) observed from explosions. It focuses on how EMP signals might, or might not, be useful in monitoring underground nuclear tests, based on the limits of detection, and physical understanding of these signals. In summary: (1) Both chemical and nuclear explosions produce an EMP. (2) The amplitude of the EMP from underground explosions is at least two orders of magnitude lower than from above ground explosions and higher frequency components of the signal are rapidly attenuated due to ground conductivity. (3) In general, in the near field, that is distances (r) of less than 10s of kilometers from the source, the amplitude of the EMP decays approximately as 1/r{sup 3}, which practically limits EMP applications to very close (<{approx}1km) distances. (4) One computational model suggests that the EMP from a decoupled nuclear explosion may be enhanced over the fully coupled case. This has not been validated with laboratory or field data. (5) The magnitude of the EMP from an underground nuclear explosion is about two orders of magnitude larger than that from a chemical explosion, and has a larger component of higher frequencies. In principle these differences might be used to discriminate a nuclear from a chemical explosion using sensors at very close (<{approx}1 km) distances. (6) Arming and firing systems (e.g. detonators, exploding bridge wires) can also produce an EMP from any type of explosion. (7) To develop the understanding needed to apply low frequency EMP to nuclear explosion monitoring, it is recommended to carry out a series of controlled underground chemical explosions with a variety of sizes, emplacements (e.g. fully coupled and decoupled), and arming and firing systems.

  14. Close-in airblast from underground explosions

    International Nuclear Information System (INIS)

    Air overpressures as a function of time have been measured from surface zero to about 170 ft/lb1/3 along the ground from nuclear and chemical explosions. Charge depths varied from the surface to depths below which explosion gases are contained. A ground-shock-induced air pressure pulse is clearly distinguishable from the pulse caused by venting gases. Measured peak overpressures show reasonable agreement with the theoretical treatment by Monta. In a given medium the suppression of blast with explosion burial depth is a function of the relative distance at which the blast is observed. Rates of suppression of peak overpressure with charge burial are different for the two pulses. Rates are determined for each pulse over the range of distances at which measurements have been made of air overpressure from chemical explosions in several media. Nuclear data are available from too few shots for similar dependence on burial depth and distance to be developed, but it is clear that the gas venting peak overpressure from nuclear explosions is much more dependent on medium than that from chemical explosions. For above-ground explosions, experiment has shown that airblast from a I-kiloton nuclear explosion is equal to that from a 0.5-kiloton TNT explosion. Data on ground-shock-induced airblast is now sufficient to show that a similar relationship may exist for buried explosions. Because of medium dependence of the gas venting pulse from nuclear explosions, data from additional nuclear events will be required before a chemical/nuclear airblast equivalence can be determined for the gas-venting pulse. (author)

  15. Imaging atoms and molecules on surfaces by scanning tunnelling microscopy

    International Nuclear Information System (INIS)

    This review discusses nearly 30 years of scanning tunnelling microscopy (STM) work on high resolution imaging of numerous materials systems, giving a historical perspective on the field through the author's work. After a brief discussion of early STM and atomic force microscope (AFM) instrumentation development, the review discusses high resolution STM imaging on semiconductors, metals on semiconductors, Au(1 1 1), metal on metals including surface alloys, oxygen on metals, molecules adsorbed on metals, and AFM measurements of friction on graphite and mica.

  16. Filter for high temperature water coated with ion adsorbent

    International Nuclear Information System (INIS)

    The surface of filters is covered with ion adsorbents comprising compound oxides consisting of 50 to 70 wt% of iron or nickel and 30 to 50 wt% of titanium. Cooling water at high temperature and high pressure flows from an entrance nozzle and reaches the filters coated with the ion adsorbents, where ionic corrosion products are adsorbed and removed. Then, in the course of passing through porous fine sintered metal tubes, granular corrosion products contained in the cooling water are filtered and removed. This enables to directly clean-up reactor coolants at high temperature and high pressure. (Y.Y.)

  17. STM Simulation of Molecules on Ultrathin Insulating Overlayers Using Tight-Binding: Au-Pentacene on NaCl bilayer on Cu

    OpenAIRE

    Korventausta, Antti; Paavilainen, Sami; Niemi, Eeva; Nieminen, Jouko

    2008-01-01

    We present a fast and efficient tight-binding (TB) method for simulating scanning tunneling microscopy (STM) imaging of adsorbate molecules on ultrathin insulating films. Due to the electronic decoupling of the molecule from the metal surface caused by the presence of the insulating overlayer, the STM images of the frontier molecular orbitals can be simulated using a very efficient scheme, which also enables the analysis of phase shifts in the STM current. Au-pentacene complex adsorbed on a N...

  18. Summary of European directives for explosion safety

    NARCIS (Netherlands)

    Versloot, N.H.A.; Klein, A.J.J.; Maaijer, M. de

    2008-01-01

    On July 1, 2003 a transitional period has ended and two European directives became fully active: • Directive 1999/92/EC • Directive 94/9/EC These directives have an impact on companies with an explosion hazard (gas, vapor, mist, or dust explosions) and on manufacturers of equipment intended to be us

  19. Glass produced by underground nuclear explosions

    International Nuclear Information System (INIS)

    Detonation of an underground nuclear explosive produces a strong shock wave which propagates spherically outward, vaporizing the explosive and nearby rock and melting, the surrounding rock. The vaporized material expands adiabatically, forming a cavity. As the energy is dissipated during the cavity formation process, the explosive and rock debris condense and mix with the melted rock. The melt flows to the bottom of the cavity where it is quenched by fractured rock fragments falling from above as the cavity collapses. Measurements indicate that about 740 tonnes of rock and/or soil are melted for every kiloton (1012 calories) of explosive energy, or about 25% of the explosive energy goes to melting rock. The resulting glass composition reflects the composition of the unaltered rock with explosive debris. The appearance ranges from white pumice to dense, dark lava. The bulk composition and color vary with the amount of explosive iron incorporated into the glass. The refractory explosion products are mixed with the solidified melt, although the degree of mixing is variable. Electron microprobe studies of glasses produced by Rainier in welded tuff have produced the following results: glasses are dehydrated relative to the host media, glasses are extremely heterogeneous on a 20 μm scale, a ubiquitous feature is the presence of dark marble-cake regions in the glass, which were locally enriched in iron and may be related to the debris, optically amorphous regions provide evidence of shock melting, only limited major element redistribution and homogenization occur within the cavity

  20. Fire and explosion hazards of oil shale

    Energy Technology Data Exchange (ETDEWEB)

    1989-01-01

    The US Bureau of Mines publication presents the results of investigations into the fire and explosion hazards of oil shale rocks and dust. Three areas have been examined: the explosibility and ignitability of oil shale dust clouds, the fire hazards of oil shale dust layers on hot surfaces, and the ignitability and extinguishment of oil shale rubble piles. 10 refs., 54 figs., 29 tabs.