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...

  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. Atom-Specific Identification of Adsorbed Chiral Molecules by Photoemission

    Science.gov (United States)

    Kim, J. W.; Carbone, M.; Dil, J. H.; Tallarida, M.; Flammini, R.; Casaletto, M. P.; Horn, K.; Piancastelli, M. N.

    2005-09-01

    The study of chiral adsorbed molecules is important for an analysis of enantioselectivity in heterogeneous catalysis. Here we show that such molecules can be identified through circular dichroism in core-level photoemission arising from the chiral carbon atoms in stereoisomers of 2,3-butanediol molecules adsorbed on Si(100), using circularly polarized x rays. The asymmetry in the carbon 1s intensity excited by right and left circularly polarized light is readily observed, and changes sign with the helicity of the radiation or handedness of the enantiomers; it is absent in the achiral form of the molecule. This observation demonstrates the possibility of determining molecular chirality in the adsorbed phase.

  5. Chiral switching by spontaneous conformational change in adsorbed organic molecules.

    Science.gov (United States)

    Weigelt, Sigrid; Busse, Carsten; Petersen, Lars; Rauls, Eva; Hammer, Bjørk; Gothelf, Kurt V; Besenbacher, Flemming; Linderoth, Trolle R

    2006-02-01

    Self-assembly of adsorbed organic molecules is a promising route towards functional surface nano-architectures, and our understanding of associated dynamic processes has been significantly advanced by several scanning tunnelling microscopy (STM) investigations. Intramolecular degrees of freedom are widely accepted to influence ordering of complex adsorbates, but although molecular conformation has been identified and even manipulated by STM, the detailed dynamics of spontaneous conformational change in adsorbed molecules has hitherto not been addressed. Molecular surface structures often show important stereochemical effects as, aside from truly chiral molecules, a large class of so-called prochiral molecules become chiral once confined on a surface with an associated loss of symmetry. Here, we investigate a model system in which adsorbed molecules surprisingly switch between enantiomeric forms as they undergo thermally induced conformational changes. The associated kinetic parameters are quantified from time-resolved STM data whereas mechanistic insight is obtained from theoretical modelling. The chiral switching is demonstrated to enable an efficient channel towards formation of extended homochiral surface domains. Our results imply that appropriate prochiral molecules may be induced (for example, by seeding) to assume only one enantiomeric form in surface assemblies, which is of relevance for chiral amplification and asymmetric heterogenous catalysis.

  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. 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...... of adsorbed vapour. This correlation suggests that hydrophobic and hydrophilic vapour species adsorb into regions of the membrane with different solvating environments (C) 2000 Elsevier Science B.V. All rights reserved....

  9. Detection of Ordered Molecules Adsorbed on Graphene: a Theoretical Study

    Science.gov (United States)

    Wang, Yong; Zhang, Xue-Qing; Li, Hui

    2014-11-01

    Graphene has been demonstrated to be able to detect individual gas molecules [Schedin et al. Nat. Mater. 6 (2007) 652], which has attracted a lot of sensor research activities. Here we report for the first time that graphene is capable of detecting the ordering degree of absorbed water molecules. The efficiency of doping varies from the degrees of molecular ordering. The simulated results show that the highly ordered water molecules contribute more to the doping effect, which reduces the conductance of the water/graphene system.

  10. Substrate-mediated interactions and intermolecular forces between molecules adsorbed on surfaces.

    Science.gov (United States)

    Sykes, E Charles H; Han, Patrick; Kandel, S Alex; Kelly, Kevin F; McCarty, Gregory S; Weiss, Paul S

    2003-12-01

    Adsorbate interactions and reactions on metal surfaces have been investigated using scanning tunneling microscopy. The manners in which adsorbates perturb the surface electronic structure in their vicinity are discussed. The effects these perturbations have on other molecules are shown to be important in overlayer growth. Interactions of molecules with surface steps are addressed, and each molecule's electron affinity is shown to dictate its adsorption sites at step edges. Standing waves emanating from steps are demonstrated to effect transient molecular adsorption up to 40 A away from the step edge. Halobenzene derivatives are used to demonstrate how the surface is important in aligning reactive intermediates.

  11. Laser electrospray mass spectrometry of adsorbed molecules at atmospheric pressure

    Science.gov (United States)

    Brady, John J.; Judge, Elizabeth J.; Simon, Kuriakose; Levis, Robert J.

    2010-02-01

    Atmospheric pressure mass analysis of solid phase biomolecules is performed using laser electrospray mass spectrometry (LEMS). A non-resonant femtosecond duration laser pulse vaporizes native samples at atmospheric pressure for subsequent electrospray ionization and transfer into a mass spectrometer. LEMS was used to detect a complex molecule (irinotecan HCl), a complex mixture (cold medicine formulation with active ingredients: acetaminophen, dextromethorphan HBr and doxylamine succinate), and a biological building block (deoxyguanosine) deposited on steel surfaces without a matrix molecule.

  12. Surface Modification through Chemically Adsorbed Monolayer of Thiophene Molecules

    Science.gov (United States)

    Yamamoto, Shin-ichi; Ogawa, Kazufumi

    2008-07-01

    Using a time-averaged dielectrophoretic force from an applied electric field, we have observed the assembly of a chemically adsorbed monomolecular layer (CAM) on microwires and connections and the formation of an electric path between a lithographically patterned array of two platinum (Pt) electrodes. A Pt electrode/monolayer/Pt electrode junction was fabricated by the self-assembly of a rigid monomolecular layer, namely 3-{6-[11-(trichlorosilyl)undecanoyl]hexyl} thiophene (TEN) with thiophene groups in the lateral direction between the Pt electrodes. Conductive probe AFM (CP-AFM) was used to investigate the forward bias conduction properties of a TEN film grown by a wet deposition process on a glass substrate. The self-assembly depends on the ideal rigidity of the CAM and the strong affinity of the thiophene end groups of the CAM for the Pt electrode. The current-voltage (I-V) characteristics of the conjugated thiophene junction exhibited stepwise features at room temperature. The I-V characteristics can be explained by electron transport through the junction. From the results of experiments carried out under ambient conditions, the conductivity of the laterally conjugated polythiophene groups was calculated to be 5.0 ×104 S/cm. Understanding and using these effects will allow the controlled fabrication and positioning of microwires or connections at densities much greater than those now achievable.

  13. 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.

  14. Local electric field and configuration of CO molecules adsorbed on a nanostructured surface with nanocones

    Institute of Scientific and Technical Information of China (English)

    You Rong-Yi; Huang Xiao-Jing

    2009-01-01

    Based on the nanostructured surface model that the (platinum,Pt) nanocones grow out symmetrically from a plane substrate,the local electric field near the conical nanoparticle surface is computed and discussed. On the basis of these results,the adsorbed CO molecules are modelled as dipoles,and three kinds of interactions,I.e. Interactions between dipoles and local electric field,between dipoles and dipoles,as well as between dipoles and nanostructured substrate,are taken into account. The spatial configuration of CO molecules adsorbed on the nanocone surface is then given by Monte-Carlo simulation. Our results show that the CO molecules adsorbed on the nanocone surface cause local agglomeration under the action of an external electric field,and this agglomeration becomes more compact with decreasing conical angle,which results in a stronger interaction among molecules. These results serve as a basis for explaining abnormal phenomena such as the abnormal infrared effect (AIRE),which was found when CO molecules were adsorbed on the nancetructured transition-metal surface.

  15. Spectroscopic observations of the displacement dynamics of physically adsorbed molecules-CO on C60

    Science.gov (United States)

    Yuan, Chunqing; Yates, John T.

    2016-10-01

    In this paper, we observed physically adsorbed CO molecules on C60 surface being displaced by impinging noble gas atoms (He, Ne, Ar, Kr), either through a dynamic displacement process or an exothermic replacement process, depending on their adsorption energies. This displacement mechanism could shift from one to the other depending on the surface coverage and temperature. Furthermore, rotational energy of the impinging molecules may also contribute to the dynamic displacement process by supplying additional energy.

  16. Mechanism of melting in submonolayer films of nitrogen molecules adsorbed on the basal planes of graphite

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Bruch, Ludwig Walter; Taub, H.

    1995-01-01

    The melting mechanism in submonolayer films of N-2 molecules adsorbed on the basal planes of graphite is studied using molecular-dynamics simulations. The melting is strongly correlated with the formation of vacancies in the films. As the temperature increases, the edges of the submonolayer patch...

  17. Mapping spin distributions in electron acceptor molecules adsorbed on nanostructured graphene by the Kondo effect

    Science.gov (United States)

    Garnica, Manuela; Calleja, Fabián; Vázquez de Parga, Amadeo L.; Miranda, Rodolfo

    2014-12-01

    Electron acceptor molecules adsorbed on nanostructured graphene grown on Ru(0001) were investigated by low temperature scanning tunneling microscopy and spectroscopy (LT-STM/STS). Our experiments reveal a considerable charge transfer from the substrate to the single molecules leading to the partial occupation of the LUMO of the neutral molecules. The nanostructured graphene modulates the hybridization between the transferred unpaired electron and the ruthenium conduction electrons leading to the appearance of a Kondo effect. Spatially resolved LT-STS allows the high resolution mapping of the spin distribution of the charge transferred and a characteristic inelastic Kondo features associated to specific vibrational modes.

  18. 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.......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....

  19. Study of Conformation and Dynamics of Molecules Adsorbed in Zeolites by 1H NMR

    Science.gov (United States)

    Michel, Dieter; Bohlmann, Winfried; Roland, Jorg; Mulla-Osman, Samir

    The chapter Study of Conformation and Dynamics of Molecules Adsorbed in Zeolites by 1H NMR is concerned with the application of high-resolution (HR) solid-state NMR techniques to study the behavior of molecules adsorbed on surfaces of nanoporous solids, such as zeolitic molecular sieves. This includes a combined or alternative application of conventional high-resolution NMR methods and of high-resolution solid-state NMR techniques, including magic-angle sample spinning (MAS), cross-polarization (CP), high-power decoupling and appropriate multiple-pulse sequences for two- or higher dimensional NMR and multiple-quantum spectroscopy. The interaction of adsorbed molecules with adsorption centers in the internal surfaces of porous solids does not only lead to changes in the reorientational and translational mobility of the molecular species but influences also the molecular conformation. Examples will be given for simple olefins in interaction with inner zeolite surfaces. Conclusions about the correlation times of the internal reorientational and translational dynamics are derived in complete agreement with the conclusion obtained from diffusion coefficients by means of PFG NMR (second chapter). Since the methodical approach of HR MAS NMR in heterogeneous systems presented here is also valuable for the investigation of lyotropic crystalline phases using HR MAS NMR (in Chap. 12) And for the NMR studies of cartilage (in Chap. 13) it was also the aim of this chapter to elucidate also the methodical background of these measurements in some more detail.

  20. 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.

  1. Chemical effects on vibrational properties of adsorbed molecules on metal surfaces: Coverage dependence

    Science.gov (United States)

    Ueba, H.

    1987-10-01

    Vibrational properties of chemisorbed molecules on metal surfaces are studied with a focus on the coverage dependent chemical shift of the frequencies. Available experimental data of a CO adsorption on transition metal and noble metal surfaces are analyzed in the light of the coverage dependent back-donation into the 2 π* orbitals of chemisorbed CO molecules. The vibrational frequency ωCO of the intramolecular stretching mode exhibits a downward shift of varying magnitude, depending on the amount of back-donation into the 2 π* orbitals of the chemisorbed CO. On increasing the coverage θ, ωCO usually increases due to the dipole-dipole interaction. On Cu surfaces, however, the shifts are relatively small, or in some cases, negative. So far, this anomalous frequency shift with θ is understood as a result of competitive effect between the upward dipole Ωdip and the downward chemical shift Ωchem associated with back-donation. The purpose of this paper is to establish the possible origin of the downward frequency shift through the electronic properties of an incomplete monolayer of adsorbates. The adsorbate density of states ρa is calculated by means of the coherent potential approximation, in which the electron hopping between the adsorbates (band formation effect) and the depolarization effect due to the proximity of ionized adsorbed molecules are taken into account. The change of the occupied portion of ρa and ρa ( ɛF) at the Fermi level ɛF with increasing θ then manifests itself in the coverage dependent Ωchem not only due to the static back-donation, but also due to the dynamical charge fluctuation during vibrational excitation. It is found that in a weakly chemisorbed system, such as CO/Cu, the negative Ωchem amounts to Ωdip at low θ. Consequently the apparent total frequency shift remains almost constant. As the coverage increases, Ωchem becomes larger than Ωdip due to the band effect. It is also shown that the variation of the back

  2. Large Relative Raman Shift for Molecules Adsorbed on Metallic Nano-particles

    Institute of Scientific and Technical Information of China (English)

    LI Xiao-Yun; XIA Yu-Xing; ZHAN Li; LENG Jiang-Hua

    2008-01-01

    The enhancement of two order-of-magnitudes is observed in surface-enhanced Raman spectroscopy (SERS) of gases (CO, C2H2, C2H4, etc) adsorbed on nitric acid-roughened metal foil. In addition, some Raman lines of gases adsorbed on these active substrates show larger frequency shifts and linewidth broadening, compared with the Raman spectroscopy of free gases. Using the two-oscillator electromagnetic model, we explain this phenomenon. It is related to the large non-regular particles on the active substrate we prepared. It is found that the parameters of the surface-plasmon dispersion, the distance of molecules from the surface and the radius of particles play crucial roles on the relative large Raman shifts.

  3. Evidence for photo-induced charge separation between dye molecules adsorbed to aluminium oxide surfaces.

    Science.gov (United States)

    Cappel, Ute B; Moia, Davide; Bruno, Annalisa; Vaissier, Valerie; Haque, Saif A; Barnes, Piers R F

    2016-02-19

    Excited state dynamics and photo-induced charge transfer of dye molecules have been widely studied due to their relevance for organic and dye-sensitised solar cells. Herein, we present a femtosecond transient absorption spectroscopy study of the indolene dye D131 when adsorbed to inert Al2O3 substrates for different surface concentration of the dye. Surprisingly, we find that at high surface concentrations, the first singlet excited state of the dye is converted into a new state with an efficiency of about 80%. We assign the absorption features of this state to the oxidised dye and discuss the possibility of photo-induced charge separation between neighboring dye molecules. Our study is the first to show that this process can be highly efficient without the use of donor and acceptor molecules of different chemical structures.

  4. Structure formation in adsorbed overlayers comprising functional cross-shaped molecules: A Monte Carlo study

    Science.gov (United States)

    Kasperski, Adam; Nieckarz, Damian; Szabelski, Paweł

    2015-11-01

    Surface confined self-assembly of functional star-shaped organic molecules is a promising method to create nanoporous networks with tailorable structure and functions. In this work we use the Monte Carlo simulation method to demonstrate how the morphology of these supramolecular assemblies can be tuned by manipulating intrinsic parameters of the building blocks and modified by the presence of co-adsorbed metal atoms. To that purpose we study the 2D self-assembly of planar cruciform molecules modeled as collections of interconnected segments, some of which were activated to represent discrete interaction centers. We consider a few exemplary adsorbed systems in which the molecules with different size, aspect ratio and intramolecular distribution of active centers form superstructures stabilized by short-range segment-segment interactions or by metal-segment interactions. These two situations correspond to supramolecular assemblies sustained by, for example, hydrogen bonding and metal-organic ligand coordination, respectively. The simulated results show that proper encoding of intramolecular interactions into the cruciform building bricks allows for directing the self-assembly towards largely diversified structures ranging from nanoclusters to porous grids. The obtained findings can facilitate designing and optimization of molecular networks comprising cross-shaped units including functionalized porphyrins and phthalocyanines and they can be helpful in preliminary selection of these building blocks.

  5. Formaldehyde molecule adsorbed on doped graphene: A first-principles study

    Science.gov (United States)

    Liu, Xu-Ying; Zhang, Jian-Min

    2014-02-01

    Adsorption of formaldehyde (H2CO) on B-, N-, Si-, Al-, Cr-, Mn-, and Au-doped graphene was theoretically studied using first-principles approach based on density functional theory in order to exploit their potential applications as H2CO gas sensors. The electronic and magnetic properties of the graphene-molecule adsorption adducts are strongly dependent on the dopants. H2CO molecule is adsorbed weakly on B- and N-doped graphene; in general, strong chemisorption is observed on Si-, Al-, Cr-, Mn-, and Au-doped graphene. The most stable adsorption geometries, adsorption energies, magnetic moments, charge transfers, and density of states of these systems are thoroughly discussed. This work reveals that the sensitivity of graphene-based chemical gas sensors for H2CO can be drastically improved by introducing appropriate dopant. Al and Mn are found to be the best choices among all the dopants.

  6. Formaldehyde molecule adsorbed on doped graphene: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xu-Ying; Zhang, Jian-Min, E-mail: jianm_zhang@yahoo.com

    2014-02-28

    Adsorption of formaldehyde (H{sub 2}CO) on B-, N-, Si-, Al-, Cr-, Mn-, and Au-doped graphene was theoretically studied using first-principles approach based on density functional theory in order to exploit their potential applications as H{sub 2}CO gas sensors. The electronic and magnetic properties of the graphene-molecule adsorption adducts are strongly dependent on the dopants. H{sub 2}CO molecule is adsorbed weakly on B- and N-doped graphene; in general, strong chemisorption is observed on Si-, Al-, Cr-, Mn-, and Au-doped graphene. The most stable adsorption geometries, adsorption energies, magnetic moments, charge transfers, and density of states of these systems are thoroughly discussed. This work reveals that the sensitivity of graphene-based chemical gas sensors for H{sub 2}CO can be drastically improved by introducing appropriate dopant. Al and Mn are found to be the best choices among all the dopants.

  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. Magnetization switching in ferromagnets by adsorbed chiral molecules without current or external magnetic field.

    Science.gov (United States)

    Ben Dor, Oren; Yochelis, Shira; Radko, Anna; Vankayala, Kiran; Capua, Eyal; Capua, Amir; Yang, See-Hun; Baczewski, Lech Tomasz; Parkin, Stuart Stephen Papworth; Naaman, Ron; Paltiel, Yossi

    2017-02-23

    Ferromagnets are commonly magnetized by either external magnetic fields or spin polarized currents. The manipulation of magnetization by spin-current occurs through the spin-transfer-torque effect, which is applied, for example, in modern magnetoresistive random access memory. However, the current density required for the spin-transfer torque is of the order of 1 × 10(6) A·cm(-2), or about 1 × 10(25) electrons s(-1) cm(-2). This relatively high current density significantly affects the devices' structure and performance. Here we demonstrate magnetization switching of ferromagnetic thin layers that is induced solely by adsorption of chiral molecules. In this case, about 10(13) electrons per cm(2) are sufficient to induce magnetization reversal. The direction of the magnetization depends on the handedness of the adsorbed chiral molecules. Local magnetization switching is achieved by adsorbing a chiral self-assembled molecular monolayer on a gold-coated ferromagnetic layer with perpendicular magnetic anisotropy. These results present a simple low-power magnetization mechanism when operating at ambient conditions.

  9. Magnetization switching in ferromagnets by adsorbed chiral molecules without current or external magnetic field

    Science.gov (United States)

    Ben Dor, Oren; Yochelis, Shira; Radko, Anna; Vankayala, Kiran; Capua, Eyal; Capua, Amir; Yang, See-Hun; Baczewski, Lech Tomasz; Parkin, Stuart Stephen Papworth; Naaman, Ron; Paltiel, Yossi

    2017-01-01

    Ferromagnets are commonly magnetized by either external magnetic fields or spin polarized currents. The manipulation of magnetization by spin-current occurs through the spin-transfer-torque effect, which is applied, for example, in modern magnetoresistive random access memory. However, the current density required for the spin-transfer torque is of the order of 1 × 106 A·cm−2, or about 1 × 1025 electrons s−1 cm−2. This relatively high current density significantly affects the devices' structure and performance. Here we demonstrate magnetization switching of ferromagnetic thin layers that is induced solely by adsorption of chiral molecules. In this case, about 1013 electrons per cm2 are sufficient to induce magnetization reversal. The direction of the magnetization depends on the handedness of the adsorbed chiral molecules. Local magnetization switching is achieved by adsorbing a chiral self-assembled molecular monolayer on a gold-coated ferromagnetic layer with perpendicular magnetic anisotropy. These results present a simple low-power magnetization mechanism when operating at ambient conditions. PMID:28230054

  10. 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.

  11. Scanning conductive probe microscopy of thiophen molecules incorporated into chemically adsorbed monolayer

    Energy Technology Data Exchange (ETDEWEB)

    Yamamoto, S-I [Department of Electrical Engineering, Kobe City College of Technology, 8-3, Gakuenhigashi-machi, Nishi-ku, Kobe 651-2194 (Japan); Ogawa, K [Department of Advanced Materials Science, Faculty of Engineering, Kagawa University, 2217-20, Hayashi-cho, Takamatsu 761-0396 (Japan)], E-mail: shin1@kobe-kosen.ac.jp

    2008-03-15

    We will describe a technique for acquiring the current-voltage characteristics of a metal-molecule-metal probe junction in the lateral direction using a conducting probe atomic force microscopy (CP-AFM) technique. To conduct a repetitive experiment efficiently, we have utilized the current imaging mode of the CP-AFM system. We have prepared a chemically adsorbed monolayer (CAM) of 3-{l_brace}6-{l_brace}11-(Trichlorosilyl)undecanoyl{r_brace}hexyl{r_brace} thiophene (TEN) on a glass substrate. The samples with the electric path were prepared by a chemical adsorption technique with TEN on a glass substrate, followed by an electro-oxidative polymerization with pure water. The conductivity of a polythiophene derivative monolayer was investigated for its application as a wire. The corresponding I-V curves have exhibited stability and are steep in current.

  12. Scanning conductive probe microscopy of thiophen molecules incorporated into chemically adsorbed monolayer

    Science.gov (United States)

    Yamamoto, S.-I.; Ogawa, K.

    2008-03-01

    We will describe a technique for acquiring the current-voltage characteristics of a metal-molecule-metal probe junction in the lateral direction using a conducting probe atomic force microscopy (CP-AFM) technique. To conduct a repetitive experiment efficiently, we have utilized the current imaging mode of the CP-AFM system. We have prepared a chemically adsorbed monolayer (CAM) of 3-{6-{11-(Trichlorosilyl)undecanoyl}hexyl} thiophene (TEN) on a glass substrate. The samples with the electric path were prepared by a chemical adsorption technique with TEN on a glass substrate, followed by an electro-oxidative polymerization with pure water. The conductivity of a polythiophene derivative monolayer was investigated for its application as a wire. The corresponding I-V curves have exhibited stability and are steep in current.

  13. Structure and dynamics of monolayer films of squalane molecules adsorbed on a solid surface

    Science.gov (United States)

    D. T Enevoldsen, A.; Hansen, F. Y.; Diama, A.; Taub, H.

    2003-03-01

    Squalane is a branched alkane (C_30H_62). It consists of a straight chain with 24 carbon atoms, as in tetracosane (C_24H_50), and has six methyl side groups. Branched polymers such as squalane are thought to be better lubricants than n-alkanes. At low temperature, our molecular dynamics (MD) simulations show that the molecules form an ordered monolayer which melts at approximately 325 K compared to the tetracosane monolayer melting point of ˜ 340 K. Our MD simulations indicate the same melting mechanism in the squalane monolayer that was found previously for tetracosane (F. Y. Hansen and H. Taub, Phys. Rev. Lett. 69, 652 (1992).) They also show that the adsorbed molecules are distorted from an all-trans carbon backbone in contrast to what was found for tetracosane. This may explain why the Bragg diffraction peaks were observed to be broader for the squalane monolayer than for tetracosane (D. Fuhrmann, A. P. Graham, L. Criswell, H. Mo, B. Matthies, K. W. Herwig, and H. Taub, Surf. Sci. 482-485, 77 (2001).). The diffusive motion in a squalane monolayer has been investigated by both quasielastic neutron scattering and MD simulations and compared to the dynamics in tetracosane monolayers. Focus will be on differences in the dynamics.

  14. Brownian dynamics simulation of peeling a strongly-adsorbed polymer molecule from a frictionless substrate.

    Science.gov (United States)

    Iliafar, Sara; Vezenov, Dmitri; Jagota, Anand

    2013-02-01

    We used brownian dynamics to study the peeling of a polymer molecule, represented by a freely jointed chain, from a frictionless surface in an implicit solvent with parameters representative of single-stranded DNA adsorbed on graphite. For slow peeling rates, simulations match the predictions of an equilibrium statistical thermodynamic model. We show that deviations from equilibrium peeling forces are dominated by a combination of Stokes (viscous) drag forces acting on the desorbed section of the chain and a finite rate of hopping over a desorption barrier. Characteristic velocities separating equilibrium and nonequilibrium regimes are many orders of magnitude higher than values accessible in force spectroscopy experiments. Finite probe stiffness resulted in disappearance of force spikes due to desorption of individual links predicted by the statistical thermodynamic model under displacement control. Probe fluctuations also masked sharp transitions in peeling force between blocks of distinct sequences, indicating limitation in the ability of single-molecule force spectroscopy to distinguish small differences in homologous molecular structures.

  15. 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

  16. Classical and quantum studies of the photodissociation of a HX (X=Cl,F) molecule adsorbed on ice.

    Science.gov (United States)

    Woittequand, S; Duflot, D; Monnerville, M; Pouilly, B; Toubin, C; Briquez, S; Meyer, H-D

    2007-10-28

    The photodissociation dynamics of a HX (X = Cl,F) molecule adsorbed on a hexagonal ice surface at T = 0 K is studied using time-dependent quantum wave packets and quasiclassical trajectories. The relevant potential energy surfaces are calculated using high-level ab initio methods. We present here two dimensional calculations for the dynamics of the hydrogen photofragment for both HCl and HF molecules. The purpose of this paper is to compare the photodissociation dynamics of the two molecules which are adsorbed on the ice surface with different equilibrium geometries. The total photodissociation cross section and the angular distribution are calculated. The comparison with classical trajectory calculations provides evidence for typical quantum effects and reveals rainbow structures.

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

    Energy Technology Data Exchange (ETDEWEB)

    Patrone, L.; Palacin, S.; Bourgoin, J.P

    2003-05-15

    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.

  18. 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...

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

    OpenAIRE

    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 ...

  20. Charge transfer interactions of a Ru(II) dye complex and related ligand molecules adsorbed on Au(111)

    Energy Technology Data Exchange (ETDEWEB)

    Britton, Andrew J.; Weston, Matthew; O' Shea, James N. [School of Physics and Astronomy, University of Nottingham, Nottingham NG7 2RD (United Kingdom); Nottingham Nanotechnology and Nanoscience Centre (NNNC), University of Nottingham, Nottingham NG7 2RD (United Kingdom); Taylor, J. Ben; Rienzo, Anna; Mayor, Louise C. [School of Physics and Astronomy, University of Nottingham, Nottingham NG7 2RD (United Kingdom)

    2011-10-28

    The interaction of the dye molecule, N3 (cis-bis(isothiocyanato)bis(2,2{sup '}-bipyridyl-4,4{sup '}-dicarboxylato) -ruthenium(II)), and related ligand molecules with a Au(111) surface has been studied using synchrotron radiation-based electron spectroscopy. Resonant photoemission spectroscopy (RPES) and autoionization of the adsorbed molecules have been used to probe the coupling between the molecules and the substrate. Evidence of charge transfer from the states near the Fermi level of the gold substrate into the lowest unoccupied molecular orbital (LUMO) of the molecules is found in the monolayer RPES spectra of both isonicotinic acid and bi-isonicotinic acid (a ligand of N3), but not for the N3 molecule itself. Calibrated x-ray absorption spectroscopy and valence band spectra of the monolayers reveals that the LUMO crosses the Fermi level of the surface in all cases, showing that charge transfer is energetically possible both from and to the molecule. A core-hole clock analysis of the resonant photoemission reveals a charge transfer time of around 4 fs from the LUMO of the N3 dye molecule to the surface. The lack of charge transfer in the opposite direction is understood in terms of the lack of spatial overlap between the {pi}*-orbitals in the aromatic rings of the bi-isonicotinic acid ligands of N3 and the gold surface.

  1. A discrete interaction model/quantum mechanical method for describing response properties of molecules adsorbed on metal nanoparticles.

    Science.gov (United States)

    Morton, Seth Michael; Jensen, Lasse

    2010-08-21

    A new polarizable quantum mechanics/molecular mechanics method for the calculation of response properties of molecules adsorbed on metal nanoparticles is presented. This method, which we denote the discrete interaction model/quantum mechanics (DIM/QM) method, represents the nanoparticle atomistically which enables the modeling of the influence of the local environment of a nanoparticle surface on the optical properties of a molecule. Using DIM/QM, we investigate the excitation energies of rhodamine-6G (R6G) and crystal violet (CV) adsorbed on silver and gold nanoparticles of different quasispherical shapes and sizes. The metal nanoparticle is characterized by its static total polarizability, a reasonable approximation for frequencies far from the plasmon resonance. We observe that for both R6G and CV, the presence of the nanoparticle shifts the strongest excitation to the red approximately 40 nm and also increases the oscillator strength of that excitation. The shifts in excitation energies due to the nanoparticle surface are found to be comparable to those due to solvation. We find that these shifts decay quickly as the molecule is moved away from the surface. We also find that the wavelength shift is largest when the transition dipole moment is aligned with the edges of the nanoparticle surface where the electric field is expected to be the largest. These results show that the molecular excitations are sensitive to the local environment on the nanoparticle as well as the specific orientation of the molecule relative to the surface.

  2. Coulomb explosion of CS2 molecule under an intense femtosecond laser field

    Science.gov (United States)

    Xiao, Wang; Jian, Zhang; Shi-An, Zhang; Zhen-Rong, Sun

    2016-05-01

    We experimentally demonstrate the Coulomb explosion process of CS2 molecule under a near-infrared (800 nm) intense femtosecond laser field by a DC-sliced ion imaging technique. We obtain the DC-sliced images of these fragment ions S+, S2+, CS+, and CS2+ by breaking one C-S bond, and assign their Coulomb explosion channels by considering their kinetic energy release and angular distribution. We also numerically simulate the dissociation dynamics of parent ions by a Coulomb potential approximation, and obtain the time evolution of Coulomb energy and kinetic energy release, which indicates that the dissociation time of parent ions decreases with the increase of the charge number k. These experimental and theoretical results can serve as a useful benchmark for those researchers who work in the related area. Project supported by the National Natural Science Foundation of China (Grant Nos. 51132004 and 11474096), and the Science and Technology Commission of Shanghai Municipality, China (Grant No. 14JC1401500). We acknowledge the support of the NYU-ECNU Institute of Physics at NYU Shanghai, China.

  3. Control of the dipole layer of polar organic molecules adsorbed on metal surfaces via different charge-transfer channels

    Science.gov (United States)

    Lin, Meng-Kai; Nakayama, Yasuo; Zhuang, Ying-Jie; Su, Kai-Jun; Wang, Chin-Yung; Pi, Tun-Wen; Metz, Sebastian; Papadopoulos, Theodoros A.; Chiang, T.-C.; Ishii, Hisao; Tang, S.-J.

    2017-02-01

    Organic molecules with a permanent electric dipole moment have been widely used as a template for further growth of molecular layers in device structures. Key properties of the resulting organic films such as energy level alignment (ELA), work function, and injection/collection barrier are linked to the magnitude and direction of the dipole moment at the interface. Using angle-resolved photoemission spectroscopy (ARPES), we have systematically investigated the coverage-dependent work function and spectral line shapes of occupied molecular energy states (MESs) of chloroaluminium-phthalocyanine (ClAlPc) grown on Ag(111). We demonstrate that the dipole orientation of the first ClAlPc layer can be controlled by adjusting the deposition rate and postannealing conditions, and we find that the ELA at the interface differs by ˜0.4 eV between the Cl up and down configurations of the adsorbed ClAlPc molecules. These observations are rationalized by density functional theory (DFT) calculations based on a realistic model of the ClAlPc/Ag(111) interface, which reveal that the different orientations of the ClAlPc dipole layer lead to different charge-transfer channels between the adsorbed ClAlPc and Ag(111) substrate. Our findings provide a useful framework toward method development for ELA tuning.

  4. Slow Diffusive Motions in a Monolayer of Tetracosane Molecules Adsorbed on Graphite

    DEFF Research Database (Denmark)

    Taub, H.; Hansen, Flemming Yssing; Criswell, L.;

    2004-01-01

    Monolayers of intermediate-length alkane molecules such as tetracosane (n-C24H50 or C24) serve as prototypes for studying the interfacial dynamics of more complex polymers, including bilayer lipid membranes. Using high-resolution quasielastic neutron scattering (QNS) and exfoliated graphite...... to a temperature of similar to230 K, we observe the QNS energy width to be dispersionless, consistent with molecular dynamics simulations showing rotational motion of the molecules about their long axis. At 260 K, the QNS energy width begins to increase with wave vector transfer, suggesting onset of nonuniaxial...... rotational motion and bounded translational motion. We continue to observe QNS up to the monolayer melting temperature at similar to340 K where our simulations indicate that the only motion slow enough to be visible within our energy window results from the creation of gauche defects in the molecules....

  5. Evidence of Conformational Changes in Adsorbed Lysozyme Molecule on Silver Colloids

    CERN Document Server

    Chandra, Goutam; Dasgupta, Swagata; Roy, Anushree

    2010-01-01

    In this article, we discuss metal-protein interactions in the Ag-lysozyme complex by spectroscopic measurements. The analysis of the variation in relative intensities of SERS bands reveal the orientation and the change in conformation of the protein molecules on the Ag surface with time. The interaction kinetics of metal-protein complexes has been analyzed over a period of three hours via both Raman and absorption measurements. Our analysis indicates that the Ag nanoparticles most likely interact with Trp-123 which is in close proximity to Phe-34 of the lysozyme molecule.

  6. Dynamics of molecules adsorbed on a die wall during polymer melt extrusion

    NARCIS (Netherlands)

    Tchesnokov, M.A.; Molenaar, J.; Slot, J.J.M.

    2005-01-01

    A new, quantitative model to describe the dynamics of polymer molecules grafted on a solid wall is presented. This model is based on the bond vector probability distribution function (BVPDF) which contains the necessary information about the spatial conformations of the grafted chains. All macroscop

  7. Some features of raman scattering by molecules adsorbed on metal crystal faces and a fine light structure

    Science.gov (United States)

    Polubotko, A. M.

    2013-07-01

    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 A 2 u 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.

  8. 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.

  9. 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.

  10. 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.

  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

    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 trans...

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

    Science.gov (United States)

    Chou, L-C; Jang, C-Y; Wu, Y-H; Tsai, W-C; Wang, S-K; Chen, J; Chang, S-C; Liu, C-C; Shai, Y; Wen, C-R

    2008-12-07

    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 CF(3)Cl molecules adsorbed on Si(111)-7x7 at 30 K (CF(3)Cl dose=0.3x10(15) molecules/cm(2), approximately 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 CF(3)Cl 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 CF(3)Cl, CF(2)Cl, CFCl, and SiF species. (c) the F(-) yield is mainly due to DA and DD of the adsorbed CF(3)Cl 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 CF(3)Cl, CF(2)Cl, or CFCl species. A kinetic model was proposed for the explanation of the photolysis of this submonolayer CF(3)Cl-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.

  13. In situ STM imaging of bis-3-sodiumsulfopropyl-disulfide molecules adsorbed on copper film electrodeposited on Pt(111) single crystal electrode.

    Science.gov (United States)

    Tu, HsinLing; Yen, PoYu; Chen, Sihzih; Yau, ShuehLin; Dow, Wei-Ping; Lee, Yuh-Lang

    2011-06-07

    The adsorption of bis-3-sodiumsulfopropyldi-sulfide (SPS) on metal electrodes in chloride-containing media has been intensively studied to unveil its accelerating effect on Cu electrodeposition. Molecular resolution scanning tunneling microscopy (STM) imaging technique was used in this study to explore the adsorption and decomposition of SPS molecules concurring with the electrodeposition of copper on an ordered Pt(111) electrode in 0.1 M HClO(4) + 1 mM Cu(ClO(4))(2) + 1 mM KCl. Depending on the potential of Pt(111), SPS molecules could react, adsorb, and decompose at chloride-capped Cu films. A submonolayer of Cu adatoms classified as the underpotential deposition (UPD) layer at 0.4 V (vs Ag/AgCl) was completely displaced by SPS molecules, possibly occurring via RSSR (SPS) + Cl-Cu-Pt → RS(-)-Pt(+) + RS(-) (MPS) + Cu(2+) + Cl(-), where MPS is 3-mercaptopropanesulfonate. By contrast, at 0.2 V, where a full monolayer of Cu was presumed to be deposited, SPS molecules were adsorbed in local (4 × 4) structures at the lower ends of step ledges. Bulk Cu deposition driven by a small overpotential (η deposit at the very beginning (deposit, the chloride adlayer was still adsorbed to afford SPS admolecules arranged in a unique 1D striped phase. SPS molecules could decompose into MPS upon further Cu deposition, as a (2 × 2)-MPS structure was observed with prolonged in situ STM imaging. It was possible to visualize either SPS admolecules in the upper plane or chloride adlayer sitting underneath upon switching the imaging conditions. Overall, this study established a MPS molecular film adsorbed to the chloride adlayer sitting atop the Cu deposit.

  14. Detecting explosive molecules from nanoliter solution: A new paradigm of SERS sensing on hydrophilic photonic crystal biosilica.

    Science.gov (United States)

    Kong, Xianming; Xi, Yuting; Le Duff, Paul; Chong, Xinyuan; Li, Erwen; Ren, Fanghui; Rorrer, Gregory L; Wang, Alan X

    2017-02-15

    We demonstrate a photonic crystal biosilica surface-enhanced Raman scattering (SERS) substrate based on a diatom frustule with in-situ synthesized silver nanoparticles (Ag NPs) to detect explosive molecules from nanoliter (nL) solution. By integrating high density Ag NPs inside the nanopores of diatom biosilica, which is not achievable by traditional self-assembly techniques, we obtained ultra-high SERS sensitivity due to dual enhancement mechanisms. First, the hybrid plasmonic-photonic crystal biosilica with three dimensional morphologies was obtained by electroless-deposited Ag seeds at nanometer sized diatom frustule surface, which provides high density hot spots as well as strongly coupled optical resonances with the photonic crystal structure of diatom frustules. Second, we discovered that the evaporation-driven microscopic flow combined with the strong hydrophilic surface of diatom frustules is capable of concentrating the analyte molecules, which offers a simple yet effective mechanism to accelerate the mass transport into the SERS substrate. Using the inkjet printing technology, we are able to deliver multiple 100pico-liter (pL) volume droplets with pinpoint accuracy into a single diatom frustule with dimension around 30µm×7µm×5µm, which allows for label-free detection of explosive molecules such as trinitrotoluene (TNT) down to 10(-10)M in concentration and 2.7×10(-15)g in mass from 120nL solution. Our research illustrates a new paradigm of SERS sensing to detect trace level of chemical compounds from minimum volume of analyte using nature created photonic crystal biosilica materials.

  15. Silanization of polyelectrolyte-coated particles: an effective route to stabilize Raman tagging molecules adsorbed on micrometer-sized silver particles.

    Science.gov (United States)

    Kim, Kwan; Lee, Hyang Bong; Shin, Kuan Soo

    2008-06-03

    Micrometer-sized Ag (microAg) powders are very efficient surface-enhanced Raman scattering (SERS) substrates. To use microAg powders as a core material for molecular sensors operating via SERS, it is necessary to stabilize the tagging (i.e., SERS-marker) molecules adsorbed onto them. We demonstrate in this work that once the tagging molecules are coated with aliphatic polyelectrolytes such as poly(allylamine hydrochloride), the base-catalyzed silanization can be readily carried out to form stable silica shells around the polyelectrolyte layers by a biomimetic process; any particle can therefore be coated with silica since polyelectrolytes can be deposited beforehand via a layer-by-layer deposition method. Even after silanization, the SERS peaks of marker molecules on microAg particles are the only observable peaks since aliphatic polyelectrolytes, as well as silica shells, are intrinsically weak Raman scatterers, and more importantly, the SERS signals must be derived mostly from the first layer of the adsorbates (i.e., the marker molecules) in direct contact with the microAg particles. Silica shells, once fabricated, can further be derivatized to possess biofunctional groups; therefore, the modified microAg particles can be used as platforms of highly stable SERS-based biological sensors, as well as barcoding materials.

  16. Multi-modal, ultrasensitive detection of trace explosives using MEMS devices with quantum cascade lasers

    Science.gov (United States)

    Zandieh, Omid; Kim, Seonghwan

    2016-05-01

    Multi-modal chemical sensors based on microelectromechanical systems (MEMS) have been developed with an electrical readout. Opto-calorimetric infrared (IR) spectroscopy, capable of obtaining molecular signatures of extremely small quantities of adsorbed explosive molecules, has been realized with a microthermometer/microheater device using a widely tunable quantum cascade laser. A microthermometer/microheater device responds to the heat generated by nonradiative decay process when the adsorbed explosive molecules are resonantly excited with IR light. Monitoring the variation in microthermometer signal as a function of illuminating IR wavelength corresponds to the conventional IR absorption spectrum of the adsorbed molecules. Moreover, the mass of the adsorbed molecules is determined by measuring the resonance frequency shift of the cantilever shape microthermometer for the quantitative opto-calorimetric IR spectroscopy. In addition, micro-differential thermal analysis, which can be used to differentiate exothermic or endothermic reaction of heated molecules, has been performed with the same device to provide additional orthogonal signal for trace explosive detection and sensor surface regeneration. In summary, we have designed, fabricated and tested microcantilever shape devices integrated with a microthermometer/microheater which can provide electrical responses used to acquire both opto-calorimetric IR spectra and microcalorimetric thermal responses. We have demonstrated the successful detection, differentiation, and quantification of trace amounts of explosive molecules and their mixtures (cyclotrimethylene trinitramine (RDX) and pentaerythritol tetranitrate (PETN)) using three orthogonal sensing signals which improve chemical selectivity.

  17. Size, shape, and site selectivities in the photochemical reactions of molecules adsorbed on pentasil zeolites. Effects of coadsorbed water

    Energy Technology Data Exchange (ETDEWEB)

    Turro, N.J.; Cheng, C.; Abrams, L.; Corbin, D.R.

    1987-04-15

    The photochemistry of methylbenzyl benzyl ketones (ACOB) in the presence of pentasil zeolites follows strikingly different pathways due to the location of the adsorbed ketone. The product distribution, in terms of the cage effect (efficiency of germinate radical combination), demonstrates the effects of sorption and diffusion on the radical species produced by photolysis. p-ACOB is readily adsorbed within the pentasil framework and produces p-AB as the primary product. In contrast, the photolysis product distributions of o-ACOB can be dramatically varied depending upon the extent of its adsorption into the framework. By addition of a nonreactive titrant, such as water, after the ketone adsorption, the photolysis product distributions can be systematically varied depending upon the aluminum content of the framework. The observed results are completely described by considerations of (a) the size and shape sorption of the pentasil zeolites, (b) the sorption of water by the hydrophilic sites of the pentasil zeolites (which depend upon the framework aluminum content), and (c) the hydrophobic characteristics of the pentasil channels which do not contain framework aluminum.

  18. 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.

  19. 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.

  20. David Adler Lectureship Award Talk: Friction and energy dissipation mechanisms in adsorbed molecules and molecularly thin films

    Science.gov (United States)

    Krim, Jacqueline

    2015-03-01

    Studies of the fundamental origins of friction have undergone rapid progress in recent years, with the development of new experimental and computational techniques for measuring and simulating friction at atomic length and time scales. The increased interest has sparked a variety of discussions and debates concerning the nature of the atomic-scale and quantum mechanisms that dominate the dissipative process by which mechanical energy is transformed into heat. Measurements of the sliding friction of physisorbed monolayers and bilayers can provide information on the relative contributions of these various dissipative mechanisms. Adsorbed films, whether intentionally applied or present as trace levels of physisorbed contaminants, moreover are ubiquitous at virtually all surfaces. As such, they impact a wide range of applications whose progress depends on precise control and/or knowledge of surface diffusion processes. Examples include nanoscale assembly, directed transport of Brownian particles, material flow through restricted geometries such as graphene membranes and molecular sieves, passivation and edge effects in carbon-based lubricants, and the stability of granular materials associated with frictional and frictionless contacts. Work supported by NSFDMR1310456.

  1. 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.

  2. Single molecule detection of nitric oxide enabled by d(AT)15 DNA adsorbed to near infrared fluorescent single-walled carbon nanotubes.

    Science.gov (United States)

    Zhang, Jingqing; Boghossian, Ardemis A; Barone, Paul W; Rwei, Alina; Kim, Jong-Ho; Lin, Dahua; Heller, Daniel A; Hilmer, Andrew J; Nair, Nitish; Reuel, Nigel F; Strano, Michael S

    2011-01-26

    We report the selective detection of single nitric oxide (NO) molecules using a specific DNA sequence of d(AT)(15) oligonucleotides, adsorbed to an array of near-infrared fluorescent semiconducting single-walled carbon nanotubes (AT(15)-SWNT). While SWNT suspended with eight other variant DNA sequences show fluorescence quenching or enhancement from analytes such as dopamine, NADH, L-ascorbic acid, and riboflavin, d(AT)(15) imparts SWNT with a distinct selectivity toward NO. In contrast, the electrostatically neutral polyvinyl alcohol enables no response to nitric oxide, but exhibits fluorescent enhancement to other molecules in the tested library. For AT(15)-SWNT, a stepwise fluorescence decrease is observed when the nanotubes are exposed to NO, reporting the dynamics of single-molecule NO adsorption via SWNT exciton quenching. We describe these quenching traces using a birth-and-death Markov model, and the maximum likelihood estimator of adsorption and desorption rates of NO is derived. Applying the method to simulated traces indicates that the resulting error in the estimated rate constants is less than 5% under our experimental conditions, allowing for calibration using a series of NO concentrations. As expected, the adsorption rate is found to be linearly proportional to NO concentration, and the intrinsic single-site NO adsorption rate constant is 0.001 s(-1) μM NO(-1). The ability to detect nitric oxide quantitatively at the single-molecule level may find applications in new cellular assays for the study of nitric oxide carcinogenesis and chemical signaling, as well as medical diagnostics for inflammation.

  3. Performance of the TPSS Functional on Predicting Core Level Binding Energies of Main Group Elements Containing Molecules: A Good Choice for Molecules Adsorbed on Metal Surfaces.

    Science.gov (United States)

    Pueyo Bellafont, Noèlia; Viñes, Francesc; Illas, Francesc

    2016-01-12

    Here we explored the performance of Hartree-Fock (HF), Perdew-Burke-Ernzerhof (PBE), and Tao-Perdew-Staroverov-Scuseria (TPSS) functionals in predicting core level 1s binding energies (BEs) and BE shifts (ΔBEs) for a large set of 68 molecules containing a wide variety of functional groups for main group elements B → F and considering up to 185 core levels. A statistical analysis comparing with X-ray photoelectron spectroscopy (XPS) experiments shows that BEs estimations are very accurate, TPSS exhibiting the best performance. Considering ΔBEs, the three methods yield very similar and excellent results, with mean absolute deviations of ∼0.25 eV. When considering relativistic effects, BEs deviations drop approaching experimental values. So, the largest mean percentage deviation is of 0.25% only. Linear trends among experimental and estimated values have been found, gaining offsets with respect to ideality. By adding relativistic effects to offsets, HF and TPSS methods underestimate experimental values by solely 0.11 and 0.05 eV, respectively, well within XPS chemical precision. TPSS is posed as an excellent choice for the characterization, by XPS, of molecules on metal solid substrates, given its suitability in describing metal substrates bonds and atomic and/or molecular orbitals.

  4. 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.

  5. A theoretical study of the XP and NEXAFS spectra of alanine: gas phase molecule, crystal, and adsorbate at the ZnO(10 ̅10) surface.

    Science.gov (United States)

    Gao, You Kun; Traeger, Franziska; Kotsis, Konstantinos; Staemmler, Volker

    2011-06-14

    The adsorption of alanine on the mixed-terminated ZnO(10 ̅10) surface is studied by means of quantum-chemical ab initio calculations. Using a finite cluster model and the adsorption geometry as obtained both by periodic CPMD and embedded cluster calculations, the C1s, N1s and O1s X-ray photoelectron spectra (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra are calculated for single alanine molecules on ZnO(10 ̅10). These spectra are compared with the spectra calculated for alanine in the gas phase and in its crystalline form and with experimental XPS and NEXAFS data for the isolated alanine molecule and for alanine adsorbed on ZnO(10 ̅10) at multilayer and monolayer coverage. The excellent agreement between the experimental and calculated XP and NEXAFS spectra confirms the calculated adsorption geometry: A single alanine molecule is bound to ZnO(10 ̅10) in a dissociated bidentate form with the two O atoms of the acid group bound to two Zn atoms of the surface and the proton transferred to one O atom of the surface. Other possible structures, such as adsorption of alanine in one of its neutral or zwitterionic forms in which the proton of the -COOH group remains at this group or is transferred to the amino group, can be excluded since they would give rise to quite different XP spectra. In the multilayer coverage regime, on the other hand, alanine is in its crystalline form as is also shown by the analysis of the XP spectra.

  6. Modeling adsorption: Investigating adsorbate and adsorbent properties

    Science.gov (United States)

    Webster, Charles Edwin

    1999-12-01

    Surface catalyzed reactions play a major role in current chemical production technology. Currently, 90% of all chemicals are produced by heterogeneously catalyzed reactions. Most of these catalyzed reactions involve adsorption, concentrating the substrate(s) (the adsorbate) on the surface of the solid (the adsorbent). Pore volumes, accessible surface areas, and the thermodynamics of adsorption are essential in the understanding of solid surface characteristics fundamental to catalyst and adsorbent screening and selection. Molecular properties such as molecular volumes and projected molecular areas are needed in order to convert moles adsorbed to surface volumes and areas. Generally, these molecular properties have been estimated from bulk properties, but many assumptions are required. As a result, different literature values are employed for these essential molecular properties. Calculated molar volumes and excluded molecular areas are determined and tabulated for a variety of molecules. Molecular dimensions of molecules are important in the understanding of molecular exclusion as well as size and shape selectivity, diffusion, and adsorbent selection. Molecular dimensions can also be used in the determination of the effective catalytic pore size of a catalyst. Adsorption isotherms, on zeolites, (crystalline mineral oxides) and amorphous solids, can be analyzed with the Multiple Equilibrium Analysis (MEA) description of adsorption. The MEA produces equilibrium constants (Ki), capacities (ni), and thermodynamic parameters (enthalpies, ΔHi, and entropies, ΔSi) of adsorption for each process. Pore volumes and accessible surface areas are calculated from the process capacities. Adsorption isotherms can also be predicted for existing and new adsorbate-adsorbent systems with the MEA. The results show that MEA has the potential of becoming a standard characterization method for microporous solids that will lead to an increased understanding of their behavior in gas

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

    Science.gov (United States)

    Meng, Qingyong; Meyer, Hans-Dieter

    2015-10-28

    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Meng, Qingyong, E-mail: mengqingyong@dicp.ac.cn [State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Zhongshan Road 457, 116023 Dalian (China); Meyer, Hans-Dieter, E-mail: hans-dieter.meyer@pci.uni-heidelberg.de [Theoretische Chemie, Physikalisch-Chemisches Institut, Ruprecht-Karls Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg (Germany)

    2015-10-28

    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.

  9. 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.

    Science.gov (United States)

    Wang, Wei; He, Maofang; Wang, Chaozhan; Wei, Yinmao

    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(-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.

  10. 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.

  11. 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.

  12. Momentum resolved electron stimulated desorption ion angular distribution, a new technique, probing the low frequency motion of adsorbed molecules on single crystal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Ahner, J. [Surface Science Center, Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260 (United States); Mocuta, D. [Department of Physics and Astronomy, University of Pittsburgh, Pittsburgh, Pennsylvania 15260 (United States); Yates, J.T. Jr. [Surface Science Center, Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260 (United States)

    1999-07-01

    A new technique, momentum resolved electron stimulated desorption ion angular distribution (ESDIAD), provides a method for taking snapshots of the zero-point position and lateral momentum of particles adsorbed on crystalline surfaces. By employing state-of-the-art electronics and computer technology it is possible to record for each desorbing particle the desorption direction together with the flight time. High momentum and directional resolved images are obtained, with time-of-flight resolution in the picosecond range and data acquisition rates up to 100 kHz. This enables us to deconvolute spatial and momentum contributions to the ESDIAD pattern and to map the low frequency motion of the adsorbed particles. These maps reflect the adsorbate interactions with the substrate and with neighboring species on the substrate. For selected examples it is demonstrated that by measuring the three dimensional momentum vector for each desorbing particle it is possible to probe the lowest energy states of adsorbed species, as well as to measure the momentum distribution when the adsorbed species gains thermal energy. Such information can be used as a basis for thinking about anisotropies in lateral motion of particles on surfaces. One major opportunity involves the study of dissimilar chemisorbed species which, when imaged together in momentum and real space, give new insights into the first stages of interaction between the species, leading ultimately to a chemical reaction. {copyright} {ital 1999 American Vacuum Society.}

  13. Targeted adsorption of molecules in the colon with the novel adsorbent-based medicinal product, DAV132: A proof of concept study in healthy subjects.

    Science.gov (United States)

    de Gunzburg, Jean; Ducher, Annie; Modess, Christiane; Wegner, Danilo; Oswald, Stefan; Dressman, Jennifer; Augustin, Violaine; Feger, Céline; Andremont, Antoine; Weitschies, Werner; Siegmund, Werner

    2015-01-01

    During antibiotic treatments, active residuals reaching the colon profoundly affect the bacterial flora resulting in the emergence of resistance. To prevent these effects, we developed an enteric-coated formulated activated-charcoal based product, DAV132, meant to deliver its adsorbent to the ileum and neutralize antibiotic residues in the proximal colon. In a randomized, control, crossover study, the plasma pharmacokinetics of the probe drugs amoxicillin (500 mg) absorbed in the proximal intestine, and sulfapyridine (25 mg) metabolized from sulfasalazine in the cecum and rapidly absorbed, were compared after a single administration in 18 healthy subjects who had received DAV132, uncoated formulated activated charcoal (FAC) or water 16 and 8 hours before, concomitantly with the probe drugs, and 8 hours thereafter. The AUC0-96 h of amoxicillin was reduced by more than 70% when it was taken with FAC, but bioequivalent when it was taken with water or DAV132. By contrast, the AUC0-96 h of sulfapyridine was reduced by more than 90% when administered with either FAC or DAV132 in comparison with water. The results show that DAV132 can selectively adsorb drug compounds in the proximal colon, without interfering with drug absorption in the proximal small intestine, thereby constituting a proof of concept that DAV132 actually functions in humans.

  14. Chiral Supramolecular Self-Assembly of 2,2’:6’,2”-TERPYRIDINE-4’-CARBOXYLIC Acid Molecules Chemically Adsorbed on Cu(111)

    Science.gov (United States)

    Jiang, Danfeng; Lu, Yan; Ling, Jie; Leng, Xinli; Liu, Xiaoqing; Wang, Li

    2016-06-01

    In this paper, large-area chiral supramolecular self-assembly of 2,2’:6’,2”-terpyridine-4’-carboxylic acid (C16H11N3O2; Y) molecules on Cu(111) is studied using scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. The basic building blocks of such a self-assembled monolayer are triangular vortex-shaped supramolecular structures containing three twisted Y molecules. Chirality is maintained and transferred from one vortex to the adjacent vortex in successive molecular domains within the same atomic terrace. The twisted Y molecule, bridging two nearest-neighbor Cu atoms, is stabilized by symmetric Cu-O bonds on the surface. The near perpendicularity of these bonds to the surface is the main reason for the formation of “standing-up” Y molecules.

  15. 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

    be 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...

  16. Enhanced Raman spectroscopy of molecules adsorbed on carbon-doped TiO₂ obtained from titanium carbide: a visible-light-assisted renewable substrate.

    Science.gov (United States)

    Kiran, Vankayala; Sampath, Srinivasan

    2012-08-01

    Titanium carbide (TiC) is an electrically conducting material with favorable electrochemical properties. In the present studies, carbon-doped TiO(2) (C-TiO(2)) has been synthesized from TiC particles, as well as TiC films coated on stainless steel substrate via thermal annealing under various conditions. Several C-TiO(2) substrates are synthesized by varying experimental conditions and characterized by UV-visible spectroscopy, photoluminescence, X-ray diffraction, and X-ray photoelectron spectroscopic techniques. C-TiO(2) in the dry state (in powder form as well as in film form) is subsequently used as a substrate for enhancing Raman signals corresponding to 4-mercaptobenzoic acid and 4-nitrothiophenol by utilizing chemical enhancement based on charge-transfer interactions. Carbon, a nonmetal dopant in TiO(2), improves the intensities of Raman signals, compared to undoped TiO(2). Significant dependence of Raman intensity on carbon doping is observed. Ameliorated performance obtained using C-TiO(2) is attributed to the presence of surface defects that originate due to carbon as a dopant, which, in turn, triggers charge transfer between TiO(2) and analyte. The C-TiO(2) substrates are subsequently regenerated for repetitive use by illuminating an analyte-adsorbed substrate with visible light for a period of 5 h.

  17. Reliable structural, thermodynamic, and spectroscopic properties of organic molecules adsorbed on silicon surfaces from computational modeling: the case of glycine@Si(100).

    Science.gov (United States)

    Carnimeo, Ivan; Biczysko, Malgorzata; Bloino, Julien; Barone, Vincenzo

    2011-10-06

    Chemisorption of glycine on Si(100) has been studied by an integrated computational strategy based on perturbative anharmonic computations employing geometries and harmonic force fields evaluated by hybrid density functionals coupled to purposely tailored basis sets. It is shown that such a strategy allows the prediction of spectroscopic properties of isolated and chemisorbed molecules with comparable accuracy, paving the route toward a detailed analysis of surface-induced changes of glycine vibrational spectra.

  18. 吸附气体小分子石墨烯的紫外光谱的第一性原理研究%First-principles atudy of small molecules adsorbed gas ultraviolet spectra of grapheme

    Institute of Scientific and Technical Information of China (English)

    许晓刚; 龙超云; 李涛

    2014-01-01

    为研究吸附气体小分子的石墨烯紫外光谱,可以能够灵敏准确的测量出石墨烯吸附的气体小分子的种类。本文采用杂化密度泛函B3LYP方法在6-31G*的基组上优化了吸附CO,H2O,CH4气体分子的石墨烯的稳定结构。采用杂化密度泛函B3LYP方法在6-31+G*的基组上计算了吸附CO,H2O,CH4气体分子的石墨烯的稳定状态下的电子结构。基于Gelius模型,算出其紫外光谱。这为通过光学手段研究和制备高灵敏度的气体小分子探测器探索了一条新的道路。%For the study of smal molecules adsorbed gas ultraviolet spectrum of graphene,may be able to accurately measure the species sensitive graphenesmal gas molecules adsorbed.Inthispaper,hybrid density functional B3LY Pmethod on the 6- 31G*basis sets optimized the stable structure of adsorptionCO,H2O,CH4g asmoleculesgrapheme.Using hybrid density functional B3LY Pmethod on a 6- 31+G*basisset to calculate the adsorption of CO,H2O,CH4 gas molecules graphene the electronic structure of steady state.Based Geliusmodel to calculate its ultraviolet spectrum.Itis by means of re-search and preparation of high optical sensitivity of smal molecule gas detectors to explore a new path.

  19. The Dynamics and Structures of Adsorbed Surfaces

    DEFF Research Database (Denmark)

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

    1978-01-01

    of molecules such as NH3 or the internal modes of adsorbed molecules such as C4H10. Neutron scattering measurements where substrates other than graphite products are used as the adsorbents will not be reviewed here. However, the power of the technique will be demonstrated in an example of H2 physisorbed...... to activated alumina and in an example where hydrogen is chemisorbed to Raney nickel...

  20. Molecularly Imprinted Filtering Adsorbents for Odor Sensing

    Directory of Open Access Journals (Sweden)

    Sho Shinohara

    2016-11-01

    Full Text Available Versatile odor sensors that can discriminate among huge numbers of environmental odorants are desired in many fields, including robotics, environmental monitoring, and food production. However, odor sensors comparable to an animal’s nose have not yet been developed. An animal’s olfactory system recognizes odor clusters with specific molecular properties and uses this combinatorial information in odor discrimination. This suggests that measurement and clustering of odor molecular properties (e.g., polarity, size using an artificial sensor is a promising approach to odor sensing. Here, adsorbents composed of composite materials with molecular recognition properties were developed for odor sensing. The selectivity of the sensor depends on the adsorbent materials, so specific polymeric materials with particular solubility parameters were chosen to adsorb odorants with various properties. The adsorption properties of the adsorbents could be modified by mixing adsorbent materials. Moreover, a novel molecularly imprinted filtering adsorbent (MIFA, composed of an adsorbent substrate covered with a molecularly imprinted polymer (MIP layer, was developed to improve the odor molecular recognition ability. The combination of the adsorbent and MIP layer provided a higher specificity toward target molecules. The MIFA thus provides a useful technique for the design and control of adsorbents with adsorption properties specific to particular odor molecules.

  1. Introduction to High Explosives Science

    Energy Technology Data Exchange (ETDEWEB)

    Skidmore, Cary Bradford [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Preston, Daniel N. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-11-17

    These are a set of slides for educational outreach to children on high explosives science. It gives an introduction to the elements involved in this science: carbon, hydrogen, nitrogen, and oxygen. Combined, these form the molecule HMX. Many pictures are also included to illustrate explosions.

  2. Cu掺杂TiO2作为SERS基底的研究%Study of enhanced Raman scattering for molecules adsorbed on Cu-doped TiO2 nanoparticles

    Institute of Scientific and Technical Information of China (English)

    薛向欣; 纪伟; 毛竹; 阮伟东; 赵冰; MA Stephen; LOMBARDI John R

    2011-01-01

    本文采用溶胶-水热法制备了TiO2及Cu掺杂的TiO2纳米粒子作为表面增强拉曼光谱(SERS)活性基底,观察到当4-巯基苯甲酸吸附在3%Cu掺杂的TiO2表面上时,其SERS信号得到了最大程度的增强.Cu离子掺杂进TiO2晶格时会使TiO2表面的缺陷浓度(表面态)得到增加,一定量的缺陷浓度对TiO2-to-Molecule的电荷转移机理起到促进作用,进一步证明了化学增强机理在SERS现象的贡献.%A series of Cu-doped TiO2 (Cu-TiO2) nanoparticles (NPs) have been synthesized for the application as surface-enhanced Raman scattering (SERS) substrates.Significant SERS signals were observed when the probing molecules of 4-mercaptobenzoic acid were adsorbed on the surface of these substrates.Transmission electron microscopy (TEM), UV-vis spectrophotometer, X-ray Diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) have been employed to investigate the TiO2 and Cu-TiO2 nanaoparticles.The crystalline defects of the Cu-TiO2 NPs caused by Cu dopants affected the SERS activity.In these defect areas, the electrons transfer from the valance band of TiO2 NPs and then transfers to the surface state energy levels.The inner-particle charge-transfers also contributed to the particle-to-molecule charge-transfers, which played a very important role in the enhancements of SERS signals.

  3. Adsorbed Water Illustration

    Science.gov (United States)

    2008-01-01

    The Thermal and Electrical Conductivity Probe on NASA's Phoenix Mars Lander detected small and variable amounts of water in the Martian soil. In this schematic illustration, water molecules are represented in red and white; soil minerals are represented in green and blue. The water, neither liquid, vapor, nor solid, adheres in very thin films of molecules to the surfaces of soil minerals. The left half illustrates an interpretation of less water being adsorbed onto the soil-particle surface during a period when the tilt, or obliquity, of Mars' rotation axis is small, as it is in the present. The right half illustrates a thicker film of water during a time when the obliquity is greater, as it is during cycles on time scales of hundreds of thousands of years. As the humidity of the atmosphere increases, more water accumulates on mineral surfaces. Thicker films behave increasingly like liquid water. The Phoenix Mission is led by the University of Arizona, Tucson, on behalf of NASA. Project management of the mission is by NASA's Jet Propulsion Laboratory, Pasadena, Calif. Spacecraft development is by Lockheed Martin Space Systems, Denver.

  4. Underground Explosions

    Science.gov (United States)

    2015-09-09

    continuous media including, thermal effects, electromagnetic and nuclear radiation, as well as the formation of different types of waves (shock...front’, sometimes called “hydrodynamic separation” together with reconstruction of the hydrodynamic flow due to formation of thermal boundary layer...of the charge; or pre-explosion excavation; or some other techniques. For loosening, dilatant , or retarc-producing explosions, the height of the

  5. 分子团簇表面吸附敏化ZnO纳米线的第一性原理研究%First-principles study on the sensitization of small molecule adsorbed on ZnO nanowire

    Institute of Scientific and Technical Information of China (English)

    王乐; 刘阳; 徐国堂; 李晓艳; 董前民; 黄杰; 梁培

    2012-01-01

    ZnO纳米线作为新型太阳能电池结构的重要组成部件之一,其导电能力直接影响到太阳能电池的性能.采用密度泛函理论平面波超软赝势方法,计算并分析了C_2H_6O(乙醇)、C_6H_5FS(4-氟苯硫酚)、C_7HF_7S(4-(三氟甲基L)-2,3,5,6-四氟硫代苯酚)等小分子吸附的六边形结构〈0001〉ZNWs(ZnO纳米线)的几何结构、吸附能和电子结构.首先,通过几何优化得到了不同基团吸附的ZNWs的稳定结构,同时吸附能计算结果表明C_7HF_7S吸附的体系结构最为稳定,且吸附呈现放热反应;其次,为研究表面敏化对导电性能的影响,计算了不同小分子基团吸附下的能带结构和态密度,并利用能带理论分析了表面吸附敏化对禁带宽度的调控机理,结果分析表明小分子表面吸附敏化对ZNWs的电学性能有一定的影响,其中C_7H_7FS和C_6H_5FS分子均发生了不同程度的电荷转移.%The electronic properties of the ZNWs(ZnO nanowire) as one of important part of novel SC(solar cells) are very important, which can greatly affect the performance of the SC.Based on the density function theory combined with the plane-wave ultra soft pseudo-potential method,the structures,the adsorption energies and the electronic structures of the C_2H_6O(ethanol),C_6H_5FS(4- fluoro-benzenethiol),C7HF7FS(2,3,5,6- tetrafluoro-4-(trifluoromethyl) benzenethiol) clusters adsorbed(0001) hexangular ZNWs are calculated.Firstly,the most stable configuration is found out from different adsorbed ones based on the principle of lowest energy by calculating their total energy.The results also indicate that C_7HF_7FS adsorption is energetically favorable.Then,the densities of state and the electronic structures of different adsorbed systems are calculated.Furthermore,the mechanism for adjusting the band-gap of the absorbed system is investigated and the results indicate that the chemical modification of ZNWs

  6. 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.

  7. Friction and diffusion dynamics of adsorbates at surfaces

    NARCIS (Netherlands)

    Fusco, C.

    2005-01-01

    A theoretical study of the motion of adsorbates (e. g. atoms, molecules or clusters) on solid surfaces is presented, with a focus on surface diffusion and atomic-scale friction. These two phenomena are inextricably linked, because when an atomic or molecular adsorbate diffuses, or is pulled, it unav

  8. Explosive Start

    Institute of Scientific and Technical Information of China (English)

    FRANCISCO; LITTLE

    2006-01-01

    I ducked involuntarily as the first set of explosions went off and made my way in double time to the street corner, where I had spotted an arcade that could be used for shelter. Running quickly in a crouched, military maneuver while inhaling gunpowder fumes, I was totally oblivious to the laughter and head-shaking coming

  9. Niche explosion.

    Science.gov (United States)

    Normark, Benjamin B; Johnson, Norman A

    2011-05-01

    The following syndrome of features occurs in several groups of phytophagous insects: (1) wingless females, (2) dispersal by larvae, (3) woody hosts, (4) extreme polyphagy, (5) high abundance, resulting in status as economic pests, (6) invasiveness, and (7) obligate parthenogenesis in some populations. If extreme polyphagy is defined as feeding on 20 or more families of hostplants, this syndrome is found convergently in several species of bagworm moths, tussock moths, root weevils, and 5 families of scale insects. We hypothesize that extreme polyphagy in these taxa results from "niche explosion", a positive feedback loop connecting large population size to broad host range. The niche explosion has a demographic component (sometimes called the "amplification effect" in studies of pathogens) as well as a population-genetic component, due mainly to the increased effectiveness of natural selection in larger populations. The frequent origins of parthenogenesis in extreme polyphages are, in our interpretation, a consequence of this increased effectiveness of natural selection and consequent reduced importance of sexuality. The niche explosion hypothesis makes detailed predictions about the comparative genomics and population genetics of extreme polyphages and related specialists. It has a number of potentially important implications, including an explanation for the lack of observed trade-offs between generalists and specialists, a re-interpretation of the ecological correlates of parthenogenesis, and a general expectation that Malthusian population explosions may be amplified by Darwinian effects.

  10. Recent Advances in the Synthesis of High Explosive Materials

    OpenAIRE

    Jesse J. Sabatini; Karl D. Oyler

    2015-01-01

    This review discusses the recent advances in the syntheses of high explosive energetic materials. Syntheses of some relevant modern primary explosives and secondary high explosives, and the sensitivities and properties of these molecules are provided. In addition to the synthesis of such materials, processing improvement and formulating aspects using these ingredients, where applicable, are discussed in detail.

  11. Recent Advances in the Synthesis of High Explosive Materials

    Directory of Open Access Journals (Sweden)

    Jesse J. Sabatini

    2015-12-01

    Full Text Available This review discusses the recent advances in the syntheses of high explosive energetic materials. Syntheses of some relevant modern primary explosives and secondary high explosives, and the sensitivities and properties of these molecules are provided. In addition to the synthesis of such materials, processing improvement and formulating aspects using these ingredients, where applicable, are discussed in detail.

  12. Nitric oxide adsorbed on zeolites: EPR studies.

    Science.gov (United States)

    Yahiro, Hidenori; Lund, Anders; Shiotani, Masaru

    2004-05-01

    CW-EPR studies of NO adsorbed on sodium ion-exchanged zeolites were focused on the geometrical structure of NO monoradical and (NO)2 biradical formed on zeolites. The EPR spectrum of NO monoradical adsorbed on zeolite can be characterized by the three different g-tensor components and the resolved y-component hyperfine coupling with the 14N nucleus. Among the g-tensor components, the value of g(zz) is very sensitive to the local environment of zeolite and becomes a measure of the electrostatic field in zeolite. The temperature dependence of the g-tensor demonstrated the presence of two states of the Na-NO adduct, in rigid and rotational states. The EPR spectra of NO adsorbed on alkaline metal ion-exchanged zeolite and their temperature dependency are essentially the same as that on sodium ion-exchanged zeolite. On the other hand, for NO adsorbed on copper ion-exchanged zeolite it is known that the magnetic interaction between NO molecule and paramagnetic copper ion are observable in the spectra recorded at low temperature. The signals assigned to (NO)2 biradical were detected for EPR spectrum of NO adsorbed on Na-LTA. CW-EPR spectra as well as their theoretical calculation suggested that the two NO molecules are aligned along their N-O bond axes. A new procedure for automatical EPR simulation is described which makes it possible to analyze EPR spectrum easily. In the last part of this paper, some instances when other nitrogen oxides were used as a probe molecule to characterize the zeolite structure, chemical properties of zeolites, and dynamics of small molecules were described on the basis of selected literature data reported recently.

  13. 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...... the 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 decouple...

  14. Explosive Pleuritis

    Directory of Open Access Journals (Sweden)

    Jasdeep K Sharma

    2001-01-01

    Full Text Available The objective of the present paper is to describe the clinical and computed tomography features of 'explosive pleuritis', an entity first named by Braman and Donat in 1986, and to propose a case definition. A case report of a previously healthy, 45-year-old man admitted to hospital with acute onset pleuritic chest pain is presented. The patient arrived at the emergency room at 15:00 in mild respiratory distress; the initial chest x-ray revealed a small right lower lobe effusion. The subsequent clinical course in hospital was dramatic. Within 18 h of admission, he developed severe respiratory distress with oxygen desaturation to 83% on room air and dullness of the right lung field. A repeat chest x-ray, taken the morning after admission, revealed complete opacification of the right hemithorax. A computed tomography scan of the thorax demonstrated a massive pleural effusion with compression of pulmonary tissue and mediastinal shift. Pleural fluid biochemical analysis revealed the following concentrations: glucose 3.5 mmol/L, lactate dehydrogenase 1550 U/L, protein 56.98 g/L, amylase 68 U/L and white blood cell count 600 cells/mL. The pleural fluid cultures demonstrated light growth of coagulase-negative staphylococcus and viridans streptococcus, and very light growth of Candida albicans. Cytology was negative for malignant cells. Thoracotomy was performed, which demonstrated a loculated parapneumonic effusion that required decortication. The patient responded favourably to the empirical administration of intravenous levofloxacin and ceftriaxone, and conservative surgical methods in the management of the empyema. This report also discusses the patient's rapidly progressing pleural effusion and offers a potential case definition for explosive pleuritis. Explosive pleuritis is a medical emergency defined by the rapid development of a pleural effusion involving more than 90% of the hemithorax over 24 h, which causes compression of pulmonary tissue and

  15. Explosive Pleuritis

    Directory of Open Access Journals (Sweden)

    Satish Kumar

    2012-01-01

    Full Text Available Pleural effusions associated with pneumonia (parapneumonic effusions are one of the most common causes of exudative pleural effusions in the world. Approximately 20 to 40% of patients hospitalized with pneumonia will have an accompanying pleural effusion. The term 'Explosive pleuritis' was originally described by Braman and Donat in 1986 as pleural effusions developing within hours of admission. We report a 38 years old male patient with minimal pleural effusion which progressed rapidly within one day to involve almost whole of the hemithorax. There were multiple loculations on ultrasonography of thorax. Pleural fluid was sero-sanguinous and revealed gram positive diplococcic. The patient improved with antibiotics and pigtail catheter drainage.

  16. 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.

  17. 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.

  18. Regenerative adsorbent heat pump

    Science.gov (United States)

    Jones, Jack A. (Inventor)

    1991-01-01

    A regenerative adsorbent heat pump process and system is provided which can regenerate a high percentage of the sensible heat of the system and at least a portion of the heat of adsorption. A series of at least four compressors containing an adsorbent is provided. A large amount of heat is transferred from compressor to compressor so that heat is regenerated. The process and system are useful for air conditioning rooms, providing room heat in the winter or for hot water heating throughout the year, and, in general, for pumping heat from a lower temperature to a higher temperature.

  19. 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...

  20. MOLECULAR IMPRINTED POLYMERS--Novel Polymer Adsorbents

    Institute of Scientific and Technical Information of China (English)

    LI Haitao; XU Mancai; SHI Zuoqing; HE Binglin

    2001-01-01

    Molecular imprinted polymers (MIPs) are novel functional polymer materials and known as specific adsorbents for the template molecules. These novel functional polymers have promised potential applications in racemic resolution, sensor, chromatography, adsorptive separation and other fields. This review exhibits the approach for preparing MIPs, the features of MIPs obtained by different routes and the characteristics of adsorptive separations with MIPs. The molecular recognition mechanism and the idea of the present possibilities and limitations of molecular imprinting polymerization are discussed as well.

  1. Explosive Formulation Pilot Plant

    Data.gov (United States)

    Federal Laboratory Consortium — The Pilot Plant for Explosive Formulation supports the development of new explosives that are comprised of several components. This system is particularly beneficial...

  2. 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.

  3. 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。

  4. 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.

  5. Surface-enhanced fluorescence and surface-enhanced Raman scattering of push-pull molecules: sulfur-functionalized 4-amino-7-nitrobenzofurazan adsorbed on Ag and Au nanostructured substrates.

    Science.gov (United States)

    Muniz-Miranda, Maurizio; Del Rosso, Tommaso; Giorgetti, Emilia; Margheri, Giancarlo; Ghini, Giacomo; Cicchi, Stefano

    2011-04-01

    We investigated the chemisorption of self-assembled monolayers of sulfur-functionalized 4-amino-7-nitrobenzofurazan on gold and silver nanoisland films (NIFs) by means of surface-enhanced fluorescence (SEF) and surface-enhanced Raman scattering (SERS). The ligand is a push-pull molecule, where an intramolecular charge transfer occurs between an electron-donor and an electron-acceptor group, thus exhibiting nonlinear optical properties that are related to both SERS and SEF effects. The presence of different heteroatoms in the molecule ensures the possibility of chemical interaction with both silver and gold substrates. The SERS spectra suggest that furazan is bound to silver via lone pairs of the nitrogen atoms, whereas the ligand is linked to gold via a sulfur atom. Silver NIFs provide more efficient enhancement of both fluorescence and Raman scattering in comparison with gold NIFs. The present SEF and SERS investigation could provide useful information for foreseeing changes in the nonlinear responses of this push-pull molecule.

  6. 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.

  7. 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.

  8. 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.

  9. Electronic properties of NH4-adsorbed graphene nanoribbon as a promising candidate for a gas sensor

    Science.gov (United States)

    Harada, Naoki; Sato, Shintaro

    2016-05-01

    The electronic properties of NH4-adsorbed N = 7 armchair graphene nanoribbons (AGNRs) were theoretically investigated using self-consistent atomistic simulations to explore the feasibility of AGNRs as a gas sensing material. Whereas a pristine AGNR has a finite band gap and is an intrinsic semiconductor, an NH4-adsorbed AGNR exhibits heavily doped n-type properties similar to a graphene sheet with the molecules adsorbed. The electric characteristics of a back-gated AGNR gas sensor were also simulated and the drain current changed exponentially with increasing number of adsorbed molecules. We may conclude that an AGNR is promising as a highly sensitive gas-sensing material with large outputs.

  10. 78 FR 64246 - Commerce in Explosives; List of Explosives Materials

    Science.gov (United States)

    2013-10-28

    ... From the Federal Register Online via the Government Publishing Office ] DEPARTMENT OF JUSTICE Bureau of Alcohol, Tobacco, Firearms, and Explosives Commerce in Explosives; List of Explosives Materials AGENCY: Bureau of Alcohol, Tobacco, Firearms, and Explosives (ATF); Department of Justice. ACTION:...

  11. Molecules in supernova ejecta

    CERN Document Server

    Cherchneff, Isabelle

    2011-01-01

    The first molecules detected at infrared wavelengths in the ejecta of a Type II supernova, namely SN1987A, consisted of CO and SiO. Since then, confirmation of the formation of these two species in several other supernovae a few hundred days after explosion has been obtained. However, supernova environments appear to hamper the synthesis of large, complex species due to the lack of microscopically-mixed hydrogen deep in supernova cores. Because these environments also form carbon and silicate dust, it is of importance to understand the role played by molecules in the depletion of elements and how chemical species get incorporated into dust grains. In the present paper, we review our current knowledge of the molecular component of supernova ejecta, and present new trends and results on the synthesis of molecules in these harsh, explosive events.

  12. 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)

  13. 75 FR 5545 - Explosives

    Science.gov (United States)

    2010-02-03

    ... storage of explosives incidental to that movement (49 CFR parts 171 to 180 and 397). The Bureau of Alcohol... transporting blasting agents; mixing water gel explosives; storing ammonium nitrate; and storing small...

  14. Cell phone explosion.

    Science.gov (United States)

    Atreya, Alok; Kanchan, Tanuj; Nepal, Samata; Pandey, Bhuwan Raj

    2016-03-01

    Cell phone explosions and resultant burn injuries are rarely reported in the scientific literature. We report a case of cell phone explosion that occurred when a young male was listening to music while the mobile was plugged in for charging.

  15. Photoacoustic Sensing of Explosives

    Science.gov (United States)

    2013-11-01

    NOV 2013 2. REPORT TYPE 3. DATES COVERED 00-00-2013 to 00-00-2013 4. TITLE AND SUBTITLE Photoacoustic Sensing of Explosives 5a. CONTRACT NUMBER...2013www.ll.mit.edu Photoacoustic Sensing of Explosives (PHASE) is a promising new technology that detects trace explosive residues from significant... photoacoustic phenomena resulting from ultraviolet laser excitation. Exposed explosives are excited up to 100 meters away by using PHASE’s

  16. MOLECULAR IMPRINTED POLYMERS—Novel Polymer Adsorbents

    Institute of Scientific and Technical Information of China (English)

    LIHaitao; XUMancai; 等

    2001-01-01

    Molecular imprinted polymers(MIPs) are novel functional polymer materials and known as specific adsorbents for the template molecules,These novel functional polymers have promised potential applications in racemic resolution,sensor,chromatography,adsorptive separation and other fields.This review exhibits the approach for preparing MIPs,the features of MIPs obtained by different routes and the characteristics of adsorptive separations with MIPs.The molecular recognition mechanism and the idea of the present possibilities and limitations of molecular imprinting polymerization are discussed as well.

  17. 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.

  18. Theoretical analysis of coverage-dependent rotational hindrance of PF 3 adsorbed on Ru(001)

    Science.gov (United States)

    Kaji, H.; Kakitani, K.; Yagi, Y.; Yoshimori, A.

    1996-08-01

    Distribution of the azimuthal orientation of PF 3 molecules adsorbed on Ru(001) measured by ESDIAD shows interesting temperature and coverage dependences. It is interpreted in this analysis as due to the short range order in the locative distribution of the PF 3 molecules. Monte Carlo simulations are performed to obtain the temperature and coverage-dependent distribution of the adsorbed molecules. The distribution of the azimuthal orientation of the molecule is discussed on the basis of the obtained locative distribution of the molecules by using simple models for rotational hindrance to be compared with the experimental results.

  19. 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.

  20. Point and standoff detection of trace explosives using quantum cascade lasers

    Science.gov (United States)

    Kim, Seonghwan; Lee, Dongkyu; Liu, Xunchen; Van Neste, C. W.; Thundat, Thomas

    2014-06-01

    Chemical sensors based on micro/nanoelectromechanical systems (M/NEMS) offer many advantages. However, obtaining chemical selectivity in M/NEMS sensors using chemoselective interfaces has been a longstanding challenge. Despite their many advantages, M/NEMS devices relying on chemoselective interfaces do not have sufficient selectivity. Therefore, highly sensitive and selective detection and quantification of chemical molecules using real-time, miniature sensor platforms still remains as a crucial challenge. Incorporating photothermal/photoacoustic spectroscopic techniques with M/NEMS using quantum cascade lasers can provide the chemical selectivity without sacrificing the sensitivity of the miniaturized sensing system. Point sensing is defined as sensing that requires collection and delivery of the target molecules to the sensor for detection and analysis. For example, photothermal cantilever deflection spectroscopy, which combines the high thermomechanical sensitivity of a bimetallic microcantilever with high selectivity of the mid infrared (IR) spectroscopy, is capable of obtaining molecular signatures of extremely small quantities of adsorbed explosive molecules (tens of picogram). On the other hand, standoff sensing is defined as sensing where the sensor and the operator are at distance from the target samples. Therefore, the standoff sensing is a non-contact method of obtaining molecular signatures without sample collection and processing. The distance of detection depends on the power of IR source, the sensitivity of a detector, and the efficiency of the collecting optics. By employing broadly tunable, high power quantum cascade lasers and a boxcar averager, molecular recognition of trace explosive compounds (1 μg/cm2 of RDX) on a stainless steel surface has been achieved at a distance of five meters.

  1. 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...

  2. 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.

  3. 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...

  4. 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...

  5. Electronic and electrochemical doping of graphene by surface adsorbates

    Directory of Open Access Journals (Sweden)

    Hugo Pinto

    2014-10-01

    Full Text Available 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 in the literature, much less attention has been paid to electrochemical doping. This mechanism can, however, explain the doping of graphene by adsorbates for which no charge transfer is expected within the electronic doping model. In addition, electrochemical doping is in the origin of the hysteresis effects often observed in graphene-based field effect transistors when operating in the atmospheric environment.

  6. Diffusivity and Mobility of Adsorbed Water Layers at TiO2 Rutile and Anatase Interfaces

    Directory of Open Access Journals (Sweden)

    Niall J. English

    2015-12-01

    Full Text Available Molecular-dynamics simulations have been carried out to study diffusion of water molecules adsorbed to anatase-(101 and rutile-(110 interfaces at room temperature (300 K. The mean squared displacement (MSD of the adsorbed water layers were determined to estimate self-diffusivity therein, and the mobility of these various layers was gauged in terms of the “swopping” of water molecules between them. Diffusivity was substantially higher within the adsorbed monolayer at the anatase-(101 surface, whilst the anatase-(101 surface’s more open access facilitates easier contact of adsorbed water molecules with those beyond the first layer, increasing the level of dynamical inter-layer exchange and mobility of the various layers. It is hypothesised that enhanced ease of access of water to the anatase-(101 surface helps to rationalise experimental observations of its comparatively greater photo-activity.

  7. Membrane adsorber for endotoxin removal

    Directory of Open Access Journals (Sweden)

    Karina Moita de Almeida

    Full Text Available ABSTRACT The surface of flat-sheet nylon membranes was modified using bisoxirane as the spacer and polyvinyl alcohol as the coating polymer. The amino acid histidine was explored as a ligand for endotoxins, aiming at its application for endotoxin removal from aqueous solutions. Characterization of the membrane adsorber, analysis of the depyrogenation procedures and the evaluation of endotoxin removal efficiency in static mode are discussed. Ligand density of the membranes was around 7 mg/g dry membrane, allowing removal of up to 65% of the endotoxins. The performance of the membrane adsorber prepared using nylon coated with polyvinyl alcohol and containing histidine as the ligand proved superior to other membrane adsorbers reported in the literature. The lack of endotoxin adsorption on nylon membranes without histidine confirmed that endotoxin removal was due to the presence of the ligand at the membrane surface. Modified membranes were highly stable, exhibiting a lifespan of approximately thirty months.

  8. The condensation of water on adsorbed viruses.

    Science.gov (United States)

    Alonso, José María; Tatti, Francesco; Chuvilin, Andrey; Mam, Keriya; Ondarçuhu, Thierry; Bittner, Alexander M

    2013-11-26

    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 condensation of water onto viruses. We captured the formation of submicrometer water droplets and filaments on single viral particles by environmental EM and by environmental transmission EM. The condensate structures are compatible with capillary condensation between adsorbed virus particles and with known droplet shapes on patterned surfaces. Our results confirm that such droplets exist down to evaporation cycle as expected from their stability in air and water. Moreover we developed procedures that overcome problems of beam damage and of resolving structures with a low atomic number.

  9. Explosive enantiospecific decomposition of aspartic acid on Cu surfaces.

    Science.gov (United States)

    Mhatre, B S; Dutta, S; Reinicker, A; Karagoz, B; Gellman, A J

    2016-12-01

    Aspartic acid adsorbed on Cu surfaces is doubly deprotonated. On chiral Cu(643)(R&S) its enantiomers undergo enantiospecific decomposition via an autocatalytic explosion. Once initiated, the decomposition mechanism proceeds via sequential cleavage of the C3-C4 and C1-C2 bonds each yielding CO2, followed by conversion of the remaining species into N[triple bond, length as m-dash]CCH3.

  10. High-capacity hydrogen storage in Al-adsorbed graphene

    Science.gov (United States)

    Ao, Z. M.; Peeters, F. M.

    2010-05-01

    A high-capacity hydrogen storage medium—Al-adsorbed graphene—is proposed based on density-functional theory calculations. We find that a graphene layer with Al adsorbed on both sides can store hydrogen up to 13.79wt% with average adsorption energy -0.193eV/H2 . Its hydrogen storage capacity is in excess of 6wt% , surpassing U. S. Department of Energy (DOE’s) target. Based on the binding-energy criterion and molecular-dynamics calculations, we find that hydrogen storage can be recycled at near ambient conditions. This high-capacity hydrogen storage is due to the adsorbed Al atoms that act as bridges to link the electron clouds of the H2 molecules and the graphene layer. As a consequence, a two-layer arrangement of H2 molecules is formed on each side of the Al-adsorbed graphene layer. The H2 concentration in the hydrogen storage medium can be measured by the change in the conductivity of the graphene layer.

  11. Au(111)表面吸附单个八乙基钴卟啉分子的电子态和输运性质调控%Controlling the electronic states and transport properties of single cobalt(II)octaethylporphyrin molecule adsorbed on Au(111) surface

    Institute of Scientific and Technical Information of China (English)

    李竟成; 赵爱迪; 王兵

    2015-01-01

    We demonstrate that the molecular ligands play important roles in controlling the electronic states and electron transport properties of single cobalt (II) octaethylporphyrin (CoOEP) molecule adsorbed on Au(111) surface by using low-temperature scanning tunneling microscopy and spectroscopy. Single CoOEP molecule adsorbed on Au(111) surface has eight methyl groups pointing out of the surface plane. A peak located at−50 mV in dI/dV spectrum measured on the Co atom of CoOEP is identified as a d-orbital mediated resonance. We find that the methyl groups in CoOEP can be removed in a stepwise manner, and finally lead to a fully-demethylized CoOEP. The d-orbital mediated resonance gradually evolves into a sharp Kondo resonance located right at Fermi level in the demethylization process. Both experimental and theoretical results indicate that the chemical environment and magnetic moment of the central Co atom change slightly in the fully-demethylized CoOEP: the Co atom is slightly lifted by 0.15 Å and the magnetic moment increases from 0.5 µB to 0.6 µB. The emergence of Kondo effect is qualitatively explained with a simple model by consideringthe change in the tunneling parameters of the ligands upon demethylization. We also show that the transport properties of the CoOEP can be dramatically controlled by weak intramolecular van der Waals interaction. In CoOEP closely-packed dimers and trimers where CoOEP molecules are introduced close enough to each other, the ethyl groups in the neighboring area are found to be strongly lifted by 0.4 Å. More surprisingly, a pronounced resonance shows up at 0—0.8 V in the dI/dV spectra of the lifted ethyl groups. High resolution spectra show that the new resonance consists of multiple peaks with equal spacing of 137 ± 8 mV. The spacing energy coincides with the vibrational energy of stretching mode of C—C bond between ethyl group and the brim carbon atom of the porphyrin ring. Therefore the newly-emerged resonance is

  12. 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.

  13. Controlled contact to a C-60 molecule

    DEFF Research Database (Denmark)

    Neel, N.; Kröger, J.; Limot, L.;

    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...

  14. Nanoscience: Single-molecule instant replay

    Science.gov (United States)

    Camillone, Nicholas

    2016-11-01

    A nanoscale imaging method that uses ultrashort light pulses to initiate and follow the motion of a single molecule adsorbed on a solid surface opens a window onto the physical and chemical dynamics of molecules on surfaces. See Letter p.263

  15. 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.

  16. 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.

  17. 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...

  18. 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 ...

  19. Explosion suppression system

    Science.gov (United States)

    Sapko, Michael J.; Cortese, Robert A.

    1992-01-01

    An explosion suppression system and triggering apparatus therefor are provided for quenching gas and dust explosions. An electrically actuated suppression mechanism which dispenses an extinguishing agent into the path ahead of the propagating flame is actuated by a triggering device which is light powered. This triggering device is located upstream of the propagating flame and converts light from the flame to an electrical actuation signal. A pressure arming device electrically connects the triggering device to the suppression device only when the explosion is sensed by a further characteristic thereof beside the flame such as the pioneer pressure wave. The light powered triggering device includes a solar panel which is disposed in the path of the explosion and oriented between horizontally downward and vertical. Testing mechanisms are also preferably provided to test the operation of the solar panel and detonator as well as the pressure arming mechanism.

  20. Graphene symmetry-breaking with molecular adsorbates: modeling and experiment

    Science.gov (United States)

    Groce, M. A.; Hawkins, M. K.; Wang, Y. L.; Cullen, W. G.; Einstein, T. L.

    2012-02-01

    Graphene's structure and electronic properties provide a framework for understanding molecule-substrate interactions and developing techniques for band gap engineering. Controlled deposition of molecular adsorbates can create superlattices which break the degeneracy of graphene's two-atom unit cell, opening a band gap. We simulate scanning tunneling microscopy and spectroscopy measurements for a variety of organic molecule/graphene systems, including pyridine, trimesic acid, and isonicotinic acid, based on density functional theory calculations using VASP. We also compare our simulations to ultra-high vacuum STM and STS results.

  1. 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.

  2. Application of 1H NMR spectroscopy method for determination of characteristics of thin layers of water adsorbed on the surface of dispersed and porous adsorbents.

    Science.gov (United States)

    Turov, V V; Leboda, R

    1999-02-01

    The paper presents 1H NMR spectroscopy as a perspective method of the studies of the characteristics of water boundary layers in the hydrated powders and aqueous dispergated suspensions of the adsorbents. The method involves measurements of temperature dependence proton signals intensity in the adsorbed water at temperatures lower than 273 K. Free energy of water molecules at the adsorbent/water interface is diminished due to the adsorption interactions causing the water dosed to the adsorbent surface freezes at T water can be determined from the intensity of the water signal of 1H NMR during the freezing-thawing process. Due to a disturbing action of the adsorbent surface, water occurs in the quasi-liquid state. As a result, it is observed in the 1H NMR spectra as a relatively narrow signal. The signal of ice is not registered due to great differences in the transverse relaxation times of the adsorbed water and ice. The method of measuring the free surface energy of the adsorbents from the temperature dependence of the signal intensity of non-freezing water is based on the fact that the temperature of water freezing decreases by the quantity which depends on the surface energy and the distance of the adsorbed molecules from the solid surface. The water at the interface freezes when the free energies of the adsorbed water and ice are equal. To illustrate the applicability of the method under consideration the series of adsorption systems in which the absorbents used differed in the surface chemistry and porous structure. In particular, the behaviour of water on the surface of the following adsorbents is discussed: non-porous and porous silica (aerosils, silica gels); chemically and physically modified non-porous and porous silica (silanization, carbonization, biopolymer deposition); and pyrogeneous Al2O3 and aluminasilicas. The effect of preliminary treatment of the adsorbent (thermal, high pressure, wetting with polar and non-polar solvents) on the characteristics

  3. 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...

  4. A theoretical study of the interaction of hydrogen and oxygen with palladium or gold adsorbed on pyridine-like nitrogen-doped graphene.

    Science.gov (United States)

    Rangel, Eduardo; Magana, Luis Fernando; Sansores, Luis Enrique

    2014-12-15

    The interaction of H2 and O2 molecules in the presence of nitrogen-doped graphene decorated with either a palladium or gold atom was investigated by using density functional theory. It was found that two hydrogen molecules were adsorbed on the palladium atom. The interaction of these adsorbed hydrogen molecules with two oxygen molecules generates two hydrogen peroxide molecules first through a Eley-Rideal mechanism and then through a Langmuir-Hinshelwood mechanism. The barrier energies for this reaction were small; therefore, we expect that this process may occur spontaneously at room temperature. In the case of gold, a single hydrogen molecule is adsorbed and dissociated on the metal atom. The interaction of the dissociated hydrogen molecule on the surface with one oxygen molecule generates a water molecule. The competitive adsorption between oxygen and hydrogen molecules slightly favors oxygen adsorption.

  5. FTIR spectroscopy combined with quantum chemical calculations to investigate adsorbed nitrate on aluminium oxide surfaces in the presence and absence of co-adsorbed water.

    Science.gov (United States)

    Baltrusaitis, Jonas; Schuttlefield, Jennifer; Jensen, Jan H; Grassian, Vicki H

    2007-09-28

    Surface reactions of nitrogen oxides with aluminium oxide particles result in the formation of adsorbed nitrate. Specifically, when alpha-Al(2)O(3) and gamma-Al(2)O(3) particles are exposed to gas-phase NO(2) and HNO(3) adsorbed nitrate forms on the surface. In this study, Fourier transform infrared (FTIR) spectroscopy is combined with quantum chemical calculations to further our understanding of the adsorbed nitrate product on aluminium oxide particle surfaces in the presence and absence of co-adsorbed water at 296 K. FTIR spectra of adsorbed nitrate on alpha-Al(2)O(3) and gamma-Al(2)O(3) particles are interpreted using calculated vibrational frequencies of nitrate coordinated to binuclear Al oxide cluster models. Comparison of the calculated and experimental vibrational frequencies of adsorbed nitrate establishes different modes of coordination (monodentate, bidentate and bridging) of the nitrate ion to the surface in the absence of adsorbed water. In the presence of co-adsorbed water, the nitrate ion becomes fully solvated, as shown by a comparison of the experimental nitrate infrared spectra as a function of relative humidity with the calculated nitrate vibrational frequencies for binuclear Al cluster compounds which contain both coordinated nitrate ions and water molecules. These calculations also suggest that adsorbed water can displace nitrate from direct coordination to the surface, leading to an outer-sphere nitrate adsorption complex as well as an inner-sphere complex. Furthermore, the relative humidity dependence of the spectra suggest that water does not evenly wet the surface even at high relative humidity, as there are open or bare surface sites where nitrate ions are not solvated. Besides adsorbed mondendate, bidendate, bridging and solvated nitrate, the presence of ion bound nitrate ion, partially solvated nitrate, molecular nitric acid, hydronium ion and H(3)O(+):NO(3)(-) ion pairs on the oxide surface are also discussed.

  6. Explosion containment device

    Science.gov (United States)

    Benedick, William B.; Daniel, Charles J.

    1977-01-01

    The disclosure relates to an explosives storage container for absorbing and containing the blast, fragments and detonation products from a possible detonation of a contained explosive. The container comprises a layer of distended material having sufficient thickness to convert a portion of the kinetic energy of the explosion into thermal energy therein. A continuous wall of steel sufficiently thick to absorb most of the remaining kinetic energy by stretching and expanding, thereby reducing the momentum of detonation products and high velocity fragments, surrounds the layer of distended material. A crushable layer surrounds the continuous steel wall and accommodates the stretching and expanding thereof, transmitting a moderate load to the outer enclosure. These layers reduce the forces of the explosion and the momentum of the products thereof to zero. The outer enclosure comprises a continuous pressure wall enclosing all of the layers. In one embodiment, detonation of the contained explosive causes the outer enclosure to expand which indicates to a visual observer that a detonation has occurred.

  7. Activity of alkaline phosphatase adsorbed and grafted on "polydopamine" films.

    Science.gov (United States)

    Ball, Vincent

    2014-09-01

    The oxidation of dopamine in slightly basic solutions and in the presence of oxygen as an oxidant allows for the deposition of dopamine-eumelanin ("polydopamine") films on almost all kinds of materials allowing for an easy secondary functionalization. Molecules carrying nucleophilic groups like thiols and amines can be easily grafted on those films. Herein we show that alkaline phosphatase (ALP), as a model enzyme, adsorbs to "polydopamine" films and part of the adsorbed enzyme is rapidly desorbed in contact with Tris buffer. However a significant part of the enzyme remains irreversibly adsorbed and keeps some enzymatic activity for at least 2 weeks whereas ALP adsorbed on quartz slides is rapidly and quantitatively deactivated. In addition we estimated the Michaelis constant Km of the enzyme irreversibly bound to the "polydopamine" film. The Michaelis constant, and hence the affinity constant between paranitrophenol phosphate and ALP are almost identical between the enzyme bound on the film and the free enzyme in solution. Complementarily, it was found that "polydopamine" films display some phosphatase like catalytic activity.

  8. A real explosion: the requirement of steam explosion pretreatment.

    Science.gov (United States)

    Yu, Zhengdao; Zhang, Bailiang; Yu, Fuqiang; Xu, Guizhuan; Song, Andong

    2012-10-01

    The severity factor is a common term used in steam explosion (SE) pretreatment that describes the combined effects of the temperature and duration of the pretreatment. However, it ignores the duration of the explosion process. This paper describes a new parameter, the explosion power density (EPD), which is independent of the severity factor. Furthermore, we present the adoption of a 5m(3) SE model for a catapult explosion mode, which completes the explosion within 0.0875 s. The explosion duration ratio of this model to a conventional model of the same volume is 1:123. The comparison between the two modes revealed a qualitative change by explosion speed, demonstrating that this real explosion satisfied the two requirements of consistency, and suggested a guiding mechanism for the design of SE devices.

  9. 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.

  10. Direct measurement of adsorbed gas redistribution in metal-organic frameworks.

    Science.gov (United States)

    Chen, Ying-Pin; Liu, Yangyang; Liu, Dahuan; Bosch, Mathieu; Zhou, Hong-Cai

    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.

  11. Mechanism of dialkyl phthalates removal from aqueous solution using γ-cyclodextrin and starch based polyurethane polymer adsorbents.

    Science.gov (United States)

    Okoli, Chukwunonso Peter; Adewuyi, Gregory Olufemi; Zhang, Qian; Diagboya, Paul N; Guo, Qingjun

    2014-12-19

    Phthalate esters have been known as potent endocrine disruptors and carcinogens; and their removal from water have been of considerable concern recently. In the present study, γ-cyclodextrin polyurethane polymer (GPP), γ-cyclodextrin/starch polyurethane copolymer (GSP), and starch polyurethane polymer (SPP) have been synthesized and characterized. Their adsorption efficiencies for the removal of dimethyl phthalate (DMP) and diethyl phthalate (DEP) from aqueous solutions were investigated. The characterization results showed the success of the synthesis. The isotherms were L-type, and both the Langmuir and Freundlich adsorption isotherm gave good fittings to the adsorption data. Adsorption mechanisms suggested that these adsorbents spontaneously adsorb phthalate molecules driven mainly by enthalpy change, and the adsorption process was attributed to multiple adsorbent-adsorbate interactions such as hydrogen bonding, π-π stacking, and pore filling. The results showed that starch and γ-cyclodextrin polyurethane polymer adsorbents have excellent potential as adsorbent materials for the removal of phthalates from the contaminated water.

  12. Explosives Safety Competency Study

    Science.gov (United States)

    2010-07-13

    Munitions Systems Journeyman CDC—AFSC 2W051 Combat Ammunition Planning and Production—AFCOMAC Munitions Systems Craftsman Course—AFSC 2W071 Combat...Ammunition Planning and Production—AFCOMAC Munitions Systems Craftsman Course—AFSC 2W071 Navy Basics of Naval Explosives Hazard Control—AMMO-18 b

  13. Explosions during galaxy formation

    Directory of Open Access Journals (Sweden)

    Hugo Martel

    2001-01-01

    Full Text Available As an idealized model of the e ects of energy release by supernovae during galaxy formation, we consider an explosion at the center of a halo which forms at the intersection of laments in the plane of a cosmological pancake by gravitational instability during pancake collapse. Such halos resemble the virialized objects found in N{body simulations in a CDM universe and, therefore, serve as a convenient, scale{free test{bed model for galaxy formation. ASPH=P3M simulations reveal that such explosions are anisotropic. The energy and metals are channeled into the low density regions, away from the pancake plane. The pancake remains essentially undisturbed, even if the explosion is strong enough to blow away all the gas lo- cated inside the halo at the onset of the explosion and reheat the IGM surrounding the pancake. Infall quickly replenishes this ejected gas and gradually restores the gas fraction as the halo mass continues to grow. Estimates of the collapse epoch and SN energy{release for galaxies of di erent mass in the CDM model can re- late these results to scale{dependent questions of blow{out and blow{away and their implication for early IGM heating and metal enrichment and the creation of dark{matter{dominated dwarf galaxies.

  14. Conventional Weapons Underwater Explosions

    Science.gov (United States)

    1988-12-01

    te that the heat of detonation (the energy available per mass of explosive) is an increasing function of the aluminum content. As shown in Table 2...the heat of detonation of RDX is 6.15 MJ/kg; addition of 30 wt % Al increases this to 10.12 - a factor of 1.64. Fig. 12 indicates a bubble energy

  15. The Information Explosion.

    Science.gov (United States)

    Kuhns, William

    Three facets of the media--events, myths, and sales pitches--constitute the most important lines of force taken by the information bombardment which all of us encounter and are influenced by every day. The focus of this book is on the changes created and hastened by this information explosion of the media bombardment: how we can live with them,…

  16. 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.

  17. Molecule nanoweaver

    Science.gov (United States)

    Gerald, II; Rex E.; Klingler, Robert J.; Rathke, Jerome W.; Diaz, Rocio; Vukovic, Lela

    2009-03-10

    A method, apparatus, and system for constructing uniform macroscopic films with tailored geometric assemblies of molecules on the nanometer scale. The method, apparatus, and system include providing starting molecules of selected character, applying one or more force fields to the molecules to cause them to order and condense with NMR spectra and images being used to monitor progress in creating the desired geometrical assembly and functionality of molecules that comprise the films.

  18. Application of a novel affinity adsorbent for the capture and purification of recombinant factor VIII compounds.

    Science.gov (United States)

    McCue, Justin T; Selvitelli, Keith; Walker, Joshua

    2009-11-06

    Recombinant Factor VIII (FVIII) therapies have been created to provide treatment for Hemophilia A, an inherited bleeding disorder caused by mutation in the FVIII gene. A major challenge in the purification of recombinant FVIII molecules is the development of an affinity chromatography step. Such a step must be highly specific and selective for the FVIII molecule, but also must be designed appropriately to ensure the FVIII molecule can be effectively recovered without resorting to harsh elution conditions which may be harmful to the product. Additionally, it is desirable to have affinity adsorbents designed to be reusable over a large number of column cycles while maintaining consistent purification performance. In this work, we describe the use of VIIISelect, a commercially available affinity adsorbent designed specifically for the purification of FVIII compounds. The VIIISelect adsorbent consists of a 13kDa recombinant protein ligand attached to a cross-linked agarose base matrix. The structure of the recombinant ligand is based upon Camelid-derived single domain antibody fragments. The VIIISelect adsorbent is produced using a process free of animal-derived raw materials, which is a highly desirable attribute for adsorbents used in the purification processes of recombinant protein therapeutics. The VIIISelect adsorbent was used as the initial capture column to purify a FVIII compound directly from clarified cell culture fluid prior to further downstream purification. The purification performance of the VIIISelect was evaluated, which included measurement of the static binding capacity, dynamic binding capacity, product recovery, impurity clearance, and adsorbent reuse. Following laboratory-scale process development, the VIIISelect adsorbent was scaled up and used in the large scale manufacturing of a FVIII compound.

  19. 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

  20. 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.

  1. Theory and simulation of epitaxial rotation. Light particles adsorbed on graphite

    DEFF Research Database (Denmark)

    Vives, E.; Lindgård, P.-A.

    1993-01-01

    We present a theory and Monte Carlo simulations of adsorbed particles on a corrugated substrate. We have focused on the case of rare gases and light molecules, H-2 and D2, adsorbed on graphite. The competition between the particle-particle and particle-substrate interactions gives rise to frustra......We present a theory and Monte Carlo simulations of adsorbed particles on a corrugated substrate. We have focused on the case of rare gases and light molecules, H-2 and D2, adsorbed on graphite. The competition between the particle-particle and particle-substrate interactions gives rise...... to frustration phenomena. From our model predictions for the epitaxial rotation angle of the adsorbed phases are determined. Our results extend and unify previously known descriptions. We have studied as a function of temperature and coverage the phase diagrams, especially the intermediate phases appearing...... between the commensurate and incommensurate phase for the adsorbed systems. From our simulations and our theory, we are, able to understand the gamma phase of D2 as an ordered phase stabilized by disorder. It can be described as a 2q-modulated structure. In agreement with the experiments, we have also...

  2. 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.

  3. Explosive bulk charge

    Energy Technology Data Exchange (ETDEWEB)

    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.

  4. Imaging Detonations of Explosives

    Science.gov (United States)

    2016-04-01

    of a high- pressure helium tank , a dump valve that exhausts the high- pressure gas to the gun breech, and a 25-mm-diameter, unrifled, 4.9-m-long gun...14. ABSTRACT The techniques and instrumentation presented in this report allow for mapping of temperature, pressure , chemical species, and...measurement in the explosive near- to far-field (0–500 charge diameters) of surface temperatures, peak air-shock pressures , some chemical species

  5. Overview of Explosive Initiators

    Science.gov (United States)

    2015-11-01

    Primary Explosives Lead Azide Lead azide came to prominence around the 1920’s, owing largely to its unique blend of performance and...as its basic nature does not encourage lead azide’s tendency UNCLASSIFIED Approved for public release; distribution is unlimited. 5 toward...fig. 4, top). This fuse is usually a long, flexible plastic or rubber tube filled with a pyrotechnic composition such as black powder, allowing

  6. Explosive Turbulent Magnetic Reconnection

    OpenAIRE

    Higashimori, Katsuaki; Yokoi, Nobumitsu; Hoshino, Masahiro

    2013-01-01

    We report simulation results for turbulent magnetic reconnection obtained using a newly developed Reynolds-averaged magnetohydrodynamics model. We find that the initial Harris current sheet develops in three ways, depending on the strength of turbulence: laminar reconnection, turbulent reconnection, and turbulent diffusion. The turbulent reconnection explosively converts the magnetic field energy into both kinetic and thermal energy of plasmas, and generates open fast reconnection jets. This ...

  7. 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.

  8. Structure of adsorbed monolayers. The surface chemical bond

    Energy Technology Data Exchange (ETDEWEB)

    Somorjai, G.A.; Bent, B.E.

    1984-06-01

    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.

  9. 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.

  10. 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.

  11. 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

  12. 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.

  13. 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 the surface electrode. Nonequilibrium Green's function calculations reproduce the trend of the conductance and visualize the current flow through the junction, which is guided through molecule-electrode chemical bonds....

  14. Miscibility and interaction between 1-alkanol and short-chain phosphocholine in the adsorbed film and micelles.

    Science.gov (United States)

    Takajo, Yuichi; Matsuki, Hitoshi; Kaneshina, Shoji; Aratono, Makoto; Yamanaka, Michio

    2007-09-01

    The miscibility and interaction of 1-hexanol (C6OH) and 1-heptanol (C7OH) with 1,2-dihexanoyl-sn-glycero-3-phosphocholine (DHPC) in the adsorbed films and micelles were investigated by measuring the surface tension of aqueous C6OH-DHPC and aqueous C7OH-DHPC solutions. The surface density, the mean molecular area, the composition of the adsorbed film, and the excess Gibbs energy of adsorption g(H,E), were estimated. Further, the critical micelle concentration of the mixtures was determined from the surface tension versus molality curves; the micellar composition was calculated. The miscibility of the 1-alkanols and DHPC molecules in the adsorbed film and micelles was examined using the phase diagram of adsorption (PDA) and that of micellization (PDM). The PDA and the composition dependence of g(H,E) indicated the non-ideal mixing of the 1-alkanols and DHPC molecules due to the attractive interaction between the molecules in the adsorbed film, while the PDM indicated that the 1-alkanol molecules were not incorporated in the micelles within DHPC rich region. The dependence of the mean molecular area of the mixtures on the surface composition suggested that the packing property of the adsorbed film depends on the chain length of 1-alkanol: C6OH expands the DHPC adsorbed film more than C7OH.

  15. 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.

  16. Nanosensors for trace explosive detection

    OpenAIRE

    2008-01-01

    Selective and sensitive detection of explosives is very important in countering terrorist threats. Detecting trace explosives has become a very complex and expensive endeavor because of a number of factors, such as the wide variety of materials that can be used as explosives, the lack of easily detectable signatures, the vast number of avenues by which these weapons can be deployed, and the lack of inexpensive sensors with high sensitivity and selectivity. High sensitivity and selectivity, co...

  17. DC- and RF-GD-OES measurements of adsorbed organic monolayers on copper.

    Science.gov (United States)

    Klemm, Denis; Hoffmann, Volker; Wetzig, Klaus; Eckert, Jürgen

    2009-11-01

    Our direct current (DC)- and radiofrequency glow discharge optical emission spectroscopy (RF-GD-OES) measurements of adsorbed organic monolayers were inspired by the work of Shimizu et al., who presented the first example of depth profile analysis of an adsorbed monolayer by RF-GD-OES in 2004. The great potential of RF-GD-OES for analyses of layers with thicknesses in the subnanometer range was surprising. Shimizu et al. discussed not only the qualitative detection of atoms of the organic monolayer (C, H, N, S), but also the determination of the different orientation of the molecules relative to the surface due to a significant peak sequence. This latter assumption was questioned in the analytical community. We intend to demonstrate the potential of the GD-OES technique for surface analysis in terms of reliability and reproducibility by using an advanced vacuum instrumentation and presputtering with silicon. It will be shown that comparable measurements can be reproduced not only with RF-GD-OES but, above all, also with DC-GD-OES. The experimental steps to adsorb thiourea molecules on a copper substrate are described in detail. Further experiments with other organic molecules, e.g. benzotriazole (BTA) or benzothiazole (BTH), disprove the predicted correlation between the orientation of the molecules relative to the surface and the occurrence of peak separation. Ultimately, a quantification of compounds of the organic monolayer in the case of adsorbed thiourea is achieved.

  18. 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...

  19. Molecular orientation of carboxylic acids adsorbed on graphite from the liquid

    Energy Technology Data Exchange (ETDEWEB)

    Clarke, Stuart M. [Department of Chemistry and BP Institute, Madingley Rise, Cambridge (United Kingdom); Inabe, Akira [Department of Chemistry and Research Center for Molecular Thermodynamics, Graduate School of Science, Osaka Univ., Osaka (Japan); Thomas, Robert K.; Fish, Joe [Physical and Theoretical Chemistry Laboratory, Oxford (United Kingdom)

    2001-03-01

    We present incoherent elastic neutron scattering and calorimetry data from simple monocarboxylic acids, C9, C14 and C16, adsorbed from their liquids to the graphite surface which indicate the formation of solid monolayers with molecules which are predominantly upright. (author)

  20. 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

    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...

  1. Theoretical and experimental study of the vibrational excitations in ethane monolayers adsorbed on graphite (0001) surfaces

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Taub, H.

    1987-01-01

    The collective vibrational excitations of two different crystalline monolayer phases of ethane (C2H6) adsorbed on the graphite (0001) surface have been investigated theoretically and experimentally. The monolayer phases studied are the commensurate 7/8 ×4 structure in which the ethane molecules lie...

  2. Explosive turbulent magnetic reconnection.

    Science.gov (United States)

    Higashimori, K; Yokoi, N; Hoshino, M

    2013-06-21

    We report simulation results for turbulent magnetic reconnection obtained using a newly developed Reynolds-averaged magnetohydrodynamics model. We find that the initial Harris current sheet develops in three ways, depending on the strength of turbulence: laminar reconnection, turbulent reconnection, and turbulent diffusion. The turbulent reconnection explosively converts the magnetic field energy into both kinetic and thermal energy of plasmas, and generates open fast reconnection jets. This fast turbulent reconnection is achieved by the localization of turbulent diffusion. Additionally, localized structure forms through the interaction of the mean field and turbulence.

  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. 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.

  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. Density-functional investigation of the geometric and electronic structure of ethylene oxide adsorbed on Si(100)

    Science.gov (United States)

    Wang, Lu; Li, Qing-Fang; Yang, Cui-Hong; Wei, Yue-Ling; Zhu, Xing-Feng; Rao, Wei-Feng

    2016-05-01

    The geometric and electronic structures of the ethylene oxide (EO) molecule adsorbed on Si(100)-(2 × 1) surface were investigated by using the density-functional theory calculations. All possible adsorbed structures were considered and it was found that only four adsorption structures are stable. The calculations of the formation energy revealed the most stable conformation and demonstrated that the nature of Si-O bond significantly affects the stability of adsorption systems. The analysis of corresponding electronic structures showed that two adsorbed structures are still semiconductor compounds but the other two are not. In particular, the EO after adsorbing was found to be connected via a ring-opening reaction where the molecule forms a five-membered ring together with the surface of dimer silicon atoms, and the produced five-membered ring is almost perpendicular to the silicon surface.

  7. Laser machining of explosives

    Science.gov (United States)

    Perry, Michael D.; Stuart, Brent C.; Banks, Paul S.; Myers, Booth R.; Sefcik, Joseph A.

    2000-01-01

    The invention consists of a method for machining (cutting, drilling, sculpting) of explosives (e.g., TNT, TATB, PETN, RDX, etc.). By using pulses of a duration in the range of 5 femtoseconds to 50 picoseconds, extremely precise and rapid machining can be achieved with essentially no heat or shock affected zone. In this method, material is removed by a nonthermal mechanism. A combination of multiphoton and collisional ionization creates a critical density plasma in a time scale much shorter than electron kinetic energy is transferred to the lattice. The resulting plasma is far from thermal equilibrium. The material is in essence converted from its initial solid-state directly into a fully ionized plasma on a time scale too short for thermal equilibrium to be established with the lattice. As a result, there is negligible heat conduction beyond the region removed resulting in negligible thermal stress or shock to the material beyond a few microns from the laser machined surface. Hydrodynamic expansion of the plasma eliminates the need for any ancillary techniques to remove material and produces extremely high quality machined surfaces. There is no detonation or deflagration of the explosive in the process and the material which is removed is rendered inert.

  8. 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

  9. 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.

  10. Adsorption mechanism of water molecule on goethite (010) surface

    Science.gov (United States)

    Xiu, Fangyuan; Zhou, Long; Xia, Shuwei; Yu, Liangmin

    2016-12-01

    Goethite widely exists among ocean sediments; it plays an important role in fixing heavy metals and adsorbing organic contaminants. So the understanding of the adsorbing process of water molecule on its surface will be very helpful to further reveal such environmental friendly processes. The configuration, electronic properties and interaction energy of water molecules adsorbed on pnma goethite (010) surface were investigated in detail by using density functional theory on 6-31G (d,p) basis set and projector- augment wave (PAW) method. The mechanism of the interaction between goethite surface and H2O was proposed. Despite the differences in total energy, there are four possible types of water molecule adsorption configurations on goethite (010) surface (Aa, Ab, Ba, Bb), forming coordination bond with surface Fe atom. Results of theoretical modeling indicate that the dissociation process of adsorbed water is an endothermic reaction with high activation energy. The dissociation of adsorbed water molecule is a proton transportation process between water's O atoms and surface. PDOS results indicate that the bonding between H2O and (010) surface is due to the overlapping of water's 2p orbitals and Fe's 3d orbitals. These results clarify the mechanism on how adsorbed water is dissociated on the surface of goethite and potentially provide useful information of the surface chemistry of goethite.

  11. Theoretical Study of Photoabsorption Spectra near Si 2p Edges of Silanes: to Determine Orientations of Adsorbed Silanes

    Institute of Scientific and Technical Information of China (English)

    ZHANC Wei-Hua; LI Jia-Ming

    2007-01-01

    In the frame work of quantum defect theory, photoabsorption spectra near Si 2p edges of silane have been studied.When silanes are adsorbed on a physical surface and excited by polarized x-ray photons, relative intensities of the spectra will be different from that of free molecules. Such features can be used to determine orientations of adsorbed silanes based on selection rules.

  12. Active Water Explosion Suppression System

    Science.gov (United States)

    2002-06-01

    efficient in eliminating the heat of detonation , thereby eliminating the heat of combustion and the associated burning of explosive by-products in the...efficiency in eliminating the heat of detonation . In any case, the net effect of the water absorbing the detonation energy of the explosive is a major

  13. Activity of catalase adsorbed to carbon nanotubes: effects of carbon nanotube surface properties.

    Science.gov (United States)

    Zhang, Chengdong; Luo, Shuiming; Chen, Wei

    2013-09-15

    Nanomaterials have been studied widely as the supporting materials for enzyme immobilization. However, the interactions between enzymes and carbon nanotubes (CNT) with different morphologies and surface functionalities may vary, hence influencing activities of the immobilized enzyme. To date how the adsorption mechanisms affect the activities of immobilized enzyme is not well understood. In this study the adsorption of catalase (CAT) on pristine single-walled carbon nanotubes (SWNT), oxidized single-walled carbon nanotubes (O-SWNT), and multi-walled carbon nanotubes (MWNT) was investigated. The adsorbed enzyme activities decreased in the order of O-SWNT>SWNT>MWNT. Fourier transforms infrared spectroscopy (FTIR) and circular dichrois (CD) analyses reveal more significant loss of α-helix and β-sheet of MWNT-adsorbed than SWNT-adsorbed CAT. The difference in enzyme activities between MWNT-adsorbed and SWNT-adsorbed CAT indicates that the curvature of surface plays an important role in the activity of immobilized enzyme. Interestingly, an increase of β-sheet content was observed for CAT adsorbed to O-SWNT. This is likely because as opposed to SWNT and MWNT, O-SWNT binds CAT largely via hydrogen bonding and such interaction allows the CAT molecule to maintain the rigidity of enzyme structure and thus the biological function.

  14. The influence of pH on the structure of adenine monolayers adsorbed at Au(110)/electrolyte interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Bowfield, A.; Smith, C.I.; Mansley, C.P.; Weightman, P. [Department of Physics, Oliver Lodge Laboratory, University of Liverpool, L69 7ZE (United Kingdom)

    2010-08-15

    The pH of the solution is shown to significantly effect the reflection anisotropy spectroscopy (RAS) profiles of adenine adsorbed at Au(110)/electrolyte interfaces. At pH 12.8 the net adsorption is very weak due the formation of negative adenine ions in solution. The sensitivity of the RAS profiles to the pH of the solution is probably due to a change in the geometry of the adsorbed molecules caused by a disruption of the base stacking configuration that is adopted when adenine is adsorbed from solutions at pH 7.1. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  15. The Scaled Thermal Explosion Experiment

    Energy Technology Data Exchange (ETDEWEB)

    Wardell, J F; Maienschein, J L

    2002-07-05

    We have developed the Scaled Thermal Explosion Experiment (STEX) to provide a database of reaction violence from thermal explosion for explosives of interest. Such data are needed to develop, calibrate, and validate predictive capability for thermal explosions using simulation computer codes. A cylinder of explosive 25, 50 or 100 mm in diameter, is confined in a steel cylinder with heavy end caps, and heated under controlled conditions until reaction. Reaction violence is quantified through non-contact micropower impulse radar measurements of the cylinder wall velocity and by strain gauge data at reaction onset. Here we describe the test concept, design and diagnostic recording, and report results with HMX- and RDX-based energetic materials.

  16. The interaction of explosively generated plasma with explosives

    Science.gov (United States)

    Tasker, Douglas G.; Whitley, Von H.; Johnson, Carl E.

    2017-01-01

    It has been shown that the temperature of explosively generated plasma (EGP) is of the order of 1 eV and plasma ejecta can be focused to achieve velocities as high as 25 km/s. Proof-of-principle tests were performed to determine if EGP could be used for explosive ordnance demolition and other applications. The goals were: to benignly disable ordnance containing relatively sensitive high performance explosives (PBX-9501); and to investigate the possibility of interrupting an ongoing detonation in a powerful high explosive (again PBX-9501) with EGP. Experiments were performed to establish the optimum sizes of plasma generators for the benign deactivation of high explosives, i.e., the destruction of the ordnance without initiating a detonation or comparable violent event. These experiments were followed by attempts to interrupt an ongoing detonation by the benign disruption of the unreacted explosive in its path. The results were encouraging. First, it was demonstrated that high explosives could be destroyed without the initiation of a detonation or high order reaction. Second, ongoing detonations were successfully interrupted with EGP. [LA-UR-15-25350

  17. Kondo effect in molecules with strong correlations

    Energy Technology Data Exchange (ETDEWEB)

    Kuzmenko, Tetyana [Department of Physics, Ben-Gurion University, P.O. Box 653, Beer-Sheva 84105 (Israel)]. E-mail: tetyana@bgumail.bgu.ac.il; Kikoin, Konstantin [Department of Physics, Ben-Gurion University, P.O. Box 653, Beer-Sheva 84105 (Israel); Avishai, Yshai [Department of Physics, Ben-Gurion University, P.O. Box 653, Beer-Sheva 84105 (Israel)

    2005-04-30

    A theory of Kondo tunneling through molecules adsorbed on metallic substrate is constructed and the underlying physics is exposed. It is shown that in the case of weak chemisorption the sandwich-type molecules manifest a novel type of Kondo effect that has not been observed in magnetically doped bulk metals. The exchange Hamiltonian of these molecules unveils unusual dynamical SO(n) symmetries instead of conventional SU(2) symmetry. These symmetries can be experimentally realized and the specific value of n can be controlled by gate voltage.

  18. Chitin Adsorbents for Toxic Metals: A Review

    Directory of Open Access Journals (Sweden)

    Ioannis Anastopoulos

    2017-01-01

    Full Text Available Wastewater treatment is still a critical issue all over the world. Among examined methods for the decontamination of wastewaters, adsorption is a promising, cheap, environmentally friendly and efficient procedure. There are various types of adsorbents that have been used to remove different pollutants such as agricultural waste, compost, nanomaterials, algae, etc., Chitin (poly-β-(1,4-N-acetyl-d-glucosamine is the second most abundant natural biopolymer and it has attracted scientific attention as an inexpensive adsorbent for toxic metals. This review article provides information about the use of chitin as an adsorbent. A list of chitin adsorbents with maximum adsorption capacity and the best isotherm and kinetic fitting models are provided. Moreover, thermodynamic studies, regeneration studies, the mechanism of adsorption and the experimental conditions are also discussed in depth.

  19. IR investigations of surfaces and adsorbates

    CERN Document Server

    Gwyn, W

    2001-01-01

    Synchrotron infrared reflection-absorption measurements on single crystal metal surfaces with adsorbates have led to the determination of many key parameters related to the bonding vibrational modes and the dynamics of adsorbates. In particular, energy couplings between electrons and adsorbate motion have been shown to be a dominant mechanism on metal surfaces. Excellent agreement has been obtained with calculations for many of the observations, and the synergy between theory and experiment has led to a deeper understanding of the roles of electrons and phonons in determining the properties of interfaces and their roles in phenomena as diverse as friction, lubrication, catalysis and adhesion. Nonetheless, as the experiments are pushed harder, to describe such effects as co-adsorbed systems, disagreements continue to challenge the theory and our comprehension also is still evolving.

  20. Explosion risks from nanomaterials

    Science.gov (United States)

    Bouillard, Jacques; Vignes, Alexis; Dufaud, Olivier; Perrin, Laurent; Thomas, Dominique

    2009-05-01

    Emerging nanomanufactured products are being incorporated in a variety of consumer products ranging from closer body contact products (i.e. cosmetics, sunscreens, toothpastes, pharmaceuticals, clothing) to more remote body-contact products (electronics, plastics, tires, automotive and aeronautical), hence posing potential health and environmental risks. The new field of nanosafety has emerged and needs to be explored now rather than after problems becomes so ubiquitous and difficult to treat that their trend become irreversible. Such endeavour necessitates a transdisciplinary approach. A commonly forgotten and/or misunderstood risk is that of explosion/detonation of nanopowders, due to their high specific active surface areas. Such risk is emphasized and illustrated with the present development of an appropriate risk analysis. For this particular risk, a review of characterization methods and their limitations with regard to nanopowders is presented and illustrated for a few organic and metallic nanopowders.

  1. 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.

  2. Molecular structure and Equilibrium forces of bovine submaxillary mucin adsorbed at a solid-liquid interface

    DEFF Research Database (Denmark)

    Zappone, Bruno; Patil, Navinkumar J.; Madsen, Jan Busk;

    2015-01-01

    By combining dynamic light scattering, circular dichroism spectroscopy, atomic force microscopy, and surface force apparatus, the conformation of bovine submaxillary mucin in dilute solution and nanomechanical properties of mucin layers adsorbed on mica have been investigated. The samples were...... prepared by additional chromatographic purification of commercially available products. The mucin molecule was found to have a z-average hydrodynamic diameter of ca. 35 nm in phosphate buffered solution, without any particular secondary or tertiary structure. The contour length of the mucin is larger than......, yet of the same order of magnitude as the diameter, indicating that the molecule can be modeled as a relatively rigid polymeric chain due to the large persistence length of the central glycosylated domain. Mucin molecules adsorbed abundantly onto mica from saline buffer, generating polymer-like, long...

  3. 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.

  4. Mesoporous Silica: A Suitable Adsorbent for Amines

    Directory of Open Access Journals (Sweden)

    Abdollahzadeh-Ghom Sara

    2009-01-01

    Full Text Available Abstract Mesoporous silica with KIT-6 structure was investigated as a preconcentrating material in chromatographic systems for ammonia and trimethylamine. Its adsorption capacity was compared to that of existing commercial materials, showing its increased adsorption power. In addition, KIT-6 mesoporous silica efficiently adsorbs both gases, while none of the employed commercial adsorbents did. This means that KIT-6 Mesoporous silica may be a good choice for integrated chromatography/gas sensing micro-devices.

  5. 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.

  6. 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.

  7. Direct imaging of explosives

    Energy Technology Data Exchange (ETDEWEB)

    Knapp, E.A.; Moler, R.B.; Saunders, A.W.; Trower, W.P. E-mail: trower@naxs.net

    2000-11-15

    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, {approx}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.

  8. Direct imaging of explosives.

    Science.gov (United States)

    Knapp, E A; Moler, R B; Saunders, A W; Trower, W P

    2000-01-01

    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, approximately 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 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.

  9. Adsorption and film growth of BTA on clean and oxygen adsorbed Cu(110) surfaces

    Science.gov (United States)

    Cho, Kyehyun; Kishimoto, J.; Hashizume, T.; Pickering, H. W.; Sakurai, T.

    1995-03-01

    Benzotriazole (BTA) adsorption on clean Cu(110) and oxygen reconstructed Cu(110)-2 × 1 and c(6 × 2) surfaces has been investigated by scanning tunneling microscopy (STM). The STM images show that BTA forms the c(4 × 2) commensurate phase on the clean Cu(110)-1 × 1 surface. On the other hand, STM images of BTA adsorbed on the oxygen-induced Cu(110)-2 × 1 surface show a fully disordered structure. From a kinetic point of view, BTA molecules should adsorb preferentially on the oxygen-induced Cu(110)-2 × 1 added row compared to the clean Cu(110) surface.

  10. Shock desensitizing of solid explosive

    Energy Technology Data Exchange (ETDEWEB)

    Davis, William C [Los Alamos National Laboratory

    2010-01-01

    Solid explosive can be desensitized by a shock wave too weak to initiate it promptly, and desensitized explosive does not react although its chemical composition is almost unchanged. A strong second shock does not cause reaction until it overtakes the first shock. The first shock, if it is strong enough, accelerates very slowly at first, and then more rapidly as detonation approaches. These facts suggest that there are two competing reactions. One is the usual explosive goes to products with the release of energy, and the other is explosive goes to dead explosive with no chemical change and no energy release. The first reaction rate is very sensitive to the local state, and the second is only weakly so. At low pressure very little energy is released and the change to dead explosive dominates. At high pressure, quite the other way, most of the explosive goes to products. Numerous experiments in both the initiation and the full detonation regimes are discussed and compared in testing these ideas.

  11. Density functional study of adsorptions of CO2, NO2 and SO2 molecules on Zn(0002) surfaces

    Science.gov (United States)

    Nugraha; Saputro, A. G.; Agusta, M. K.; Yuliarto, B.; Dipojono, H. K.; Maezono, R.

    2016-08-01

    We report on a theoretical study of adsorptions of CO2, NO2 and SO2 molecules on ZnO(0002) surfaces using density functional theory-based (DFT-based) calculations. These adsorptions are done on perfect and defective ZnO(0002) surfaces. We find that all of these molecules are chemically adsorbed on the perfect ZnO(0002) surface. In the presence of Zn vacancy, we find that the surface is only active toward SO2 molecule. On the hydroxylated ZnO(0002) surfaces, CO2 and SO2 molecules can react with the preadsorbed OH molecule to form various adsorbates such as: carboxyl (COOH), bicarbonate (CO3H), sulfonyl hydroxide (SO3H), SO3 and water. However, NO2 molecule cannot react with the pre-adsorbed OH molecule and only physically adsorbed on the surface.

  12. 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.

  13. 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, Audrey Noreen [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2006-01-01

    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 (~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.

  14. Adsorption and oxidation of formaldehyde on a polycrystalline Pt film electrode: An in situ IR spectroscopy search for adsorbed reaction intermediates.

    Science.gov (United States)

    Jusys, Zenonas; Behm, R Jürgen

    2014-01-01

    As part of a mechanistic study of the electrooxidation of C1 molecules we have systematically investigated the dissociative adsorption/oxidation of formaldehyde on a polycrystalline Pt film electrode under experimental conditions optimizing the chance for detecting weakly adsorbed reaction intermediates. Employing in situ IR spectroscopy in an attenuated total reflection configuration (ATR-FTIRS) with p-polarized IR radiation to further improve the signal-to-noise ratio, and using low reaction temperatures (3 °C) and deuterium substitution to slow down the reaction kinetics and to stabilize weakly adsorbed reaction intermediates, we could detect an IR absorption band at 1660 cm(-1) characteristic for adsorbed formyl intermediates. This assignment is supported by an isotope shift in wave number. Effects of temperature, potential and deuterium substitution on the formation and disappearance of different adsorbed species (COad, adsorbed formate, adsorbed formyl), are monitored and quantified. Consequences on the mechanism for dissociative adsorption and oxidation of formaldehyde are discussed.

  15. 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 c......! their manipulating processes can be much more complex in comparison with atoms and small molecules. Such information can shed light on the involved mechanisms on a molecular seals. (C) 2001 Published by Elsevier Science B.V....

  16. Active explosion barrier performance against methane and coal dust explosions

    Institute of Scientific and Technical Information of China (English)

    J J L du Plessis

    2015-01-01

    Preventing the propagation of methane or coal dust explosions through the use of active explosion-suppression systems remains one of the most underutilised explosion controls in underground coal mines. As part of the effort to develop better technologies to safeguard mines, the use of active barrier systems was investigated at Kloppersbos in South Africa. The system is designed to meet the requirements of the European Standard (EN 14591-4 2007) as well as the Mine Safety Standardisation in the Ministry of Coal Industry, Coal Industrial l Standard of the Peoples Republic of China (MT 694-1997). From the tests conducted, it can be concluded that the ExploSpot System was successful in stopping flame propagation for both methane and methane and coal dust hybrid explosions when ammonium phosphate powder was used as the suppression material. The use of this barrier will provide coal mine management with an additional explosion control close to the point of ignition and may find application within longwall faces further protecting mines against the risk of an explosion propagating throughout a mine.

  17. Very Sensitive Optical System with the Concentration and Decomposition Unit for Explosive Trace Detection

    Directory of Open Access Journals (Sweden)

    Zakrzewska Beata

    2015-03-01

    Full Text Available The vapour pressure of most explosives is very low. Therefore, the explosive trace detection is very difficult. To overcome the problem, concentration units can be applied. At the Institute of Optoelectronics MUT, an explosive vapour concentration and decomposition unit to operate with an optoelectronic sensor of nitrogen dioxide has been developed. This unit provides an adsorption of explosive vapours from the analysed air and then their thermal decomposition. The thermal decomposition is mainly a chemical reaction, which consists in breaking up compounds into two or more simple compounds or elements. During the heating process most explosive particles, based on nitro aromatics and alkyl nitrate, release NO2 molecules and other products of pyrolysis. In this paper, the most common methods for the NO2 detection were presented. Also, an application of the concentration and decomposition unit in the NO2 optoelectronic sensor has been discussed.

  18. Adsorbent Selection by Functional Group Interaction Screening for Peptide Recovery

    NARCIS (Netherlands)

    Wijntje, Renze; Bosch, Hans; Haan, de Andre B.; Bussman, Paul

    2005-01-01

    In order to selectively adsorb small peptides from complex aqueous feeds, selective adsorbents are required. The goal is to first find adsorbents with capacity for triglycine, as triglycine contains all groups common to small peptides. Selectivity studies will follow. Adsorbent selection was based o

  19. [Causation, prevention and treatment of dust explosion].

    Science.gov (United States)

    Dong, Maolong; Jia, Wenbin; Wang, Hongtao; Han, Fei; Li, Xiao-Qiang; Hu, Dahai

    2014-10-01

    With the development of industrial technology, dust explosion accidents have increased, causing serious losses of people's lives and property. With the development of economy, we should lay further emphasis on causation, prevention, and treatment of dust explosion. This article summarizes the background, mechanism, prevention, and treatment of dust explosion, which may provide some professional knowledge and reference for the treatment of dust explosion.

  20. Nanopatterning of adsorbed 3-aminepropyltriethyoxysilane film by an atomic force microscopy tip

    Science.gov (United States)

    Wang, L.; Sun, Y.; Li, Z.

    2010-11-01

    In this work, we demonstrated a simple route to pattern nanostructures on the 3-aminopropyltriethoxysilane (APTES) film adsorbed on mica using nanolithography technology. Various nanopatterns (linear, foursquare and triangular) could be achieved by controlling and designing the scanning direction of AFM tip. Also, it was found that the adsorbed APTES film could be induced to rearrange into a bilayer structure. The parameters for the formation of nanostructures were investigated by contact mode atomic force microscopy (AFM). The results indicated that the height of the nanopatterns built on the adsorbed film increased with the decrease of the depth of a tip pushed in. The driving force for the formation of nanopatterns is the combination of the capillarity and inducement action of a tip to APTES molecules. The results presented in this work will improve our understanding to the formation process of short-chain alkoxysilane molecular bilayer and multilayer on mica in a position-selective way.

  1. 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)

  2. Detonation probabilities of high explosives

    Energy Technology Data Exchange (ETDEWEB)

    Eisenhawer, S.W.; Bott, T.F.; Bement, T.R.

    1995-07-01

    The probability of a high explosive violent reaction (HEVR) following various events is an extremely important aspect of estimating accident-sequence frequency for nuclear weapons dismantlement. In this paper, we describe the development of response curves for insults to PBX 9404, a conventional high-performance explosive used in US weapons. The insults during dismantlement include drops of high explosive (HE), strikes of tools and components on HE, and abrasion of the explosive. In the case of drops, we combine available test data on HEVRs and the results of flooring certification tests to estimate the HEVR probability. For other insults, it was necessary to use expert opinion. We describe the expert solicitation process and the methods used to consolidate the responses. The HEVR probabilities obtained from both approaches are compared.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. Numerical simulation of gas explosions

    Energy Technology Data Exchange (ETDEWEB)

    Van den Berg, A.C.; Van Wingerden, J.M.; Verhagen, T.L.

    1989-08-01

    Recent developments in numerical fluid dynamics and computer technology enable detailed simulation of gas explosions. Prins Maurits Laboratory TNO of the Netherlands Organization for Applied Scientific Research developed the necessary software. This software is a useful tool to develop and evaluate explosion safe installations. One of the possible applications is the design of save offshore rigs. (f.i. to prevent Piper Alpha disasters). The two-dimensional blast model is described and an example is given. 4 figs., 6 refs.

  8. Intraperitoneal explosion following gastric perforation.

    Science.gov (United States)

    Mansfield, Scott K; Borrowdale, Roderick

    2014-04-01

    The object of this study is to report a rare case of explosion during laparotomy where diathermy ignited intraperitoneal gas from a spontaneous stomach perforation. Fortunately, the patient survived but the surgeon experienced a finger burn. A literature review demonstrates other examples of intraoperative explosion where gastrointestinal gases were the fuel source. Lessons learned from these cases provide recommendations to prevent this potentially lethal event from occurring.

  9. Retention of 2,4,6-trinitrotoluene and heavy metals from industrial waste water by using the low cost adsorbent pine bark in a batch experiment.

    Science.gov (United States)

    Nehrenheim, E; Odlare, M; Allard, B

    2011-01-01

    Pine bark is a low cost sorbent originating from the forest industry. In recent years, it has been found to show promise as an adsorbent for metals and organic substances in contaminated water, especially landfill leachates and storm water. This study aims to investigate if pine bark can replace commercial adsorbents such as active carbon. An industrial effluent, collected from a treatment plant of a demilitarization factory, was diluted to form concentration ranges of contaminants and shaken with pine bark for 24 hours. Metals (e.g. Pb, Zn, Cd, As and Ni) and explosives, e.g., 2,4,6-trinitrotoluene (TNT), were analysed before and after treatment. The aim of the experiment was twofold; firstly, it was to investigate whether metals are efficiently removed in the presence of explosives and secondly, if adsorption of explosive substances to pine bark was possible. Langmuir and Freundlich isotherms were used to describe the adsorption process where this was possible. It was found that metal uptake was possible in the presence of TNT and other explosive contaminants. The uptake of TNT was satisfactory with up to 80% of the TNT adsorbed by pine bark.

  10. Heterogeneous radiolysis of HCN adsorbed on a solid surface

    Energy Technology Data Exchange (ETDEWEB)

    Colin-Garcia, M.; Ortega-Gutierrez, F. [Instituto de Geologia, Universidad Nacional Autonoma de Mexico, Ciudad Universitaria, 04510 Mexico D.F. (Mexico); Ramos-Bernal, S. [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, Ciudad Universitaria, 04510 Mexico D.F. (Mexico); Negron-Mendoza, A., E-mail: negron@nucleares.unam.m [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, Ciudad Universitaria, 04510 Mexico D.F. (Mexico)

    2010-07-21

    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 (CO{sub 2}, NH{sub 4}, 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.

  11. Membrane adsorbers as purification tools for monoclonal antibody purification.

    Science.gov (United States)

    Boi, Cristiana

    2007-03-15

    Downstream purification processes for monoclonal antibody production typically involve multiple steps; some of them are conventionally performed by bead-based column chromatography. Affinity chromatography with Protein A is the most selective method for protein purification and is conventionally used for the initial capturing step to facilitate rapid volume reduction as well as separation of the antibody. However, conventional affinity chromatography has some limitations that are inherent with the method, it exhibits slow intraparticle diffusion and high pressure drop within the column. Membrane-based separation processes can be used in order to overcome these mass transfer limitations. The ligand is immobilized in the membrane pores and the convective flow brings the solute molecules very close to the ligand and hence minimizes the diffusional limitations associated with the beads. Nonetheless, the adoption of this technology has been slow because membrane chromatography has been limited by a lower binding capacity than that of conventional columns, even though the high flux advantages provided by membrane adsorbers would lead to higher productivity. This review considers the use of membrane adsorbers as an alternative technology for capture and polishing steps for the purification of monoclonal antibodies. Promising industrial applications as well as new trends in research will be addressed.

  12. Adsorbent catalytic nanoparticles and methods of using the same

    Energy Technology Data Exchange (ETDEWEB)

    Slowing, Igor Ivan; Kandel, Kapil

    2017-01-31

    The present invention provides an adsorbent catalytic nanoparticle including a mesoporous silica nanoparticle having at least one adsorbent functional group bound thereto. The adsorbent catalytic nanoparticle also includes at least one catalytic material. In various embodiments, the present invention provides methods of using and making the adsorbent catalytic nanoparticles. In some examples, the adsorbent catalytic nanoparticles can be used to selectively remove fatty acids from feedstocks for biodiesel, and to hydrotreat the separated fatty acids.

  13. THERMODYNAMIC STUDY OF ADSORPTION OF PHENOLIC COMPOUNDS FROM AQUEOUS SOLUTION BY A WATER-COMPATIBLE HYPERCROSSLINKED POLYMERIC ADSORBENT

    Institute of Scientific and Technical Information of China (English)

    Ai-min Li; Hai-suo Wu; Quan-xing Zhang; Gen-cheng Zhang; Chao Long; Zheng-hao Fei; Fu-qiang Liu; Jin-long Chen

    2004-01-01

    Equilibrium data for the adsorption of phenolic compounds, i.e., phenol, p-cresol, p-chlorophenol and pnitrophenol from aqueous solutions by a water-compatible hypercrosslinked polymeric adsorbent (NJ-8) within temperature range of 283-323 K were obtained and correlated with a Freundlich-type of isotherm equation, so that equilibrium constants KF and n were obtained. The capacities of equilibrium adsorption for all the four phenolic compounds on the NJ-8 from aqueous solutions are around 2 times as high as those of Amberlite XAD-4, which may be attributed to the unusual micropore structure and the partial polarity on the network. The values of the enthalpy (always negative) are indicative of an exothermic process, which manifests the adsorption of all the four phenolic compounds on the two polymeric adsorbents to be a process of physical adsorption. The negative values of free energy change show that the solute is more concentrated on the adsorbent than in the bulk solution. The absolute free energy values of adsorption for NJ-8 are always higher than those for Amberlite XAD-4, which indicates that phenolic compounds are preferentially adsorbed on NJ-8. The negative values of the adsorption entropy are consistent with the restricted mobilities of adsorbed molecules of phenolic compounds as compared with the molecules in solution. The adsorption entropy values of phenolic compounds for NJ-8 are lower than those for Amberlite XAD-4, which means the micropores of NJ-8 require more orderly arranged adsorbate.

  14. Impact of temperature and electrical potentials on the stability and structure of collagen adsorbed on the gold electrode

    Science.gov (United States)

    Meiners, Frank; Ahlers, Michael; Brand, Izabella; Wittstock, Gunther

    2015-01-01

    The morphology and structure of collagen type I adsorbed on gold electrodes were studied as a function of electrode potential and temperature by means of capacitance measurements, polarization modulation infrared reflection-absorption spectroscopy and scanning force microscopy at temperatures of 37 °C, 43 °C and 50 °C. The selected temperatures corresponded to the normal body temperature, temperature of denaturation of collagen molecules and denaturation of collagen fibrils, respectively. Independently of the solution temperature, collagen was adsorbed on gold electrodes in the potential range - 0.7 V collagen molecules made a direct contact to the gold surface and water was present in the film. Protein molecules were oriented preferentially with their long axis towards the gold surface. Collagen molecules in the adsorbed state preserved their native triple helical structure even at temperatures corresponding to collagen denaturation in aqueous solutions. Application of E collagen molecules. A temperature increase to 50 °C leads to a distortion of the collagen film. The processes of aggregation and fibrilization were preferred over thermal denaturation for collagen adsorbed on the electrode surface and exposed to changing potentials.

  15. 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.

  16. Dynamics of monolayers adsorbed at the solid-liquid interface

    Energy Technology Data Exchange (ETDEWEB)

    Clarke, Stuart M. [BP Institute, Department of Chemistry, Univ. of Cambridge (United Kingdom); Inaba, Akira [Department of Chemistry, Osaka Univ., Osaka (Japan); Arnold, Thomas [Physical and Theoretical Chemistry Laboratory, Univ. of Oxford (United Kingdom); Thomas, Robert K.; Castro, Miguel A. [Instituto de Ciencia de Materiale de Sevilla, Avda. Americo Vespucio (Spain)

    2001-03-01

    Recently we have demonstrated, using a variety of techniques including calorimetry and neutron diffraction, the existence of translationally ordered two-dimensional phases of short chain n-alkanes (CnH2n+2) on the surface of graphite. Dodecane (n=12) is unusual in that it is found from diffraction experiments to adopt a structure with parallel molecules, similar to that seen for the odd alkanes, and exhibits a monolayer phase transition at 281 K, before the layer melts at 286 K. This additional transition is reminiscent of the rotator phase transitions seen in the longer bulk alkanes. In this work we present elastic incoherent neutron scattering (EISF) data which probe the dynamics of the monolayer and clearly demonstrate that the adsorbed layer is indeed far from static but has a high degree of rotational mobility. (author)

  17. 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.

  18. 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.

  19. Removal of antibiotics from water using sewage sludge- and waste oil sludge-derived adsorbents.

    Science.gov (United States)

    Ding, Rui; Zhang, Pengfei; Seredych, Mykola; Bandosz, Teresa J

    2012-09-01

    Sewage sludge- and waste oil sludge-derived materials were tested as adsorbents of pharmaceuticals from diluted water solutions. Simultaneous retention of eleven antibiotics plus two anticonvulsants was examined via batch adsorption experiments. Virgin and exhausted adsorbents were examined via thermal and FTIR analyses to elucidate adsorption mechanisms. Maximum adsorption capacities for the 6 materials tested ranged from 80 to 300 mg/g, comparable to the adsorption capacities of antibiotics on various activated carbons (200-400 mg/g) reported in the literature. The performance was linked to surface reactivity, polarity and porosity. A large volume of pores similar in size to the adsorbate molecules with hydrophobic carbon-based origin of pore walls was indicated as an important factor promoting the separation process. Moreover, the polar surface of an inorganic phase in the adsorbents attracted the functional groups of target molecules. The presence of reactive alkali metals promoted reaction with acidic groups, formation of salts and their precipitation in the pore system.

  20. PROPERTIES AND THERMODYNAMICS OF ADSORPTION OF BENZOIC ACID ONTO XAD-4 AND A WATER-COMPATIBLE HYPERCROSSLINKED ADSORBENT

    Institute of Scientific and Technical Information of China (English)

    Fu-qiang Liu; Jin-long Chen; Ai-min Li; Zheng-hao Fei; Zhao-lian Zhu; Quan-xing Zhang

    2003-01-01

    The adsorption behavior of benzoic acid onto a water-compatible hypercrosslinked polymeric adsorbent NJ-8 was compared with that onto macroporous Amberlite XAD-4. This paper focuses on the static equilibrium adsorption behaviors,the adsorption thermodynamics and the column dynamic adsorption profiles. Five isotherm models are used to fit the results.This shows that the Freundlich equation can give a perfect fit. The specific surface area of NJ-8 is about as high as that of Amberlite XAD-4, but the adsorbing capacity for benzoic acid on NJ-8 is about 14.9%-64.8% higher than that on Amberlite XAD-4, which is attributed to its microporous mechanism and partial polarity. The negative values of the adsorption enthalpy are indicative of an exothermic process. Both enthalpy and free energy changes of adsorption manifest a physical sorption process. The negative values of the adsorption entropy indicate that adsorption is well consistent with the restricted mobilities and the configurations of the adsorbed molecules on the surface of the studied adsorbents with superficial heterogeneity. Both adsorbents were used in mini-column experiments to demonstrate the higher breakthrough adsorbing capacity of the hypercrosslinked polymeric adsorbent NJ-8 to benzoic acid, as compared with that of Amberlite XAD-4.

  1. Molecular Outflows: Explosive versus Protostellar

    Science.gov (United States)

    Zapata, Luis A.; Schmid-Burgk, Johannes; Rodríguez, Luis F.; Palau, Aina; Loinard, Laurent

    2017-02-01

    With the recent recognition of a second, distinctive class of molecular outflows, namely the explosive ones not directly connected to the accretion–ejection process in star formation, a juxtaposition of the morphological and kinematic properties of both classes is warranted. By applying the same method used in Zapata et al., and using 12CO(J = 2-1) archival data from the Submillimeter Array, we contrast two well-known explosive objects, Orion KL and DR21, to HH 211 and DG Tau B, two flows representative of classical low-mass protostellar outflows. At the moment, there are only two well-established cases of explosive outflows, but with the full availability of ALMA we expect that more examples will be found in the near future. The main results are the largely different spatial distributions of the explosive flows, consisting of numerous narrow straight filament-like ejections with different orientations and in almost an isotropic configuration, the redshifted with respect to the blueshifted components of the flows (maximally separated in protostellar, largely overlapping in explosive outflows), the very-well-defined Hubble flow-like increase of velocity with distance from the origin in the explosive filaments versus the mostly non-organized CO velocity field in protostellar objects, and huge inequalities in mass, momentum, and energy of the two classes, at least for the case of low-mass flows. Finally, all the molecular filaments in the explosive outflows point back to approximately a central position (i.e., the place where its “exciting source” was located), contrary to the bulk of the molecular material within the protostellar outflows.

  2. 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.

  3. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Cernota, Paul Davis [Univ. of California, Berkeley, CA (United States)

    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 (√7x√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.

  5. 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.

  6. 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.

  7. The biogeochemical cycle of the adsorbed template. II - Selective adsorption of mononucleotides on adsorbed polynucleotide templates

    Science.gov (United States)

    Lazard, Daniel; Lahav, Noam; Orenberg, James B.

    1988-01-01

    Experimental results are presented for the verification of the specific interaction step of the 'adsorbed template' biogeochemical cycle, a simple model for a primitive prebiotic replication system. The experimental system consisted of gypsum as the mineral to which an oligonucleotide template attaches (Poly-C or Poly-U) and (5-prime)-AMP, (5-prime)-GMP, (5-prime)-CMP and (5-prime)-UMP as the interacting biomonomers. When Poly-C or Poly-U were used as adsorbed templates, (5-prime)-GMP and (5-prime)-AMP, respectively, were observed to be the most strongly adsorbed species.

  8. 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.

  9. Thermodynamic States in Explosion Fields

    Energy Technology Data Exchange (ETDEWEB)

    Kuhl, A L

    2009-10-16

    Here we investigate the thermodynamic states occurring in explosion fields from the detonation of condensed explosives in air. In typical applications, the pressure of expanded detonation products gases is modeled by a Jones-Wilkins-Lee (JWL) function: P{sub JWL} = f(v,s{sub CJ}); constants in that function are fit to cylinder test data. This function provides a specification of pressure as a function of specific volume, v, along the expansion isentrope (s = constant = s{sub CJ}) starting at the Chapman-Jouguet (CJ) state. However, the JWL function is not a fundamental equation of thermodynamics, and therefore gives an incomplete specification of states. For example, explosions inherently involve shock reflections from surfaces; this changes the entropy of the products, and in such situations the JWL function provides no information on the products states. In addition, most explosives are not oxygen balanced, so if hot detonation products mix with air, they after-burn, releasing the heat of reaction via a turbulent combustion process. This raises the temperature of explosion products cloud to the adiabatic flame temperature ({approx}3,000K). Again, the JWL function provides no information on the combustion products states.

  10. Radon emanation from radium specific adsorbents.

    Science.gov (United States)

    Alabdula'aly, Abdulrahman I; Maghrawy, Hamed B

    2010-01-01

    Pilot studies were undertaken to quantify the total activity of radon that is eluted following no-flow periods from several Ra-226 adsorbents loaded to near exhaustion. The adsorbents studied included two types of barium sulphate impregnated alumina (ABA-8000 and F-1) and Dowex MSC-1 resin treated by either barium hydroxide or barium chloride. In parallel, radium loaded plain activated aluminas and Dowex MSC-1 resin were similarly investigated. The results revealed that radon was quantitatively eluted during the first few bed volumes of column operation after no-flow periods. Although similar radon elution profiles were obtained, the position of the radon peak was found to vary and depended on the adsorbent type. Radon levels up to 24 and 14 kBq dm(-3) were measured after a rest period of 72h from radium exhausted Dowex MSC-1 treated with barium chloride and F-1 impregnated alumina with barium sulphate, respectively. The eluted radon values measured experimentally were compared to those calculated theoretically from accumulated radium quantities for the different media. For plain adsorbents, an agreement better than 10% was obtained. For treated resin-types a consistency within 30% but for impregnated alumina-types high discrepancy between respective values were obtained.

  11. Linear Sweep Voltammetry of Adsorbed Neutral Red.

    Science.gov (United States)

    1982-05-01

    E. Creager, G. T. Marks, D. A. Aikens and H. H. Richtol Prepared for Publication in Journal of Electroanalytical Chemistry Rensselaer Polytechnic... Electroanalytical Chemistry It. KEY WORDS (Continue oun reverse side It necessary mid Ideneliy by block ntaibor) Neutral Red, cyclic voltammetry, adsorbed dye 20

  12. Adsorbate Diffusion on Transition Metal Nanoparticles

    Science.gov (United States)

    2015-01-01

    catalysis . KEYWORDS: Heterogeneous catalysis , diffusion, edge barrier, transition metal nanoparticles, DFT calculations 2 Diffusion of adsorbed...species on transition metal surfaces is an important process for thin-film and nanostructure growth and for heterogeneous catalysis , among others.1-4 In...process for heterogeneously catalyzed reactions, and as a result, an atomistic understanding of the diffusion mechanism is very important. We

  13. Heparin interaction with protein-adsorbed surfaces

    NARCIS (Netherlands)

    Winterton, Lynn C.; Andrade, Joseph D.; Feijen, Jan; Kim, Sung Wan

    1986-01-01

    Albumin and fibrinogen show no binding affinity to varied molecular weights of heparin at physiological pH. Human plasma fibronectin was shown to bind heparins in both the solution and adsorbed states. Fibronectin was shown to have six active binding sites for heparins which may be sterically blocke

  14. Explosion and explosives. Volume 32, Number 5, 1971

    Energy Technology Data Exchange (ETDEWEB)

    1976-01-01

    The following topics are discussed: CMDB propellants with high pressure exponent; the thermal decomposition of phenylnitromethane in 2-propanol; double exposed flash x-ray photographic observation on detonation of coal mining explosions; detonation of condensed multiple components about detonation characteristics of three liquid explosives; synthesis of N,N'-bis (2,4,6-trinitro-3-glycidoxyphenyl)-ethylene dinitramine; resistance characteristics of electric primer containing conductive particles; and formation of Meisenheimer's complex by adding an aqueous sodium hydroxide to the reaction product of epoxy compound with picric acid.

  15. Hadron Molecules

    CERN Document Server

    Gutsche, Thomas; Faessler, Amand; Lee, Ian Woo; Lyubovitskij, Valery E

    2010-01-01

    We discuss a possible interpretation of the open charm mesons $D_{s0}^*(2317)$, $D_{s1}(2460)$ and the hidden charm mesons X(3872), Y(3940) and Y(4140) as hadron molecules. Using a phenomenological Lagrangian approach we review the strong and radiative decays of the $D_{s0}^* (2317)$ and $D_{s1}(2460)$ states. The X(3872) is assumed to consist dominantly of molecular hadronic components with an additional small admixture of a charmonium configuration. Determing the radiative ($\\gamma J/\\psi$ and $\\gamma \\psi(2s)$) and strong ($J/\\psi 2\\pi $ and $ J/\\psi 3\\pi$) decay modes we show that present experimental observation is consistent with the molecular structure assumption of the X(3872). Finally we give evidence for molecular interpretations of the Y(3940) and Y(4140) related to the observed strong decay modes $J/\\psi + \\omega$ or $J/\\psi + \\phi$, respectively.

  16. 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

  17. 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 ...

  18. Instrument safety in explosive atmospheres.

    Science.gov (United States)

    Bossert, J A

    1975-01-01

    The current "Energy Crisis" has dramatically increased our potential need for coal, the worlds most abundant fossil fuel. This will probably lead to a greater use of automation and instrumentation in the coal mining industry. The presence of methane in coal mines and in the coal itself plus the presence of coal dust, both of which can form an explosive atmosphere in air, means that the possibility of a gas or coal dust ignition must be considered when designing, purchasing and installing new equipment in this industry. In addition, many metallurgical processes involve the use of potentially explosive substances against which similar safety precautions must be taken. This paper outlines the various methods of protection currently in use and proposed for electrical instruments in explosive atmospheres, with particular emphasis on the work of the International Electrotechnical Commission.

  19. 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.

  20. 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.

  1. 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.

  2. Structural and electronic properties of the adsorbed and defected Cu nanowires: A density-functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Duan, Ying-Ni [College of Physics and Information Technology, Shaanxi Normal University, Xian 710062, Shaanxi (China); Department of Medical Engineering and Technology, Xinjiang Medical University, Urumqi 830011, Xinjiang (China); Zhang, Jian-Min, E-mail: jianm_zhang@yahoo.com [College of Physics and Information Technology, Shaanxi Normal University, Xian 710062, Shaanxi (China); Fan, Xiao-Xi [Department of Medical Engineering and Technology, Xinjiang Medical University, Urumqi 830011, Xinjiang (China); Xu, Ke-Wei [College of Physics and Mechanical and Electronic Engineering, Xian University of Arts and Science, Xian 710065, Shaanxi (China)

    2014-12-01

    Using first-principles calculations based on density-functional theory, we systematically investigate the influence of adsorbates (CO molecule and O atom) and defects (adsorb one extra Cu atom and monovacancy) on the structural and electronic properties of Cu{sub 5-1}NW and Cu{sub 6-1}NW. For both nanowires, CO molecule prefers to adsorb on the top site, while O atom prefers to adsorb on the center site. The hybridization between the CO and Cu states is dominated by the donation–backdonation process, which leads to the formation of bonding/antibonding pairs, 5σ{sub b}/5σ{sub a} and 2π{sub b}{sup ⁎}/2π{sub a}{sup ⁎}. The larger adsorption energies, larger charge transfers to O adatom and larger decrease in quantum conductance 3G{sub 0} for an O atom adsorbed on the Cu{sub 5-1}NW and Cu{sub 6-1}NW show both Cu{sub 5-1}NW and Cu{sub 6-1}NW can be used as an O sensor. Furthermore, the decrease in quantum conductance 1G{sub 0} for a CO molecule adsorbed on the Cu{sub 6-1}NW also shows the Cu{sub 6-1}NW can be used to detect CO molecule. So we expect these results may have implications for CuNW based chemical sensing. High adsorption energy of one extra Cu atom and relatively low formation energy of a monovacancy suggest that these two types of defects are likely to occur in the fabrication of CuNWs. One extra Cu atom does not decrease the quantum conductance, while a Cu monovacancy leads to a drop of the quantum conductance.

  3. Molecular dynamics studies of the melting of butane and hexane monolayers adsorbed on the basal-plane surface of graphite

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Newton, J. C.; Taub, H.

    1993-01-01

    The effect of molecular steric properties on the melting of quasi-two-dimensional solids is investigated by comparing results of molecular dynamics simulations of the melting of butane and hexane monolayers adsorbed on the basal-plane surface of graphite. These molecules differ only in their leng...

  4. Constructing a proton titration curve from ion-step measurements, applied to a membrane with adsorbed protein

    NARCIS (Netherlands)

    Eijkel, Jan C.T.; Bosch, Coen; Olthuis, Wouter; Bergveld, Piet

    1997-01-01

    A new measuring method is described for obtaining a proton titration curve. The curve is obtained from a microporous composite membrane, consisting of polystyrene beads in an agarose matrix, with lysozyme molecules adsorbed to the bead surface. The membrane is incorporated into a sensor system by de

  5. Fluorescence properties of dyes adsorbed to silver islands, investigated by picosecond techniques

    Science.gov (United States)

    Leitner, A.; Lippitsch, M. E.; Draxler, S.; Riegler, M.; Aussenegg, F. R.

    1985-02-01

    The fluorescence properties of dye molecules (rhodamine 6G and erythrosin) adsorbed on pure glass surfaces and on silver islands films are investigated by cw and picosecond time-resolved methods. On pure glass surfaces we observe concentration quenching below a critical intermolecular distance (reduction of the fluorescence power per molecule as well as shortened and non-exponential fluorescence decay). On silver islands films the shortening in fluorescence lifetime is more drastic and is nearly independent of the intermolecular distance. This behavior suggests an electrodynamic interaction between dye monomers and plasmons in the metal particles, modified by a damping influence of dye dimers.

  6. Time-dependent properties of liquid water isotopes adsorbed in carbon nanotubes

    Science.gov (United States)

    Martí, J.; Gordillo, M. C.

    2001-06-01

    Dynamics of liquid water and its isotopes when adsorbed inside carbon nanotubes of different radii is studied by means of molecular dynamics simulations. Water molecules have been modeled with a flexible simple point charged (SPC) potential while carbon forces were accounted for with Lennard-Jones-type potentials. Diffusive behavior and the librational, rotational, intra- and intermolecular motions of the constrained molecules have been investigated by means of the spectral densities computed from atomic velocity autocorrelation functions. The results show in all cases significant new vibrational bands and frequency shifts absent in bulk water.

  7. Explosively Joining Dissimilar Metal Tubes.

    Science.gov (United States)

    1979-11-01

    both steel, photograph (7), and the Ni-Cu specimen, photograph (8) , showed considerable pitting corrosion in the aluminum . 4. The paint was then...for 6061 -T6 aluminum and are: collision angle 5 - 200, collision velocity 270 - 350 m/sec, with an impact pressure of at least 27 Kbar (391 Kpsi...Welded Aluminum Alloy 1 .. 5 rn-i (P0 -I Op. 2si 11 6W TABLE I Explosive2 Cladder Metal Base Metal Explosive Loading (gins/in2 6061 -T6 Al 304 SS TSE- 1004

  8. Intravesical explosion during transurethral electrosurgery.

    Science.gov (United States)

    Georgios, Kallinikas; Evangelos, Boulinakis; Helai, Habib; Ioannis, Gerzelis

    2015-05-01

    Intravesical explosion is a very rare complication of transurethral resection of prostate and transurethral resection of bladder tumour operations. In vitro studies have shown that the gases produced during the procedure could result in a blast once they are mixed with air from the atmosphere. A 79-year-old male experienced an explosion in his bladder while undergoing a transurethral resection of bladder tumour. The case is presented as well as the way that it was treated as an emergency. Precautions of such events are finally suggested.

  9. Investigation on Adsorption State of Surface Adsorbate on Silicon Wafer

    Institute of Scientific and Technical Information of China (English)

    1999-01-01

    An adsorption kinetics model for adsorbate on the specularly polished silicon wafer was suggested. The mathematical model of preferential adsorption and the mechanism controlling the adsorption state of adsorbate were discussed.

  10. 46 CFR 188.10-25 - Explosive.

    Science.gov (United States)

    2010-10-01

    ... mixture, the primary purpose of which is to function by explosion; i.e., with substantially instantaneous release of gas and heat. Explosives are discussed in more detail in 49 CFR parts 171-179....

  11. New Source Model for Chemical Explosions

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Xiaoning [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-03-03

    With sophisticated inversion scheme, we recover characteristics of SPE explosions such as corner frequency fc and moment M0, which are used to develop a new source model for chemical explosions.

  12. Interactions between interfacial water and CO adsorbed on Pt and Pt-Ru alloy surfaces under electrochemical conditions: Density-functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Santana, Juan A. [Department of Chemistry, University of Puerto Rico, San Juan, PR 00931-3346 (Puerto Rico); Ishikawa, Yasuyuki, E-mail: yishikawa@uprrp.ed [Department of Chemistry, University of Puerto Rico, San Juan, PR 00931-3346 (Puerto Rico)

    2010-12-30

    The structural and electronic properties of interfacial water and adsorbed CO on platinum and platinum/ruthenium alloy have been studied via density-functional theory calculations to gain insight into the water-adsorbate interaction under electrochemical conditions. The computational simulations reveal a new interpretation for the interaction of adsorbed CO and water at the electrochemical interfaces. The new interaction model rationalizes the observed quantitative relationship between infrared intensities for adsorbed bridging CO and water molecules that impart a high-frequency O-H stretch, ca. 3630-3660 cm{sup -1} on pure Pt and 3600-3620 cm{sup -1} on PtRu alloy. The theoretical modeling indicates that the observed feature common to both pure Pt and PtRu alloy surfaces is due to interfacial water molecules firmly hydrogen-bonded to bridging CO.

  13. 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...

  14. The behavior limestone under explosive load

    Science.gov (United States)

    Orlov, M. Yu; Orlova, Yu N.; Bogomolov, G. N.

    2016-11-01

    Limestone behavior under explosive loading was investigated. The behavior of the limestone by the action of the three types of explosives, including granular, ammonite and emulsion explosives was studied in detail. The shape and diameter of the explosion craters were obtained. The observed fragments after the blast have been classified as large, medium and small fragments. Three full-scale experiments were carried out. The research results can be used as a qualitative test for the approbation of numerical methods.

  15. Gas Explosions Mitigation by Ducted Venting

    OpenAIRE

    2007-01-01

    The mitigation of effects of gas and dust explosions within industrial equipment is effective if venting the combustion products to safe location. The presence of relief duct is however likely to increase the severity of the explosion with respect to equipment vented to open atmosphere, due to secondary explosions occurring in the initial sections of duct, frictional drag and inertia of the gas column, acoustic and Helmholtz oscillations. The weights of these phenomena on explosion e...

  16. 75 FR 70291 - Commerce in Explosives; List of Explosive Materials (2010R-27T)

    Science.gov (United States)

    2010-11-17

    ... From the Federal Register Online via the Government Publishing Office DEPARTMENT OF JUSTICE Bureau of Alcohol, Tobacco, Firearms and Explosives Commerce in Explosives; List of Explosive Materials (2010R-27T) AGENCY: Bureau of Alcohol, Tobacco, Firearms and Explosives (ATF), Department of...

  17. 77 FR 58410 - Commerce in Explosives; List of Explosive Materials (2012R-10T)

    Science.gov (United States)

    2012-09-20

    ... From the Federal Register Online via the Government Publishing Office DEPARTMENT OF JUSTICE Bureau of Alcohol, Tobacco, Firearms, and Explosives Commerce in Explosives; List of Explosive Materials (2012R-10T) AGENCY: Bureau of Alcohol, Tobacco, Firearms, and Explosives (ATF), Department of...

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

    Science.gov (United States)

    2011-10-19

    ... From the Federal Register Online via the Government Publishing Office ] DEPARTMENT OF JUSTICE Bureau of Alcohol, Tobacco, Firearms and Explosives Commerce in Explosives; List of Explosive Materials (2011R-18T) AGENCY: Bureau of Alcohol, Tobacco, Firearms and Explosives (ATF), Department of...

  19. 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.

  20. 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.

  1. Optical Pressure Measurements of Explosions

    Science.gov (United States)

    2013-09-01

    Explosive Shocks in Air, 2nd ed.; Springer-Verlag: Berlin , Germany, 1985. 7. Anderson, J. D. Hypersonic and High Temperature Gas Dynamics, 2nd Ed...PDF) RDRL CIO LA T LANDFRIED RDRL WML M ZOLTOSKI RDRL WML A F DE LUCIA W OBERLE RDRL WML B J GOTTFRIED J CIEZAK

  2. Explosive micro-bubble actuator

    NARCIS (Netherlands)

    Broek, van den D.M.; Elwenspoek, M.

    2008-01-01

    Explosive evaporation occurs when a liquid is exposed to extremely high heat-fluxes. Within a few microseconds a bubble in the form vapour film is generated, followed by rapid growth due to the pressure impulse and finally the bubbles collapse. This effect, which already has proven its use in curren

  3. Explosive micro-bubble actuator

    NARCIS (Netherlands)

    Broek, van den D.M.; Elwenspoek, M.C.

    2007-01-01

    Explosive evaporation occurs when a thin layer of liquid reaches a very high temperature in a very short time. At these temperatures homogeneous nucleation takes place. The nucleated bubbles almost instantly coalesce forming a vapour film followed by rapid growth due to the pressure impulse and fina

  4. Analysis of Adsorbed Natural Gas Tank Technology

    Science.gov (United States)

    Knight, Ernest; Schultz, Conrad; Rash, Tyler; Dohnke, Elmar; Stalla, David; Gillespie, Andrew; Sweany, Mark; Seydel, Florian; Pfeifer, Peter

    With gasoline being an ever decreasing finite resource and with the desire to reduce humanity's carbon footprint, there has been an increasing focus on innovation of alternative fuel sources. Natural gas burns cleaner, is more abundant, and conforms to modern engines. However, storing compressed natural gas (CNG) requires large, heavy gas cylinders, which limits space and fuel efficiency. Adsorbed natural gas (ANG) technology allows for much greater fuel storage capacity and the ability to store the gas at a much lower pressure. Thus, ANG tanks are much more flexible in terms of their size, shape, and weight. Our ANG tank employs monolithic nanoporous activated carbon as its adsorbent material. Several different configurations of this Flat Panel Tank Assembly (FPTA) along with a Fuel Extraction System (FES) were examined to compare with the mass flow rate demands of an engine.

  5. Scientific Support for NQR Explosive Detection Development

    Science.gov (United States)

    2006-07-01

    Final 3. DATES COVERED (From - To) 8 March 2004 - 7 March 2006 4. TITLE AND SUBTITLE Scientific Support for NQR Explosive Detection Development...Laboratory (NRL) to improve explosive detection using nuclear quadrupole resonance ( NQR ) is summarized. The work includes studies of the effects...superconducting coils for explosive detection. Additional studies involving slowly rotating NQR measurements were also pursued. 15. SUBJECT TERMS Nuclear

  6. 30 CFR 77.1301 - Explosives; magazines.

    Science.gov (United States)

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Explosives; magazines. 77.1301 Section 77.1301... and Blasting § 77.1301 Explosives; magazines. (a) Detonators and explosives other than blasting agents shall be stored in magazines. (b) Detonators shall not be stored in the same magazine with...

  7. Portable SERS Instrument for Explosives Monitoring

    Science.gov (United States)

    2008-01-01

    groundwater monitoring from a cone penetrometer (CPT) platform (5) Demonstrate improved capability for discriminating explosives versus colorimetry ...interference, and better discrimination of individual explosives compared to colorimetry • Applicability to virtually any environmental water...chemicals such as nitroaromatics or nitramines. While this makes colorimetry more generally applicable at explosive sites, it also limits the ability to

  8. 14 CFR 420.63 - Explosive siting.

    Science.gov (United States)

    2010-01-01

    ... Aeronautics and Space COMMERCIAL SPACE TRANSPORTATION, FEDERAL AVIATION ADMINISTRATION, DEPARTMENT OF... site plan shall include: (1) A scaled map that shows the location of all proposed explosive hazard... explosive hazard facility and all other explosive hazard facilities and each public area, including...

  9. Fluorescence of dyes adsorbed on highly organized nanostructured gold surfaces

    NARCIS (Netherlands)

    Levi, Stefano A.; Mourran, Ahmed; Spatz, Joachim P.; Veggel, van Frank C.J.M.; Reinhoudt, David N.; Möller, M.

    2002-01-01

    It is shown that fluorescent dyes can be adsorbed selectively on gold nanoparticles which are immobilized on a glass substrate and that the fluorescence originating from the adsorbed dyes exhibits significantly less quenching when compared to dyes adsorbed on bulk gold. Self-assembled monolayers of

  10. 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.

  11. Explosion Power and Pressure Desensitization Resisting Property of Emulsion Explosives Sensitized by MgH2

    Science.gov (United States)

    Cheng, Yangfan; Ma, Honghao; Liu, Rong; Shen, Zhaowu

    2014-07-01

    Due to low detonation power and pressure desensitization problems that traditional emulsion explosives encounter in utilization, a hydrogen-based emulsion explosives was devised. This type of emulsion explosives is sensitized by hydrogen-containing material MgH2, and MgH2 plays a double role as a sensitizer and an energetic material in emulsion explosives. Underwater explosion experiments and shock wave desensitization experiments show that an MgH2 emulsion explosives has excellent detonation characteristics and is resistant to pressure desensitization. The pressure desensitization-resistant mechanism of MgH2 emulsion explosives was investigated using scanning electron microscopy.

  12. 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

  13. Molecular Dynamics Simulation of Bubble Nucleation in Explosive Boiling

    Institute of Scientific and Technical Information of China (English)

    ZOU Yu; HUAI Xiu-Lan; LIANG Shi-Qiang

    2009-01-01

    Molecular dynamics (MD) simulation is carried out for the bubble nucleation of liquid nitrogen in explosive boiling. The heat is transferred into the simulation system by rescaling the velocity of the molecules. The results indicate that the initial equilibrium temperature of liquid and molecular cluster size affect the energy conversion in the process of bubble nucleation. The potential energy of the system violently varies at the beginning of the bubble nucleation, and then varies around a fixed value. At the end of bubble nucleation, the potential energy of the system slowly increases. In the bubble nucleation of explosive boiling, the lower the initial equilibrium temperature, the larger the size of the molecular cluster, and the more the heat transferred into the system of the simulation cell, causing the increase potential energy in a larger range.

  14. 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.

  15. 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.

  16. AC microcalorimetry of adsorbates on evaporated metal films: Orientational ordering of H sub 2 multilayers

    Energy Technology Data Exchange (ETDEWEB)

    Phelps, R.B.

    1991-11-01

    We have improved and extended a novel ac calorimetric technique for measuring the heat capacity of adsorbates on evaporated metal films. Metallic substrates are of particular interest in current studies of the thermodynamics of adsorbed molecules. The method described in the present work is only calorimetric technique which allows measurements of molecules on simple metallic surfaces. Among other improvements, we have achieved significant progress in the preparation and characterization of the evaporated metal film. We have applied this novel technique to a study of hydrogen multilayers on gold and sapphire substrates. We have shown that samples of normal-hydrogen with a nominal coverage n of approximately 25 monolayers (ML) undergo a bulk-like orientational ordering transition. The transition is suppressed as the coverage is decreased, and no sign of the transition remains above 1.6 K for n {approx} 1 ML. For n {approx lt} 8 ML, the peak in the heat capacity exhibits signs of finite-size effects. At higher coverages, finite-size effects are not observed, and the shape of the peak depends strongly on the substrate. We conclude that the peak is inhomogeneously broadened for n {approx lt} 8 ML. This work represents the first measurements of the heat capacity due to orientational ordering in adsorbed hydrogen. The results of an earlier experiment involving vibrational spectroscopy of adsorbed molecules are included in the Appendix. In this work, we have used infrared emission spectroscopy to study the spectral region in the vicinity of the C=O stretch vibration of bridge-bonded CO on Pt(111).

  17. AC microcalorimetry of adsorbates on evaporated metal films: Orientational ordering of H{sub 2} multilayers

    Energy Technology Data Exchange (ETDEWEB)

    Phelps, R.B.

    1991-11-01

    We have improved and extended a novel ac calorimetric technique for measuring the heat capacity of adsorbates on evaporated metal films. Metallic substrates are of particular interest in current studies of the thermodynamics of adsorbed molecules. The method described in the present work is only calorimetric technique which allows measurements of molecules on simple metallic surfaces. Among other improvements, we have achieved significant progress in the preparation and characterization of the evaporated metal film. We have applied this novel technique to a study of hydrogen multilayers on gold and sapphire substrates. We have shown that samples of normal-hydrogen with a nominal coverage n of approximately 25 monolayers (ML) undergo a bulk-like orientational ordering transition. The transition is suppressed as the coverage is decreased, and no sign of the transition remains above 1.6 K for n {approx} 1 ML. For n {approx_lt} 8 ML, the peak in the heat capacity exhibits signs of finite-size effects. At higher coverages, finite-size effects are not observed, and the shape of the peak depends strongly on the substrate. We conclude that the peak is inhomogeneously broadened for n {approx_lt} 8 ML. This work represents the first measurements of the heat capacity due to orientational ordering in adsorbed hydrogen. The results of an earlier experiment involving vibrational spectroscopy of adsorbed molecules are included in the Appendix. In this work, we have used infrared emission spectroscopy to study the spectral region in the vicinity of the C=O stretch vibration of bridge-bonded CO on Pt(111).

  18. Deconvoluting nonaxial recoil in Coulomb explosion measurements of molecular axis alignment

    Science.gov (United States)

    Christensen, Lauge; Christiansen, Lars; Shepperson, Benjamin; Stapelfeldt, Henrik

    2016-08-01

    We report a quantitative study of the effect of nonaxial recoil during Coulomb explosion of laser-aligned molecules and introduce a method to remove the blurring caused by nonaxial recoil in the fragment-ion angular distributions. Simulations show that nonaxial recoil affects correlations between the emission directions of fragment ions differently from the effect caused by imperfect molecular alignment. The method, based on analysis of the correlation between the emission directions of the fragment ions from Coulomb explosion, is used to deconvolute the effect of nonaxial recoil from experimental fragment angular distributions. The deconvolution method is then applied to a number of experimental data sets to correct the degree of alignment for nonaxial recoil, to select optimal Coulomb explosion channels for probing molecular alignment, and to estimate the highest degree of alignment that can be observed from selected Coulomb explosion channels.

  19. Effective Thermal Conductivity of Adsorbent Packed Beds

    Science.gov (United States)

    Mori, Hideo; Hamamoto, Yoshinori; Yoshida, Suguru

    The effective thermal conductivity of adsorbent packed beds of granular zeolite 13X and granular silica gel A in the presence of stagnant steam or air was measured under different conditions of the adsorbent bed temperature, particle size and filler-gas pressure. The measured effective thermal conductivity showed to become smaller with decreasing particle size or decreasing pressure, but it was nearly independent of the bed temperature. When steam was the filler-gas, the rise in the thermal conductivity of the adsorbent particles due to steam adsorption led to the increase in the effective thermal conductivity of the bed, and this effect was not negligible at high steam pressure for the bed of large particle size. It was found that both the predictions of the effective thermal conductivity by the Hayashi et al.'s model and the Bauer-Schlünder model generally agreed well with the measurements, by considering the particle thermal conductivity rise due to steam adsorption. The thermal conductivity of a consolidated bed of granular zeolite 13X was also measured, and it was found to be much larger than that of the packed bed especially at lower pressure. The above prediction models underestimated the effective thermal conductivity of the consolidated bed.

  20. Remediation of AMD using industrial waste adsorbents

    Science.gov (United States)

    Mohammed, Nuur Hani Bte; Yaacob, Wan Zuhairi Wan

    2016-11-01

    The study investigates the characteristic of industrial waste as adsorbents and its potential as heavy metals absorbents in AMD samples. The AMD sample was collected from active mine pond and the pH was measured in situ. The metal contents were analyzed by ICP-MS. The AMD water was very acidic (pH< 3.5), and the average heavy metals content in AMD were high especially in Fe (822.029 mg/l). Fly ash was found to be the most effective absorbent material containing high percentage of CaO (57.24%) and SiO2 (13.88%), followed by ladle furnace slag containing of high amount of CaO (51.52%) and Al2O3 (21.23%), while biomass ash consists of SiO2 (43.07%) and CaO (12.97%). Tank analysis display a huge changes due to pH value change from acidity to nearly neutral phases. After 50 days, fly ash remediation successfully increase the AMD pH values from pH 2.57-7.09, while slag change from acidity to nearly alkaline phase from pH 2.60-7.3 and biomass has change to pH 2.54-6.8. Fly ash has successfully remove Fe, Mn, Cu, and Ni. Meanwhile, slag sample displays as an effective adsorbent to adsorb more Pb and Cd in acid mine drainage.

  1. Adsorption of aromatic compounds by carbonaceous adsorbents: a comparative study on granular activated carbon, activated carbon fiber, and carbon nanotubes.

    Science.gov (United States)

    Zhang, Shujuan; Shao, Ting; Kose, H Selcen; Karanfil, Tanju

    2010-08-15

    Adsorption of three aromatic organic compounds (AOCs) by four types of carbonaceous adsorbents [a granular activated carbon (HD4000), an activated carbon fiber (ACF10), two single-walled carbon nanotubes (SWNT, SWNT-HT), and a multiwalled carbon nanotube (MWNT)] with different structural characteristics but similar surface polarities was examined in aqueous solutions. Isotherm results demonstrated the importance of molecular sieving and micropore effects in the adsorption of AOCs by carbonaceous porous adsorbents. In the absence of the molecular sieving effect, a linear relationship was found between the adsorption capacities of AOCs and the surface areas of adsorbents, independent of the type of adsorbent. On the other hand, the pore volume occupancies of the adsorbents followed the order of ACF10 > HD4000 > SWNT > MWNT, indicating that the availability of adsorption site was related to the pore size distributions of the adsorbents. ACF10 and HD4000 with higher microporous volumes exhibited higher adsorption affinities to low molecular weight AOCs than SWNT and MWNT with higher mesopore and macropore volumes. Due to their larger pore sizes, SWNTs and MWNTs are expected to be more efficient in adsorption of large size molecules. Removal of surface oxygen-containing functional groups from the SWNT enhanced adsorption of AOCs.

  2. ADSORPTION OF BENZOIC ACID AND P-NITROBENZOIC ACID ON A NEW HYPERCROSSLINKED PHENOL GROUP PST ADSORBENT

    Institute of Scientific and Technical Information of China (English)

    ZHANG Gencheng; LIUFuqiang; FEI Zhenghao; LI Aimin; ZHANG Quanxing

    2003-01-01

    A comparison of the adsorption of benzoic acid and p-nitrobenzoic acid on the new hypercrosslinked polymeric adsorbent AM-I, with that by macroporous Amberlite XAD-4, including the equilibrium adsorption isotherms, the dynamic adsorption behaviors through column and the adsorption thermodynamics were studied. Results show that Freundlich equation gives a fitting adsorption isotherm. The specific surface of AM-l is only 67% of that of Amberlite XAD-4, but the adsorption capacities on AM-1 are much higher about 125%~166% than that on Amberlite XAD-4,which is contributed to the micropore mechanism and polarity. The negative values of the adsorption enthalpy are indicative of an exothermic process. Enthalpy and free energy changes of adsorption both manifest a physic-sorption process. The negative values of the adsorption entropy indicate that the adsorption is well consistent with the restricted mobilities and the configurations of the adsorbed benzoic acid molecules on the surface of studied adsorbents with superficial heterogeneity. Both adsorbents were used in mini-column experiments for adsorbing benzoic acid expecting to elucidate the higher breakthrough adsorption capacity of the new hypercrosslinked polymeric adsorbent AM-1 as compared with that of Amberlite XAD-4.

  3. 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.

  4. 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.

  5. 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.

  6. Al-doped graphene as a new nanostructure adsorbent for some halomethane compounds: DFT calculations

    Science.gov (United States)

    Rad, Ali Shokuhi

    2016-03-01

    We have studied the electronic structure and property of pristine as well as Al-doped graphene sheets towards adsorption of some halomethane compounds (trichloromethane, dichloromethane, and difluoromethane) using density functional theory (DFhsT) calculations. The adsorption energies have been calculated for each adsorbed-adsorbent system. Based on our results, compared to pristine graphene, the Al-doped graphene causes significant adsorption energy, higher charge transferring, and smaller bond distances to halomethane compounds. Our calculated adsorption energies of trichloromethane, dichloromethane, and difluoromethane on Al-doped graphene were - 54.1, - 68.3, and - 123.2 kJ mol- 1, respectively, which are categorized in the chemisorption region while the adsorption of these molecules on pristine graphene release insignificant energies which correspond to very weak adsorption on it. Furthermore, we used charge transfer analysis to search the amount of electron allocation. Orbital analysis including the density of states (DOS) was done to find the possible orbital hybridization between adsorbates and two graphene sheets. These results imply the suitability of Al-doped graphene as a good adsorbent/sensor for halomethane compounds.

  7. Electron transfer behavior at polyoxometalate-adsorbed alkanethiol self-assembled monolayers

    Science.gov (United States)

    Chu, Yeonyi; Kim, Jandee; Choi, Suhee; Rhee, Choong Kyun; Kim, Jongwon

    2011-09-01

    The interaction between polyoxometalate (POM) anions, SiMo 12O 404-, and a self-assembled monolayer (SAM) of dodecanethiol (DT) on Au surfaces was investigated using electrochemical methods, X-ray photoelectron spectroscopy, and scanning probe microscopy. The SiMo 12O 404- ions adsorb on the SAM of DT on Au to form a composite organic-inorganic hybrid layer. The adsorbed SiMo 12O 404- ion on the SAM layer shows its characteristic redox waves with an electron transfer rate slower than that on a bare Au electrode. The electron transfer behavior at DT-SAM could be regulated by the adsorption of SiMo 12O 404- depending on the charge of the investigated electroactive species: a significant increase toward a positively charged Ru(NH 3) 63+ ion, a moderate increase toward a neutral 1,1'-ferrocenedimethanol molecule and a slight decrease toward a negatively charged Fe(CN) 63- ion. The effect of the chain length of alkanethiols on the adsorption of SiMo 12O 404- ion was also investigated: as the chain length decreases, the amount of the adsorbed POM increases and the electron transfer rate through the composite layers increases. The nature of SiMo 12O 404- ions adsorbed on the SAMs of alkanethiols on Au is discussed in detail.

  8. 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.

  9. 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.

  10. Optimization of the elaboration conditions of an adsorber for the hydrogen storage; Optimisation des conditions d'elaboration d'un adsorbant pour le stockage d'hydrogene

    Energy Technology Data Exchange (ETDEWEB)

    Fierro, V.; Mareche, J.F.; Furdin, G. [Nancy-1 Univ. Henri Poincare, UMR - CNRS 7555, Laboratoire de Chimie du Solide Mineral, 54 - Vandoeuvre-les-Nancy (France); Szczurek, A.; Albiniak, A. [Wroclaw Univ. of Technology, Laboratory for Lignites and Carbon Adsorbents, Institute of Chemistry and Technology of Petroleum and Coal (Poland); Latroche, M. [Chimie Metallurgique des Terres Rares, ICMPE, UMR 7182, CNRS, 94 - Thiais (France); Celzard, A. [Nancy-Univ., ENSTIB, Laboratoire de Chimie du Solide Mineral, UMR CNRS 7555, 88 - Epinal (France)

    2008-07-01

    The microporous carbon are very efficient adsorbents for the hydrogen storage, because of pores size under 2 nm. This study describes the optimization of the elaboration conditions for a carbon adsorbent for the hydrogen storage by adsorption. The storage capacity has been measured at 25 C for 20 MPa and also at 77 K for pressures between 6 and 9 MPa. the porous texture characterization has been realized by four molecule probes of increasing diameter: CO{sub 2}, N{sub 2}, C{sub 6}H{sub 6} and CCl{sub 4}. (A.L.B.)

  11. Gas explosions - an elementary account; Eksplosiv fare

    Energy Technology Data Exchange (ETDEWEB)

    Seehusen, Joachim

    2002-07-01

    Although in a typical gas explosion the flame front propagates at sub-sonic speed, it still moves fast. Safety people often believe they can run away from a gas explosion. While gas explosions are well understood in the major companies, this is not true in many small ones, and people often do not realise how small the difference may be between a small puff and a dangerous explosion. Of special interest in a ''hydrogen society'' is the fact that hydrogen is dangerous and must be handled with care. The article discusses in an elementary way some of the basic concepts from the physics of gas explosions.

  12. Long-range effects in electron scattering by polar molecules

    Science.gov (United States)

    Fabrikant, Ilya I.

    2016-11-01

    We review long-range effects in electron collisions with polar molecules, starting with elastic scattering. We then go to rotationally and vibrationally inelastic processes and dissociative electron attachment. The last two are strongly affected by vibrational Feshbach resonances which have been observed and described theoretically in many systems from simple diatomic molecules to more complex polyatomics, biologically relevant molecules, and van der Waals clusters. We then review environmental effects which include electron interaction with molecules adsorbed on surfaces and molecules in cluster environments. We concentrate on physics rather than on listing results of ab initio calculations. With increasing complexity of targets and processes model approaches become more relevant. We demonstrate their success in the theoretical description of electron attachment to polyatomic molecules and to molecules in complex environments.

  13. Damage Effects of Shelled Explosive Explosion in Concrete

    Directory of Open Access Journals (Sweden)

    Liu Yan

    2010-10-01

    Full Text Available The damage of concrete subjected to explosion loading is an important issue in defense engineering. The damage degree of concrete is related to many factors, such as the type of explosive charge, the depth of burial and the parameters of concrete. In this paper, three factors are considered for experiments of shelled explosives in concrete targets, which are the filling coefficient, length-to-diameter ratio and the depth of burial. The filling coefficient is from 0.1 to 1 by changing thickness of shell, and length-to-diameter ratio is from 2.5 to 10. The unconfined compressive strength of concrete target for test is 35MPa. The experimental results showed that the sizes of craters of concretes are varied as the filling coefficient, length-to-diameter ratio and the depth of burial. The optimal values of filling coefficient, length-to-diameter ratio and the depth of burial of shelled charges were obtained to get largest damage regions of concrete targets. This work provides a base for evaluating the damage of concrete and designing the penetrating warhead.Defence Science Journal, 2010, 60(6, pp.672-677, DOI:http://dx.doi.org/10.14429/dsj.60.434

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

    Energy Technology Data Exchange (ETDEWEB)

    Reshak, A. H., E-mail: maalidph@yahoo.co.uk [New Technologies-Research Centre, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Auluck, S. [Council of Scientific and Industrial Research-National Physical Laboratory, Dr. K S Krishnan Marg, New Delhi 110012 (India)

    2014-09-14

    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.

  15. 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.

  16. RANCHERO explosive pulsed power experiments

    CERN Document Server

    Goforth, J H; Armijo, E V; Atchison, W L; Bartos, Yu; Clark, D A; Day, R D; Deninger, W J; Faehl, R J; Fowler, C M; García, F P; García, O F; Herrera, D H; Herrera, T J; Keinigs, R K; King, J C; Lindemuth, I R; López, E; Martínez, E C; Martínez, D; McGuire, J A; Morgan, D; Oona, H; Oro, D M; Parker, J V; Randolph, R B; Reinovsky, R E; Rodríguez, G; Stokes, J L; Sena, F C; Tabaka, L J; Tasker, D G; Taylor, A J; Torres, D T; Anderson, H D; Broste, W B; Johnson, J B; Kirbie, H C

    1999-01-01

    The authors are developing the RANCHERO high explosive pulsed power (HEPP) system to power cylindrically imploding solid-density liners for hydrodynamics experiments. Their near-term goal is to conduct experiments in the regime pertinent to the Atlas capacitor bank. That is, they will attempt to implode liners of ~50 g mass at velocities approaching 15 km/sec. The basic building block of the HEPP system is a coaxial generator with a 304.8 mm diameter stator, and an initial armature diameter of 152 mm. The armature is expanded by a high explosive (HE) charge detonated simultaneously along its axis. The authors have reported a variety of experiments conducted with generator modules 43 cm long and have presented an initial design for hydrodynamic liner experiments. In this paper, they give a synopsis of their first system test, and a status report on the development of a generator module that is 1.4 m long. (6 refs).

  17. Determination of Nanogram Microparticles from Explosives after Real Open-Air Explosions by Confocal Raman Microscopy.

    Science.gov (United States)

    Zapata, Félix; García-Ruiz, Carmen

    2016-07-05

    Explosives are increasingly being used for terrorist attacks to cause devastating explosions. The detection of their postblast residues after an explosion is a high challenge, which has been barely investigated, particularly using spectroscopic techniques. In this research, a novel methodology using confocal Raman microscopy has been developed for the analysis of postblast residues from 10 open-air explosions caused by 10 different explosives (TNT, RDX, PETN, TATP, HMTD, dynamite, black powder, ANFO, chloratite, and ammonal) commonly used in improvised explosive devices. The methodology for the determination of postblast particles from explosives consisted of examining the samples surfaces with both the naked eye, first, and microscopically (10× and 50×), immediately afterward; and finally, analyzing the selected residues by confocal Raman spectroscopy in order to identify the postblast particles from explosives. Interestingly, confocal Raman microscopy has demonstrated to be highly suitable to rapidly, selectively, and noninvasively analyze postblast microscopic particles from explosives up to the nanogram range.

  18. The Uranium from Seawater Program at the Pacific Northwest National Laboratory: Overview of Marine Testing, Adsorbent Characterization, Adsorbent Durability, Adsorbent Toxicity, and Deployment Studies

    Energy Technology Data Exchange (ETDEWEB)

    Gill, Gary A.; Kuo, Li-Jung; Janke, Chris J.; Park, Jiyeon; Jeters, Robert T.; Bonheyo, George T.; Pan, Horng-Bin; Wai, Chien; Khangaonkar, Tarang; Bianucci, Laura; Wood, Jordana R.; Warner, Marvin G.; Peterson, Sonja; Abrecht, David G.; Mayes, Richard T.; Tsouris, Costas; Oyola, Yatsandra; Strivens, Jonathan E.; Schlafer, Nicholas J.; Addleman, R. Shane; Chouyyok, Wilaiwan; Das, Sadananda; Kim, Jungseung; Buesseler, Ken; Breier, Crystal; D’Alessandro, Evan

    2016-02-07

    The Pacific Northwest National Laboratory’s (PNNL) Marine Science Laboratory (MSL) located along the coast of Washington State is evaluating the performance of uranium adsorption materials being developed for seawater extraction under realistic marine conditions with natural seawater. Two types of exposure systems were employed in this program: flow-through columns for testing of fixed beds of individual fibers and pellets and a recirculating water flume for testing of braided adsorbent material. Testing consists of measurements of the adsorption of uranium and other elements from seawater as a function of time, typically 42 to 56 day exposures, to determine the adsorbent capacity and adsorption rate (kinetics). Analysis of uranium and other trace elements collected by the adsorbents was conducted following strong acid digestion of the adsorbent with 50% aqua regia using either Inductively Coupled Plasma Optical Emission Spectrometry (ICP-OES) or Inductively Coupled Plasma Mass Spectrometer (ICP-MS). The ORNL 38H adsorbent had a 56 day adsorption capacity of 3.30 ± 0.68 g U/ kg adsorbent (normalized to a salinity of 35 psu), a saturation adsorption capacity of 4.89 ± 0.83 g U/kg of adsorbent material (normalized to a salinity of 35 psu) and a half-saturation time of 28 ± 10 days. The AF1 adsorbent material had a 56 day adsorption capacity of 3.9 ± 0.2 g U/kg adsorbent material (normalized to a salinity of 35 psu), a saturation capacity of 5.4 ± 0.2 g U/kg adsorbent material (normalized to a salinity of 35 psu) and a half saturation time of 23 ± 2 days. The ORNL amidoxime-based adsorbent materials are not specific for uranium, but also adsorb other elements from seawater. The major doubly charged cations in seawater (Ca and Mg) account for a majority of the cations adsorbed (61% by mass and 74% by molar percent). For the ORNL AF1 adsorbent material, U is the 4th most abundant element adsorbed by mass and 7th most abundant by molar percentage

  19. Trace Explosives Detection by Photoluminescence

    OpenAIRE

    2004-01-01

    Some field tests in counter-terrorism efforts to detect explosive traces employ chemistries that yield colored products. We have examined a test kit of this kind, ETKPlus, based on widely used chemistries and employed extensively by the Israel Police. Our investigation focuses on the prospect of gaining sensitivity by replacing the normal colorimetric modality with photoluminescence detection, which, to our knowledge, has not been explored to date. We find two or more orders of magnitude sens...

  20. LX-10 Explosive Damage Studies

    Science.gov (United States)

    2015-03-03

    Suite NAWCWD TM 8757 6 where P = System pressure Vs = System volume n = Covolume we = Weight of explosive burned F = Impetus, f...simultaneously ignited and regress uniformly, and the regression rate depends only on pressure and propellant temperature. 2. Heat losses from the bomb are...and fired in a manometric closed vessel. The pressure -time history was recorded, and an analysis of the data was performed to evaluate both the

  1. EXPLOSION RISK ASSESSMENTS FOR FACILITIES

    Directory of Open Access Journals (Sweden)

    Martin KULICH

    2015-12-01

    Full Text Available In the first part of the article we discuss the possibilities and analytical tools that can deal with the classification of space into zones with danger of explosion for devices with the presence of compressed flammable gases. Then we continue with specifications of possibilities for practical utilization linked to variables such as ventilation degree, hypothetical volume etc., including the examples. At the end we also give a brief overview of software for modelling gas leak, including examples of an outcome.

  2. Shell and explosive hydrogen burning

    CERN Document Server

    Boeltzig, A; Cavanna, F; Cristallo, S; Davinson, T; Depalo, R; deBoer, R J; Di Leva, A; Ferraro, F; Imbriani, G; Marigo, P; Terrasi, F; Wiescher, M

    2016-01-01

    The nucleosynthesis of light elements, from helium up to silicon, mainly occurs in Red Giant and Asymptotic Giant Branch stars and Novae. The relative abundances of the synthesized nuclides critically depend on the rates of the nuclear processes involved, often through non-trivial reaction chains, combined with complex mixing mechanisms. In this review, we summarize the contributions made by LUNA experiments in furthering our understanding of nuclear reaction rates necessary for modeling nucleosynthesis in AGB stars and Novae explosions.

  3. Fuze for explosive magnetohydrodynamic generator

    Energy Technology Data Exchange (ETDEWEB)

    Webb, G.

    1976-12-23

    An apparatus is examined by which high explosive charges are propelled into and detonated at the center of an MHD-X generator. The high explosive charge units are engaged and propelled by a reciprocating ram device. Detonating in each instance is achieved by striking with a firing pin a detonator charge that is in register with a booster charge, the booster charge being in detonating communication with the high explosive charge. Various safety requirements are satisfied by a spring loaded slider operating in a channel transverse and adjacent to the booster charge. The slide retains the detonator charge out of register with the booster charge until a safety pin that holds the slider in place is pulled by a lanyard attached between the reciprocating ram and the safety pin. Removal of the safety pin permits the detonator charge to slide into alignment with the booster charge. Firing pin actuation is initiated by the slider at the instant the detonator charge and the booster charge come into register.

  4. 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)

  5. 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.

  6. Adsorption characteristics of water vapor on honeycomb adsorbents

    Science.gov (United States)

    Wajima, Takaaki; Munakata, Kenzo; Takeishi, Toshiharu; Hara, Keisuke; Wada, Kouhei; Katekari, Kenichi; Inoue, Keita; Shinozaki, Yohei; Mochizuki, Kazuhiro; Tanaka, Masahiro; Uda, Tatsuhiko

    2011-10-01

    Recovery of tritium released into working areas in nuclear fusion plants is a key issue of safety. A large volume of air from tritium fuel cycle or vacuum vessel should be processed by air cleanup system (ACS). In ACS, tritium gas is oxidized by catalysts, and then tritiated water vapor is collected by adsorbents. This method can remove tritium effectively, whereas high throughput of air causes high-pressure drop in catalyst and adsorbent beds. In this study, the applicability of honeycomb-type adsorbents, which offers a useful advantage in terms of their low-pressure drop, to ACS was examined, in comparison with conventional pebble-type adsorbent. Honeycomb-type adsorbent causes far less pressure drop than pebble-type adsorbent beds. Adsorption capacity of water vapor on a honeycomb-type adsorbent is slightly lower than that on a pebble-type adsorbent, while adsorption rate of water vapor on honeycomb-type adsorbent is much higher than that of pebble-type adsorbent.

  7. 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

  8. Crystalline structures of alkylamide monolayers adsorbed on the surface of graphite.

    Science.gov (United States)

    Bhinde, Tej; Clarke, Stuart M; Phillips, Tamsin K; Arnold, Thomas; Parker, Julia E

    2010-06-01

    Synchrotron X-ray and neutron diffraction have been used to determine the two-dimensional crystalline structures of alkylamides adsorbed on graphite at submonolayer coverage. The calculated structures show that the plane of the carbon backbone of the amide molecules is parallel to the graphite substrate. The molecules form hydrogen-bonded dimers, and adjacent dimers form additional hydrogen bonds yielding extended chains. By presenting data from a number of members of the homologous series, we have identified that these chains pack in different arrangements depending on the number of carbons in the amide molecule. The amide monolayers are found to be very stable relative to other closely related alkyl species, a feature which is attributed to the extensive hydrogen bonding present in these systems. The characteristics of the hydrogen bonds have been determined and are found to be in close agreement with those present in the bulk materials.

  9. Anomalous Enhancement of Mechanical Properties in the Ammonia Adsorbed Defective Graphene

    Science.gov (United States)

    Ma, Fengxian; Jiao, Yalong; Gu, Yuantong; Bilic, Ante; Chen, Ying; Chen, Zhongfang; Du, Aijun

    2016-01-01

    Pure graphene is known as the strongest material ever discovered. However, the unavoidable defect formation in the fabrication process renders the strength of defective graphene much lower (~14%) than that of its perfect counterpart. By means of density functional theory computations, we systematically explored the effect of gas molecules (H2, N2, NH3, CO, CO2 and O2) adsorption on the mechanical strength of perfect/defective graphene. The NH3 molecule is found to play a dominant role in enhancing the strength of defective graphene by up to ~15.6%, while other gas molecules decrease the strength of graphene with varying degrees. The remarkable strength enhancement can be interpreted by the decomposition of NH3, which saturates the dangling bond and leads to charge redistribution at the defect site. The present work provides basic information for the mechanical failure of gas-adsorbed graphene and guidance for manufacturing graphene-based electromechanical devices. PMID:27667709

  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. Photoluminescent Detection of Dissolved Underwater Trace Explosives

    Directory of Open Access Journals (Sweden)

    Tye Langston

    2010-01-01

    Full Text Available A portable, rapid, and economical method for in situ trace explosive detection in aqueous solutions was demonstrated using photoluminescence. Using europium/thenoyltrifluoroacetone as the reagent, dissolved nitroglycerin was fluorescently tagged and detected in seawater solutions without sample preparation, drying, or preconcentration. The chemical method was developed in a laboratory setting and demonstrated in a flow-through configuration using lightweight, inexpensive, commercial components by directly injecting the reagents into a continually flowing seawater stream using a small amount of organic solvent (approximately 8% of the total solution. Europium's vulnerability to vibrational fluorescence quenching by water provided the mode of detection. Without nitroglycerin in the seawater solution, the reagent's fluorescence was quenched, but when dissolved nitroglycerin was present, it displaced the water molecules from the europium/thenoyltrifluoroacetone compound and restored fluorescence. This effort focused on developing a seawater sensor, but performance comparisons were made to freshwater. The method was found to perform better in freshwater and it was shown that certain seawater constituents (such as calcium have an adverse impact. However, the concentrations of these constituents are not expected to vary significantly from the natural seawater used herein.

  12. Trilinear analysis of thin-layer chromatography retention of 35 model compounds chromatographed on nine adsorbents with 20 pure solvents.

    Science.gov (United States)

    Komsta, Łukasz; Skibiński, Robert; Bezpalko, Natalia; Mielniczek, Aleksandra; Stępkowska, Barbara

    2016-11-01

    The RF value dataset of 35 model compounds, chromatographed with 20 pure solvents as the mobile phase each on nine adsorbents: RP2, RP8, RP18, alumina, cellulose, CN, DIOL, NH2 , and silica, was subjected to trilinear analysis with parallel factor analysis. The two-factor optimal model explained 87% of total information in this complex dataset. The first obtained score (trend) represents two features: the presence of hydrogen bonding and heteroatoms of solute and the mean elution force of the solvent. The second trend represents molecule size, aromaticity, and number of carbons, interconnected with presence of chlorine in mobile phase. The correlation between the scores and molecular descriptors were checked to interpret these trends quantitatively. The scores of adsorbents were slightly intercorrelated, showing NH2 , alumina, and cellulose as outliers from main adsorbents cloud. The obtained results suggest that molecular size and aromaticity, connected with chlorine atoms in mobile phase, is the second source of retention variability.

  13. Manipulation of adsorbed atoms and creation of new structures on room-temperature surfaces with a scanning tunneling microscope.

    Science.gov (United States)

    Whitman, L J; Stroscio, J A; Dragoset, R A; Celotta, R J

    1991-03-01

    A general method of manipulating adsorbed atoms and molecules on room-temperature surfaces with the use of a scanning tunneling microscope is described. By applying an appropriate voltage pulse between the sample and probe tip, adsorbed atoms can be induced to diffuse into the region beneath the tip. The field-induced diffusion occurs preferentially toward the tip during the voltage pulse because of the local potential energy gradient arising from the interaction of the adsorbate dipole moment with the electric field gradient at the surface. Depending upon the surface and pulse parameters, cesium (Cs) structures from one nanometer to a few tens of nanometers across have been created in this way on the (110) surfaces of gallium arsenide (GaAs) and indium antimonide (InSb), including structures that do not naturally occur.

  14. An NMR study of adsorbed helium films

    Science.gov (United States)

    Kent, Anthony Joseph

    The properties of sub-monolayer Helium-3 films adsorbed on two totally different but planar substrates, Mylar† film and exfoliated graphite have been studied using NMR. The nuclear magnetic relaxation times T1 and T 2 have been measured as functions of fractional monolayer completion, temperature, substrate plane orientation and Larmor frequency using a specially designed and constructed NMR spectrometer system. The results obtained with a Mylar film substrate are consistent3with the formation of patches of solid 3He at regions of preferential adsorption on the substrate. Measurements of T2 m very low coverage 3He films on exfoliated graphite also indicate that the adsorbate forms areas of relatively high density solid, in agreement with the thermodynamic analysis of Elgin and Goodstein. Finally, detailed measurements of T2 as a function of all of the above parameters at low areal densities will help us to characterise the relaxation processes for the fluid phase of 33He on exfoliated graphite. †Mylar is the tradename of poly(ethelene-terephthalate) film, marketed by Du Pont.

  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. TRMM project contamination control using molecular adsorbers

    Energy Technology Data Exchange (ETDEWEB)

    Straka, S.; Chen, P.; Thomson, S. [NASA Goddard Space Flight Center, Greenbelt, Maryland 20771 (United States); Bettini, R.; Triolo, J.; Carosso, N. [Swales and Associates, Inc., 5050 Powder Mill Road, Beltsville, Maryland 20705 (United States)

    1996-03-01

    The Tropical Rainfall Measuring Mission (TRMM) is a spacecraft under development by the National Aeronautics and Space Administration (NASA) and the National Space Development Agency of Japan (NASDA) and is scheduled for launch in August 1997. The spacecraft design includes the use of numerous optical instruments and the thermal control surfaces. In addition to the inherent contamination sensitivities of the optical and thermal systems, TRMM has had the added challenge of designing systems to function at a relatively low altitude (350 km), with solar exposure. Under these conditions, high atomic oxygen densities and potentially high levels of backscattered contamination (self-contamination), as well as UV photopolymerization effects, all pose major threats to sensitive TRMM elements. In considering the various contamination control paths to follow, the TRMM project management has opted for pursuing a relatively new, but very promising technology for the TRMM spacecraft in order to lower the on-orbit contamination levels. TRMM will be incorporating Molecular Adsorbers as part of the basic spacecraft design. This paper will summarize the TRMM requirements, describe the Molecular Adsorbers being fabricated for the mission, and discuss the expected benefits of this method of on-orbit contamination control. {copyright} {ital 1996 American Institute of Physics.}

  18. Ferromagnetic Ni decorated ordered mesoporous carbons as magnetically separable adsorbents for methyl orange

    Energy Technology Data Exchange (ETDEWEB)

    Liu Ningning [Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, School of Materials Science and Engineering, Shandong University, Jinan 250061 (China); Yin Longwei, E-mail: yinlw@sdu.edu.cn [Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, School of Materials Science and Engineering, Shandong University, Jinan 250061 (China); Zhang Luyuan; Wang Changbin; Lun Ning; Qi Yongxin; Wang Chengxiang [Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, School of Materials Science and Engineering, Shandong University, Jinan 250061 (China)

    2011-12-15

    Highlights: Black-Right-Pointing-Pointer Magnetically separable Ni-decorated ordered mesoporous carbon (OMC) was successfully synthesized. Black-Right-Pointing-Pointer The adsorption capacities for MO dyes on ordered mesoporous carbons, Ni-OMC and activated carbon powder were comparatively investigated. Black-Right-Pointing-Pointer The effects of surface area, pore structure, and Ni deposition on the absorption capacities for MO were investigated. Black-Right-Pointing-Pointer The ferromagnetic Ni decorated OMC can be easily dispersed in aqueous solution and removed by an external magnetic field. - Abstract: Magnetic ordered mesoporous carbons (OMCs) with Ni nanoparticle (average size: 10 nm) homogeneously modified on surfaces of OMCs were successfully fabricated via a facile casting route. The microstructure, pore size distribution, pore structure, and surface area of the synthesized OMCs and Ni decorated OMCs (Ni-OMCs) were characterized by X-ray diffraction, field emission scanning electron microscopy, high-resolution transmission electron microscopy and N{sub 2} sorption. The characterization by magnetic hysteresis loops suggests a ferromagnetic behavior for the Ni-OMCs samples with a magnetization saturation of 2.34 emu g{sup -1} at 300 K, high enough for magnetic separation. The ferromagnetic Ni-OMCs were used as magnetically separable high-performance adsorbents for methyl orange (MO). The adsorption capacities for MO on the Ni-OMCs as magnetically separable adsorbents were investigated comparatively with pristine OMCs and activated carbon powder (ACP). The results show that the adsorption capacities for MO on the OMCs and Ni-OMCs adsorbents could be well described according to Langmuir isotherm with MO molecule preferentially adsorbed in the structured mesopores, suggesting the adsorption type of monolayer coverage of MO dye onto the mesoporous samples. The effects of surface area, pore structure, and the Ni deposition on the adsorption capacities for MO

  19. Thermal explosion in oscillating ambient conditions

    Science.gov (United States)

    Novozhilov, Vasily

    2016-07-01

    Thermal explosion problem for a medium with oscillating ambient temperature at its boundaries is considered. This is a new problem in thermal explosion theory, not previously considered in a distributed system formulation, but important for combustion and fire science. It describes autoignition of wide range of fires (such as but not limited to piles of biosolids and other organic matter; storages of munitions, explosives, propellants) subjected to temperature variations, such as seasonal or day/night variation. The problem is considered in formulation adopted in classical studies of thermal explosion. Critical conditions are determined by frequency and amplitude of ambient temperature oscillations, as well as by a number of other parameters. Effects of all the parameters on critical conditions are quantified. Results are presented for the case of planar symmetry. Development of thermal explosion in time is also considered, and a new type of unsteady thermal explosion development is discovered where thermal runaway occurs after several periods of temperature oscillations within the medium.

  20. Numerical computations of explosions in gases

    Science.gov (United States)

    Chushkin, P. I.; Shurshalov, L. V.

    The development and the present-day state of the problem on numerical computations of explosions in gases are reviewed. In the first part, different one-dimensional cases are discussed: point explosion with counterpressure, blast-like expansion of volumes filled with a compressed hot gas, blast of charges of condensed explosive, explosion processes in real high-temperature air, in combustible detonating media and under action of other physical-chemical factors. In the second part devoted to two-dimensional flows, we consider explosion in the non-homogeneous atmosphere, blast of asymmetric charges, detonation in gas, explosion modelling of some cosmic phenomena (solar flares, the Tunguska meteorite). The survey includes about 110 works beginning with the first publications on the subject.

  1. Multi-colorimetric sensor array for detection of explosives in gas and liquid phase

    DEFF Research Database (Denmark)

    Kostesha, Natalie; Alstrøm, Tommy Sonne; Johnsen, C.;

    2011-01-01

    In the framework of the research project "Xsense" at the Technical University of Denmark (DTU) we are developing a simple colorimetric sensor array which can be useful in detection of explosives like DNT, TATP, HMX, RDX and identification of reagents needed for making homemade explosives. The tec......In the framework of the research project "Xsense" at the Technical University of Denmark (DTU) we are developing a simple colorimetric sensor array which can be useful in detection of explosives like DNT, TATP, HMX, RDX and identification of reagents needed for making homemade explosives....... The technology is based on an array of chemoselective compounds immobilized on a solid support. Upon exposure to the analyte in suspicion the colorimetric array changes color. Each chosen compound reacts chemo-selectively with analytes of interest. A change in a color signature indicates the presence of unknown...... explosives and volatile organic compounds (VOCs). We are working towards the selection of compounds that undergo color changes in the presence of explosives and VOCs, as well as the development of an immobilization method for the molecules. Digital imaging of the colorimetric array before and after exposure...

  2. Computer code to predict the heat of explosion of high energy materials

    Energy Technology Data Exchange (ETDEWEB)

    Muthurajan, H. [Armament Research and Development Establishment, Pashan, Pune 411021 (India)], E-mail: muthurajan_h@rediffmail.com; Sivabalan, R.; Pon Saravanan, N.; Talawar, M.B. [High Energy Materials Research Laboratory, Sutarwadi, Pune 411 021 (India)

    2009-01-30

    The computational approach to the thermochemical changes involved in the process of explosion of a high energy materials (HEMs) vis-a-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 ({delta}H{sub 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{sup 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.

  3. 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.

  4. 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.

  5. 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

  6. Explosively Bonded Gun Tube Liner Development

    Science.gov (United States)

    2015-04-01

    FOR OFFICIAL USE ONYLFGFF ARL-CR-0771 ● APR 2015 US Army Research Laboratory Explosively Bonded Gun Tube Liner Development...return it to the originator. ARL-CR-0771 ● APR 2015 US Army Research Laboratory Explosively Bonded Gun Tube Liner Development...COVERED (From - To) 12 January 2014–1 January 2015 4. TITLE AND SUBTITLE Explosively Bonded Gun Tube Liner Development 5a. CONTRACT NUMBER ORISE 1120

  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. Explosive Field Visualization Based on Image Fusion

    Institute of Scientific and Technical Information of China (English)

    ZHANG Wen-yao; JIANG Ling-shuang

    2009-01-01

    m the composite sequence. Experimental results show that the new images integrate the advantages of sources, effectively improve the visualization, and disclose more information about explosive field.

  9. Momentum transfer in indirect explosive drive

    Energy Technology Data Exchange (ETDEWEB)

    Kennedy, J.E.; Warnes, R.H. [Los Alamos National Lab., NM (United States); Cherry, C.R.; Cherry, C.R. Jr.; Fischer, S.H. [Sandia National Labs., Albuquerque, NM (United States)

    1996-07-01

    Material which is not in direct contact with detonating explosives may still be driven by the explosion through impact by driven material or by attachment to driven material. In such circumstances the assumption of inelastic collision permits estimation of the final velocity of an assemblage. Examples of the utility of this assumption are demonstrated through use of Gurney equations. The inelastic collision calculation may also be used for metal parts which are driven by explosives partially covering the metal. We offer a new discounting angle to account for side energy losses from laterally unconfined explosive charges in cases where the detonation wave travels parallel to the surface which is driven.

  10. 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...

  11. Removal of formaldehyde by adsorption and plasma treatment of mineral adsorbent

    Science.gov (United States)

    Saulich, K.; Müller, S.

    2013-01-01

    Formaldehyde is a harmful ambient air pollutant which can be produced by incomplete combustion processes, e.g. in power plants or automobiles. In this work a cycled adsorption and discharge process using mineral granulate in a packed bed dielectric barrier discharge plasma reactor was applied for formaldehyde (99 ppm) removal from gas streams. The mineral granulate used consisted of 80% halloysite and showed a good adsorption capacity for formaldehyde. In the discharge step, the adsorbed formaldehyde molecules were decomposed to COx and hydrocarbons in a N2 plasma at a low input discharge power of 2.2 W. The decomposition performance on adsorbed formaldehyde molecules was studied depending on space-time, a specific oxygen fraction of the carrier gas and the influence of temperature. With rising N2 space times in the discharge area, the total amount of decomposed formaldehyde molecules increased and the decomposition reaction mechanism shifted to CO2 formation. An oxygen fraction in the carrier gas further raised the oxidized amount of formaldehyde to CO2. The mineral granulate showed satisfied regeneration ability during the cycled plasma process.

  12. Mixed brush of chemically and physically adsorbed polymers under shear: Inverse transport of the physisorbed species

    Science.gov (United States)

    Pastorino, C.; Müller, M.

    2014-01-01

    We study mixed brushes under shear flow by molecular dynamics simulation with an explicit solvent. The primary brush is formed by chemically grafting polymers to a solid substrate, the secondary brush is comprised of shorter, physically end-adsorbed molecules that can laterally diffuse. By virtue of the immobility of the grafted end-points of the primary brush, its individual macromolecules perform a cyclic motion. If there is a well defined solvent-brush interface, this cyclic motion of the primary brush molecules will collectively result in the reversal of the flow inside of the primary brush. This backflow, linear in the shear rate, gives rise to the transport of the shorter, physically end-adsorbed molecules in the opposite direction of the solvent flow. We discuss which conditions are necessary to observe this counter-intuitive phenomenon. Comparing Poiseuille and Couette flow we demonstrate that the magnitude of the local shear rate at the brush-liquid interface dictates the cyclic motion and concomitant inversion of transport but that these universal effects are independent of the type of driving the flow.

  13. General phenomenology of underground nuclear explosions; Phenomenologie generale des explosions nucleaires souterraines

    Energy Technology Data Exchange (ETDEWEB)

    Derlich, S.; Supiot, F. [Commissariat a l' Energie Atomique, Bruyeres-le-Chatel (France). Centre d' Etudes

    1969-07-01

    An essentially qualitatively description is given of the phenomena related to underground nuclear explosions (explosion of a single unit, of several units in line, and simultaneous explosions). In the first chapter are described the phenomena which are common to contained explosions and to explosions forming craters (formation and propagation of a shock-wave causing the vaporization, the fusion and the fracturing of the medium). The second chapter describes the phenomena related to contained explosions (formation of a cavity with a chimney). The third chapter is devoted to the phenomenology of test explosions which form a crater; it describes in particular the mechanism of formation and the different types of craters as a function of the depth of the explosion and of the nature of the ground. The aerial phenomena connected with explosions which form a crater: shock wave in the air and focussing at a large distance, and dust clouds, are also dealt with. (authors) [French] On donne une description essentiellement qualitative des phenomenes lies aux explosions nucleaires souterraines (explosion d'un seul engin, d'engins en ligne et explosions simultanees). Dans un premier chapitre sont decrits les phenomenes communs aux explosions contenues et aux explosions formant un cratere (formation et propagation d'une onde de choc provoquant la vaporisation, la fusion et la fracturation du milieu). Le deuxieme chapitre decrit les phenomenes lies aux tirs contenus (formation d'une cavite et d'une cheminee). Le troisieme chapitre est consacre a la phenomenologie des tirs formant un cratere et decrit notamment le mecanisme de formation et les differents types de crateres en fonction de la profondeur d'explosion et de la nature du terrain. Les phenomenes aeriens lies aux explosions formant un cratere: onde de pression aerienne et focalisation a grande distance, nuages de poussieres, sont egalement abordes. (auteurs)

  14. 27 CFR 70.445 - Commerce in explosives.

    Science.gov (United States)

    2010-04-01

    ... 27 Alcohol, Tobacco Products and Firearms 2 2010-04-01 2010-04-01 false Commerce in explosives. 70... Cartridges, and Explosives § 70.445 Commerce in explosives. Part 55 of title 27 CFR contains the regulations..., explosives, (b) Permits for users who buy or transport explosives in interstate or foreign commerce,...

  15. 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...

  16. 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,...

  17. 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.

  18. Effect of Polarity of Activated Carbon Surface, Solvent and Adsorbate on Adsorption of Aromatic Compounds from Liquid Phase.

    Science.gov (United States)

    Goto, Tatsuru; Amano, Yoshimasa; Machida, Motoi; Imazeki, Fumio

    2015-01-01

    In this study, introduction of acidic functional groups onto a carbon surface and their removal were carried out through two oxidation methods and outgassing to investigate the adsorption mechanism of aromatic compounds which have different polarity (benzene and nitrobenzene). Adsorption experiments for these aromatics in aqueous solution and n-hexane solution were conducted in order to obtain the adsorption isotherms for commercial activated carbon (BAC) as a starting material, its two types of oxidized BAC samples (OXs), and their outgassed samples at 900 °C (OGs). Adsorption and desorption kinetics of nitrobenzene for the BAC, OXs and OGs in aqueous solution were also examined. The results showed that the adsorption of benzene molecules was significantly hindered by abundant acidic functional groups in aqueous solution, whereas the adsorbed amount of nitrobenzene on OXs gradually increased as the solution concentration increased, indicating that nitrobenzene can adsorb favourably on a hydrophilic surface due to its high dipole moment, in contrast to benzene. In n-hexane solution, it was difficult for benzene to adsorb on any sample owing to the high affinity between benzene and n-hexane solvent. On the other hand, adsorbed amounts of nitrobenzene on OXs were larger than those of OGs in n-hexane solution, implying that nitrobenzene can adsorb two adsorption sites, graphene layers and surface acidic functional groups. The observed adsorption and desorption rate constants of nitrobenzene on the OXs were lower than those on the BAC due to disturbance of diffusion by the acidic functional groups.

  19. DESORPTION OF VOCs FROM POLYMERIC ADSORBENTS UNDER MICROWAVE FIELD

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Desorption of volatile organic compounds (VOCs)from polymeric adsorbents by microwave was investigated experimentally. Two kinds of organic compounds, benzene and toluene,were separately used as adsorbates in this work. Results showed that the application of microwave to regenerate the polymeric adsorbents not only can get higher regeneration efficiency in comparison with the use of heat regeneration, but also make the temperatures of the fixed beds much lower than that when using the heat regeneratton The weaker the polarity of a polymeric adsorbent, the easier its regeneration was.

  20. Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates

    Science.gov (United States)

    Krautgasser, Konstantin; Panosetti, Chiara; Palagin, Dennis; Reuter, Karsten; Maurer, Reinhard J.

    2016-08-01

    Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a curvilinear coordinate system to describe global trial moves. This approach has recently been shown to be efficient in structure determination of clusters [C. Panosetti et al., Nano Lett. 15, 8044-8048 (2015)] and is here extended for its application to covalent, complex molecules and large adsorbates on surfaces. The employed automatically constructed delocalized internal coordinates are similar to molecular vibrations, which enhances the generation of chemically meaningful trial structures. By introducing flexible constraints and local translation and rotation of independent geometrical subunits, we enable the use of this method for molecules adsorbed on surfaces and interfaces. For two test systems, trans-β-ionylideneacetic acid adsorbed on a Au(111) surface and methane adsorbed on a Ag(111) surface, we obtain superior performance of the method compared to standard optimization moves based on Cartesian coordinates.

  1. Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates.

    Science.gov (United States)

    Krautgasser, Konstantin; Panosetti, Chiara; Palagin, Dennis; Reuter, Karsten; Maurer, Reinhard J

    2016-08-28

    Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a curvilinear coordinate system to describe global trial moves. This approach has recently been shown to be efficient in structure determination of clusters [C. Panosetti et al., Nano Lett. 15, 8044-8048 (2015)] and is here extended for its application to covalent, complex molecules and large adsorbates on surfaces. The employed automatically constructed delocalized internal coordinates are similar to molecular vibrations, which enhances the generation of chemically meaningful trial structures. By introducing flexible constraints and local translation and rotation of independent geometrical subunits, we enable the use of this method for molecules adsorbed on surfaces and interfaces. For two test systems, trans-β-ionylideneacetic acid adsorbed on a Au(111) surface and methane adsorbed on a Ag(111) surface, we obtain superior performance of the method compared to standard optimization moves based on Cartesian coordinates.

  2. 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.

  3. Static Charge Development on Explosives .

    Directory of Open Access Journals (Sweden)

    K. Raha

    1991-01-01

    Full Text Available Static charge development character of some of the important explosive crystals have been predicted on the basis of their crystal class and symmetry. Among the important mechanism of charge development, the piezoelectric and pyroelectric characters have been considered. Ammonium trinitrate, ammonium nitrate, m-dinitro-benzene, trinitro-toluene, styphnic acid, beeta-lead styphnate, 4,4'dinitro-dipheny1, a-hexamethylenetetranitramine, nitroguanidine, picric acid, dimethylnitramine, a-lead azide and beeta-lead azide are pyroelectric in nature, whereas pentaerythritol tetranitrate, picryliodide, hexamethylenetranitramine, tetranitromethane and trinitroethane are piezoelectric in nature.

  4. 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.

  5. 75 FR 1085 - Commerce in Explosives; List of Explosive Materials (2009R-18T)

    Science.gov (United States)

    2010-01-08

    ... [Federal Register Volume 75, Number 5 (Friday, January 8, 2010)] [Notices] [Pages 1085-1087] [FR Doc No: 2010-45] DEPARTMENT OF JUSTICE Bureau of Alcohol, Tobacco, Firearms and Explosives [Docket No. ATF 34N] Commerce in Explosives; List of Explosive Materials (2009R-18T) AGENCY: Bureau of...

  6. A structured approach to forensic study of explosions: The TNO Inverse Explosion Analysis tool

    NARCIS (Netherlands)

    Voort, M.M. van der; Wees, R.M.M. van; Brouwer, S.D.; Jagt-Deutekom, M.J. van der; Verreault, J.

    2015-01-01

    Forensic analysis of explosions consists of determining the point of origin, the explosive substance involved, and the charge mass. Within the EU FP7 project Hyperion, TNO developed the Inverse Explosion Analysis (TNO-IEA) tool to estimate the charge mass and point of origin based on observed damage

  7. Carbon Dioxide Capture Adsorbents: Chemistry and Methods.

    Science.gov (United States)

    Patel, Hasmukh A; Byun, Jeehye; Yavuz, Cafer T

    2016-12-21

    Excess carbon dioxide (CO2 ) emissions and their inevitable consequences continue to stimulate hard debate and awareness in both academic and public spaces, despite the widespread lack of understanding on what really is needed to capture and store the unwanted CO2 . Of the entire carbon capture and storage (CCS) operation, capture is the most costly process, consisting of nearly 70 % of the price tag. In this tutorial review, CO2 capture science and technology based on adsorbents are described and evaluated in the context of chemistry and methods, after briefly introducing the current status of CO2 emissions. An effective sorbent design is suggested, whereby six checkpoints are expected to be met: cost, capacity, selectivity, stability, recyclability, and fast kinetics.

  8. Trends in adsorbate induced core level shifts

    Science.gov (United States)

    Nilsson, Viktor; Van den Bossche, Maxime; Hellman, Anders; Grönbeck, Henrik

    2015-10-01

    Photoelectron core level spectroscopy is commonly used to monitor atomic and molecular adsorption on metal surfaces. As changes in the electron binding energies are convoluted measures with different origins, calculations are often used to facilitate the decoding of experimental signatures. The interpretation could in this sense benefit from knowledge on trends in surface core level shifts for different metals and adsorbates. Here, density functional theory calculations have been used to systematically evaluate core level shifts for (111) and (100) surfaces of 3d, 4d, and 5d transition metals upon CO, H, O and S adsorption. The results reveal trends and several non-intuitive cases. Moreover, the difficulties correlating core level shifts with charging and d-band shifts are underlined.

  9. Physisorption of DNA molecules on chemically modified single-walled carbon nanotubes with and without sonication.

    Science.gov (United States)

    Umemura, Kazuo; Ishibashi, Yu; Oura, Shusuke

    2016-09-01

    We investigated the physisorption phenomenon of single-stranded DNA (ssDNA) molecules onto two types of commercially available chemically functionalized single-walled carbon nanotubes (SWNTs) by atomic force microscopy (AFM) and agarose gel electrophoresis. We found that DNA molecules can adsorb on the water-soluble SWNT surfaces without sonication, although sonication treatment has been used for hybridization of DNA and SWNTs in many previous studies. Using our method, damage of DNA molecules by sonication can be avoided. On the other hand, the amount of DNA molecules adsorbed on SWNT surfaces increased when the samples were sonicated. This fact suggests that the sonication is effective not only at debundling of SWNTs, but also at assisting DNA adsorption. Furthermore, DNA adsorption was affected by the types of functionalized SWNTs. In the case of SWNTs functionalized with polyethylene glycol (PEG-SWNT), physisorption of ssDNA molecules was confirmed only by agarose-gel electrophoresis. In contrast, amino-terminated SWNTs (NH2-SWNTs) showed a change in the height distribution profile based on AFM observations. These results suggest that DNA molecules tended to adsorb to NH2-SWNT surfaces, although DNA molecules can also adsorb on PEG-SWNT surfaces. Our results revealed fundamental information for developing nanobiodevices using hybrids of DNA and SWNTs.

  10. 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.

  11. Isocyanide ligands adsorbed on metal surfaces: applications in catalysis, nanochemistry, and molecular electronics.

    Science.gov (United States)

    Angelici, Robert J; Lazar, Mihaela

    2008-10-20

    Knowledge of the coordination chemistry and reactivity of isocyanide ligands in transition-metal complexes forms the basis for understanding the adsorption and reactions of isocyanides on metal surfaces. In this overview, we explore reactions (often catalytic) of isocyanides adsorbed on metal surfaces that reflect their patterns of reactivity in metal complexes. We also examine applications of isocyanide adsorption to the stabilization of metal nanoparticles, the functionalization of metal electrodes, and the creation of conducting organic-metal junctions in molecule-scale electronic devices.

  12. 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.

  13. Spontaneous symmetry breaking and strong deformations in metal adsorbed graphene sheets

    Science.gov (United States)

    Jalbout, A. F.; Ortiz, Y. P.; Seligman, T. H.

    2013-03-01

    We study the adsorption of Li to graphene flakes simulated as aromatic molecules. Surprisingly the out of plane deformation is much stronger for the double adsorption from both sides to the same ring than for a single adsorption, although a symmetric solution seems possible. We thus have an interesting case of spontaneous symmetry breaking. While we cannot rule out a Jahn Teller deformation with certainty, this explanation seems unlikely and other options are discussed. We find a similar behavior for boron-nitrogen sheets, and also for other light alkalines as adsorbants.

  14. Theory and Monte-Carlo simulation of adsorbates on corrugated surfaces

    DEFF Research Database (Denmark)

    Vives, E.; Lindgård, P.-A.

    1993-01-01

    Phase transitions in systems of adsorbed molecules on corrugated surfaces are studied by means of Monte Carlo simulation. Particularly, we have studied the phase diagram of D2 on graphite as a function of coverage and temperature. We have demonstrated the existence of an intermediate gamma......-phase between the commensurate and incommensurate phase stabilized by defects. Special attention has been given to the study of the epitaxial rotation angles of the different phases. Available experimental data is in agreement with the simulations and with a general theory for the epitaxial rotation which takes...

  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. Quasielastic neutron scattering and molecular dynamics simulation studies of the melting transition in butane and hexane monolayers adsorbed on graphite

    DEFF Research Database (Denmark)

    Hervig, K.W.; Wu, Z.; Dai, P.

    1997-01-01

    Quasielastic neutron scattering experiments and molecular dynamics (MD) simulations have been used to investigate molecular diffusive motion near the melting transition of monolayers of flexible rod-shaped molecules. The experiments were conducted on butane and hexane monolayers adsorbed on an ex......Quasielastic neutron scattering experiments and molecular dynamics (MD) simulations have been used to investigate molecular diffusive motion near the melting transition of monolayers of flexible rod-shaped molecules. The experiments were conducted on butane and hexane monolayers adsorbed...... comparison with experiment, quasielastic spectra calculated from the MD simulations were analyzed using the same models and fitting algorithms as for the neutron spectra. This combination of techniques gives a microscopic picture of the melting process in these two monolayers which is consistent with earlier...

  17. 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.

  18. Gas explosion prediction using CFD models

    Energy Technology Data Exchange (ETDEWEB)

    Niemann-Delius, C.; Okafor, E. [RWTH Aachen Univ. (Germany); Buhrow, C. [TU Bergakademie Freiberg Univ. (Germany)

    2006-07-15

    A number of CFD models are currently available to model gaseous explosions in complex geometries. Some of these tools allow the representation of complex environments within hydrocarbon production plants. In certain explosion scenarios, a correction is usually made for the presence of buildings and other complexities by using crude approximations to obtain realistic estimates of explosion behaviour as can be found when predicting the strength of blast waves resulting from initial explosions. With the advance of computational technology, and greater availability of computing power, computational fluid dynamics (CFD) tools are becoming increasingly available for solving such a wide range of explosion problems. A CFD-based explosion code - FLACS can, for instance, be confidently used to understand the impact of blast overpressures in a plant environment consisting of obstacles such as buildings, structures, and pipes. With its porosity concept representing geometry details smaller than the grid, FLACS can represent geometry well, even when using coarse grid resolutions. The performance of FLACS has been evaluated using a wide range of field data. In the present paper, the concept of computational fluid dynamics (CFD) and its application to gas explosion prediction is presented. Furthermore, the predictive capabilities of CFD-based gaseous explosion simulators are demonstrated using FLACS. Details about the FLACS-code, some extensions made to FLACS, model validation exercises, application, and some results from blast load prediction within an industrial facility are presented. (orig.)

  19. 77 FR 55108 - Explosive Siting Requirements

    Science.gov (United States)

    2012-09-07

    ... trinitrotoluene (TNT) equivalents of less than or equal to 450 pounds. Although decreased, the revised separation... required separation distances for division 1.1 explosives and liquid propellants with TNT equivalents that... separation from a given net explosive weight (NEW) is one percent, which is an equivalent level of safety...

  20. Explosions inside Ejecta and Most Luminous Supernovae

    CERN Document Server

    Blinnikov, S I

    2008-01-01

    The extremely luminous supernova SN2006gy is explained in the same way as other SNIIn events: light is produced by a radiative shock propagating in a dense circumstellar envelope formed by a previous weak explosion. The problems in the theory and observations of multiple-explosion SNe IIn are briefly reviewed.

  1. Some analytical methods for explosives: Part 2

    Energy Technology Data Exchange (ETDEWEB)

    Selig, W.

    1965-12-08

    This report is the second compilation of methods for analyzing explosives. All the methods were developed for routine performance by techniques, and an attempt has therefore been made to keep them as simple as possible. Methods are presented for analyzing plastic-bonded explosives based on sym-cyclomethylenetetra-nitramine (HMX), based on viton in addition to HMX, and based on pentraerythritol tetranitrate (PETN).

  2. Explosion risks and consequences for tunnels

    NARCIS (Netherlands)

    Weerheijm, J.; Berg, A.C. van den

    2014-01-01

    Tunnel accidents with transports of dangerous goods may lead to explosions. Risk assessment for these accidents is complicated because of the low probability and the unknown, but disastrous effects expected. Especially the lack of knowledge on the strength of the explosion and the consequences for t

  3. 30 CFR 7.100 - Explosion tests.

    Science.gov (United States)

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Explosion tests. 7.100 Section 7.100 Mineral... Underground Coal Mines Where Permissible Electric Equipment is Required § 7.100 Explosion tests. (a) Test... agree. (ii) Remove all parts that do not contribute to the operation or ensure the...

  4. 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.

  5. Accelerator Analysis of Tributyltin Adsorbed onto the Surface of a Tributyltin Resistant Marine Pseudoalteromonas sp. Cell

    Directory of Open Access Journals (Sweden)

    Akira Kitamura

    2008-10-01

    Full Text Available Tributyltin (TBT released into seawater from ship hulls is a stable marine pollutant and obviously remains in marine environments. We isolated a TBT resistant marine Pseudoalteromonas sp. TBT1 from sediment of a ship’s ballast water. The isolate (109.3 ± 0.2 colony-forming units mL-1 adsorbed TBT in proportion to the concentrations of TBTCl externally added up to 3 mM, where the number of TBT adsorbed by a single cell was estimated to be 108.2. The value was reduced to about one-fifth when the lysozyme-treated cells were used. The surface of ethanol treated cells became rough, but the capacity of TBT adsorption was the same as that for native cells. These results indicate that the function of the cell surface, rather than that structure, plays an important role to the adsorption of TBT. The adsorption state of TBT seems to be multi-layer when the number of more than 106.8 TBT molecules is adsorbed by a single cell.

  6. Role of specific amine surface configurations for grafted surfaces: implications for nanostructured CO2 adsorbents.

    Science.gov (United States)

    Shimizu, Steven; Song, Changsik; Strano, Michael

    2011-03-15

    Amine-grafted porous materials that capture CO2 from emission streams have been considered to be potential alternatives to the more energy-intensive liquid amine systems currently employed. An underappreciated fact in the uptake mechanism of these materials is that under dry, anhydrous conditions each CO2 molecule must react with two adjacent amine groups to adsorb onto the surface, which makes the configuration of amine groups on the surface critically important. Using this chemical mechanism, we developed a semiempirical adsorption isotherm equation that allows straightforward computation of the adsorption isotherm from an arbitrary surface configuration of grafted amines for honeycomb, square, and triangular lattices. The model makes use of the fact that the distribution of amines with respect to the number of nearest neighbors, referred to as the z-histogram, along with the amine loading and equilibrium constant, uniquely determine the adsorption characteristics to a very good approximation. This model was used to predict the range of uptakes possible just through surface configuration, and it was used to fit experimental data in the literature to give a meaningful equilibrium constant and show how efficiently amines were utilized. We also demonstrate how the model can be utilized to design more efficient nanostructured adsorbents and polymer-based adsorbents. Recommendations for exploiting the role of surface configuration include the use of linear instead of branched polyamines, higher amine grafting densities, the use of flexible, less bulky, long, and rotationally free amine groups, and increased silanol densities.

  7. Direct determination of intermolecular structure of ethanol adsorbed in micropores using X-ray diffraction and reverse Monte Carlo analysis

    OpenAIRE

    Iiyama, Taku; Hagi, Kousuke; Urushibara, Takafumi; Ozeki, Sumio

    2009-01-01

    The intermolecular structure of C(2)H(5)OH molecules confined in slit-shaped graphitic micropore of activated carbon fiber was investigated by in situ X-ray diffraction (XRD) measurement and reverse Monte Carlo (RMC) analysis. The pseudo-3-dimensional intermolecular structure Of C(2)H(5)OH adsorbed in the micropores was determined by applying the RMC analysis to XRD data, assuming a simple slit-shaped space composed of double graphene sheets. The results were consistent with conventional Mont...

  8. 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

  9. 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.

  10. Mixed-matrix membrane adsorbers for protein separation

    NARCIS (Netherlands)

    Avramescu, Maria-Elena; Borneman, Zandrie; Wessling, Matthias

    2003-01-01

    The separation of two similarly sized proteins, bovine serum albumin (BSA) and bovine hemoglobin (Hb) was carried out using a new type of ion-exchange mixed-matrix adsorber membranes. The adsorber membranes were prepared by incorporation of various types of Lewatit ion-exchange resins into an ethyle

  11. Adsorbent Carbon Fabrics : New Generation Armour for Toxic Chemicals

    Directory of Open Access Journals (Sweden)

    K. Gurudatt

    1997-04-01

    Full Text Available Activated carbon in the form of a regular fabric obtained using viscose rayon precursor is a new generation adsorbent material having superior sorptional properties and is finding varied defence applications. Carbonisation and activation mechanisms and properties and applications of adsorbent carbort fibres made from viscose rayon precursor are reviewed in this paper.

  12. Hydrodynamics of Explosion Experiments and Models

    CERN Document Server

    Kedrinskii, Valery K

    2005-01-01

    Hydronamics of Explosion presents the research results for the problems of underwater explosions and contains a detailed analysis of the structure and the parameters of the wave fields generated by explosions of cord and spiral charges, a description of the formation mechanisms for a wide range of cumulative flows at underwater explosions near the free surface, and the relevant mathematical models. Shock-wave transformation in bubbly liquids, shock-wave amplification due to collision and focusing, and the formation of bubble detonation waves in reactive bubbly liquids are studied in detail. Particular emphasis is placed on the investigation of wave processes in cavitating liquids, which incorporates the concepts of the strength of real liquids containing natural microinhomogeneities, the relaxation of tensile stress, and the cavitation fracture of a liquid as the inversion of its two-phase state under impulsive (explosive) loading. The problems are classed among essentially nonlinear processes that occur unde...

  13. Morphomechanical Innovation Drives Explosive Seed Dispersal.

    Science.gov (United States)

    Hofhuis, Hugo; Moulton, Derek; Lessinnes, Thomas; Routier-Kierzkowska, Anne-Lise; Bomphrey, Richard J; Mosca, Gabriella; Reinhardt, Hagen; Sarchet, Penny; Gan, Xiangchao; Tsiantis, Miltos; Ventikos, Yiannis; Walker, Simon; Goriely, Alain; Smith, Richard; Hay, Angela

    2016-06-30

    How mechanical and biological processes are coordinated across cells, tissues, and organs to produce complex traits is a key question in biology. Cardamine hirsuta, a relative of Arabidopsis thaliana, uses an explosive mechanism to disperse its seeds. We show that this trait evolved through morphomechanical innovations at different spatial scales. At the organ scale, tension within the fruit wall generates the elastic energy required for explosion. This tension is produced by differential contraction of fruit wall tissues through an active mechanism involving turgor pressure, cell geometry, and wall properties of the epidermis. Explosive release of this tension is controlled at the cellular scale by asymmetric lignin deposition within endocarp b cells-a striking pattern that is strictly associated with explosive pod shatter across the Brassicaceae plant family. By bridging these different scales, we present an integrated mechanism for explosive seed dispersal that links evolutionary novelty with complex trait innovation. VIDEO ABSTRACT.

  14. [Explosion injuries - prehospital care and management].

    Science.gov (United States)

    Holsträter, Thorsten; Holsträter, Susanne; Rein, Daniela; Helm, Matthias; Hossfeld, Björn

    2013-11-01

    Explosion injuries are not restricted to war-like military conflicts or terrorist attacks. The emergency physician may also encounter such injuries in the private or industrial fields, injuries caused by fireworks or gas explosions. In such cases the injury patterns are especially complex and may consist of blunt and penetrating injuries as well as thermal damage. Emergency medical personnel must be prepared to cope with explosion trauma not only in individual cases but also in major casualty incidents (MCI). This necessitates a sound knowledge about the mechanisms and processes of an explosion as well as the particular pathophysiological relationships of explosion injuries in order to be able to initiate the best possible, guideline-conform trauma therapy.

  15. 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.

  16. A Study of Energy Partitioning Using A Set of Related Explosive Formulations

    Science.gov (United States)

    Lieber, Mark; Foster, Joseph C., Jr.; Stewart, D. Scott

    2011-06-01

    Condensed phase high explosives convert potential energy stored in the electro-magnetic field structure of complex molecules to kinetic energy during the detonation process. This energy is manifest in the internal thermodynamic energy and the translational flow of the products. Historically, the explosive design problem has focused on intramolecular stoichiometry providing prompt reactions based on transport physics at the molecular scale. Modern material design has evolved to approaches that employee intermolecular ingredients to alter the spatial and temporal distribution of energy release. CHEETA has been used to produce data for a set of fictitious explosive formulations based on C-4 to study the partitioning of the available energy between internal and flow energy in the detonation. The equation of state information from CHEETA has been used in ALE3D to develop an understanding of the relationship between variations in the formulation parameters and the internal energy cycle in the products.

  17. Explosion probability of unexploded ordnance: expert beliefs.

    Science.gov (United States)

    MacDonald, Jacqueline Anne; Small, Mitchell J; Morgan, M G

    2008-08-01

    This article reports on a study to quantify expert beliefs about the explosion probability of unexploded ordnance (UXO). Some 1,976 sites at closed military bases in the United States are contaminated with UXO and are slated for cleanup, at an estimated cost of $15-140 billion. Because no available technology can guarantee 100% removal of UXO, information about explosion probability is needed to assess the residual risks of civilian reuse of closed military bases and to make decisions about how much to invest in cleanup. This study elicited probability distributions for the chance of UXO explosion from 25 experts in explosive ordnance disposal, all of whom have had field experience in UXO identification and deactivation. The study considered six different scenarios: three different types of UXO handled in two different ways (one involving children and the other involving construction workers). We also asked the experts to rank by sensitivity to explosion 20 different kinds of UXO found at a case study site at Fort Ord, California. We found that the experts do not agree about the probability of UXO explosion, with significant differences among experts in their mean estimates of explosion probabilities and in the amount of uncertainty that they express in their estimates. In three of the six scenarios, the divergence was so great that the average of all the expert probability distributions was statistically indistinguishable from a uniform (0, 1) distribution-suggesting that the sum of expert opinion provides no information at all about the explosion risk. The experts' opinions on the relative sensitivity to explosion of the 20 UXO items also diverged. The average correlation between rankings of any pair of experts was 0.41, which, statistically, is barely significant (p= 0.049) at the 95% confidence level. Thus, one expert's rankings provide little predictive information about another's rankings. The lack of consensus among experts suggests that empirical studies

  18. Bio-regeneration of π-complexation desulfurization adsorbents

    Institute of Scientific and Technical Information of China (English)

    LI; Wangliang; XING; Jianmin; XIONG; Xiaochao; SHAN; Guob

    2005-01-01

    The coupling of adsorption desulfurization and biodesulfurization is a new approach to produce clean fuels. Sulfur compounds are firstly adsorbed on adsorbents, and then the adsorbents are regenerated by microbial conversion. π-Complexation adsorbent, Cu(Ⅰ)-Y, was obtained by ion exchanging Y-type zeolite with Cu2+ and then by auto-reduction in helium at 450℃ for 3 h. Dibenzothiophene (DBT) was used as a model compound. The effects of cell concentration, volume of oil phase, the ratio of aqueous phase to adsorbent on DBT desorption by a bacterium were studied. The amounts of DBT desorbed and 2-HBP produced can be apparently increased with addition of n-octane. BDS activity can be improved by increasing cell concentration and the ratio of water-to-adsorbent. 89% of DBT desorbed from the adsorbents can be converted to 2-HBP within 6 h and almost 100% within 24 h, when the volume ratio of oil-to-water was 1/5 mL/mL, the cell concentration was 60 g·L-1, and the ratio of adsorbent-to-oil was 0.03 g·mL-1. The amount of 2-HBP produced was strongly dependent on the volume ratio of oil-to- water, cell concentration and amount of adsorbent. Adsorption capacity of the regenerated adsorbent is 95% that of the fresh one after being desorbed with Pseudomonas delafieldii R-8, washed with n-octane, dried at 100℃ for 24 h and auto-reduced in He.

  19. Intermixed Adatom and Surface‐Bound Adsorbates in Regular Self‐Assembled Monolayers of Racemic 2‐Butanethiol on Au(111)

    DEFF Research Database (Denmark)

    Ouyang, Runhai; Yan, Jiawei; Jensen, Palle Skovhus;

    2015-01-01

    In situ scanning tunneling microscopy combined with density functional theory molecular dynamics simulations reveal a complex structure for the self‐assembled monolayer (SAM) of racemic 2‐butanethiol on Au(111) in aqueous solution. Six adsorbate molecules occupy a (10×√3)R30° cell organized as tw...

  20. The origin of relative intensity fluctuations in single-molecule tip-enhanced Raman spectroscopy.

    Science.gov (United States)

    Sonntag, Matthew D; Chulhai, Dhabih; Seideman, Tamar; Jensen, Lasse; Van Duyne, Richard P

    2013-11-13

    An explanation of the relative intensity fluctuations observed in single-molecule Raman experiments is described utilizing both single-molecule tip-enhanced Raman spectroscopy and time-dependent density functional theory calculations. No correlation is observed in mode to mode intensity fluctuations indicating that the changes in mode intensities are completely independent. Theoretical calculations provide convincing evidence that the fluctuations are not the result of diffusion, orientation, or local electromagnetic field gradients but rather are the result of subtle variations of the excited-state lifetime, energy, and geometry of the molecule. These variations in the excited-state properties will provide information on adsorbate-adsorbate and adsorbate-substrate interactions and may allow for inversion of experimental results to obtain these excited-state properties.

  1. Mass extinctions and supernova explosions

    CERN Document Server

    Korschinek, Gunther

    2016-01-01

    A nearby supernova (SN) explosion could have negatively influenced life on Earth, maybe even been responsible for mass extinctions. Mass extinction poses a significant extinction of numerous species on Earth, as recorded in the paleontologic, paleoclimatic, and geological record of our planet. Depending on the distance between the Sun and the SN, different types of threats have to be considered, such as ozone depletion on Earth, causing increased exposure to the Sun's ultraviolet radiation, or the direct exposure of lethal x-rays. Another indirect effect is cloud formation, induced by cosmic rays in the atmosphere which result in a drop in the Earth's temperature, causing major glaciations of the Earth. The discovery of highly intensive gamma ray bursts (GRBs), which could be connected to SNe, initiated further discussions on possible life-threatening events in Earth's history. The probability that GRBs hit the Earth is very low. Nevertheless, a past interaction of Earth with GRBs and/or SNe cannot be exclude...

  2. Nuclear explosives testing readiness evaluation

    Energy Technology Data Exchange (ETDEWEB)

    Valk, T.C.

    1993-09-01

    This readiness evaluation considers hole selection and characterization, verification, containment issues, nuclear explosive safety studies, test authorities, event operations planning, canister-rack preparation, site preparation, diagnostic equipment setup, device assembly facilities and processes, device delivery and insertion, emplacement, stemming, control room activities, readiness briefing, arming and firing, test execution, emergency response and reentry, and post event analysis to include device diagnostics, nuclear chemistry, and containment. This survey concludes that the LLNL program and its supporting contractors could execute an event within six months of notification, and a second event within the following six months, given the NET group`s evaluation and the following three restraints: (1) FY94 (and subsequent year) funding is essentially constant with FY93, (2) Preliminary work for the initial event is completed to the historical sic months status, (3) Critical personnel, currently working in dual use technologies, would be recallable as needed.

  3. Efficient adsorbents of nanoporous aluminosilicate monoliths for organic dyes from aqueous solution.

    Science.gov (United States)

    El-Safty, Sherif A; Shahat, Ahmed; Awual, Md Rabiul

    2011-07-01

    Growing public awareness on the potential risk to humans of toxic chemicals in the environment has generated demand for new and improved methods for toxicity assessment and removal, rational means for health risk estimation. With the aim of controlling nanoscale adsorbents for functionality in molecular sieving of organic pollutants, we fabricated cubic Im3m mesocages with uniform entrance and large cavity pores of aluminosilicates as highly promising candidates for the colorimetric monitoring of organic dyes in an aqueous solution. However, a feasible control over engineering of three-dimensional (3D) mesopore cage structures with uniform entrance (~5 nm) and large cavity (~10 nm) allowed the development of nanoadsorbent membranes as a powerful tool for large-quantity and high-speed (in minutes) adsorption/removal of bulk molecules such as organic dyes. Incorporation of high aluminum contents (Si/Al=1) into 3D cubic Im3m cage mesoporous silica monoliths resulted in small, easy-to-use optical adsorbent strips. In such adsorption systems, natural surfaces of active acid sites of aluminosilicate strips strongly induced both physical adsorption of chemically responsive dyes and intraparticle diffusion into cubic Im3m mesocage monoliths. Results likewise indicated that although aluminosilicate strips with low Si/Al ratios exhibit distortion in pore ordering and decrease in surface area and pore volume, enhancement of both molecular converges and intraparticle diffusion onto the network surfaces and into the pore architectures of adsorbent membranes was achieved. Moreover, 3D mesopore cage adsorbents are reversible, offering potential for multiple adsorption assays.

  4. A molecular dynamics study on the transport of a charged biomolecule in a polymeric adsorbent medium and its adsorption onto a charged ligand.

    Science.gov (United States)

    Riccardi, E; Wang, J-C; Liapis, A I

    2010-08-28

    The transport of a charged adsorbate biomolecule in a porous polymeric adsorbent medium and its adsorption onto the covalently immobilized ligands have been modeled and investigated using molecular dynamics modeling and simulations as the third part of a novel fundamental methodology developed for studying ion-exchange chromatography based bioseparations. To overcome computational challenges, a novel simulation approach is devised where appropriate atomistic and coarse grain models are employed simultaneously and the transport of the adsorbate is characterized through a number of locations representative of the progress of the transport process. The adsorbate biomolecule for the system studied in this work changes shape, orientation, and lateral position in order to proceed toward the site where adsorption occurs and exhibits decreased mass transport coefficients as it approaches closer to the immobilized ligand. Furthermore, because the ligands are surrounded by counterions carrying the same type of charge as the adsorbate biomolecule, it takes the biomolecule repeated attempts to approach toward a ligand in order to displace the counterions in the proximity of the ligand and to finally become adsorbed. The formed adsorbate-ligand complex interacts with the counterions and polymeric molecules and is found to evolve slowly and continuously from one-site (monovalent) interaction to multisite (multivalent) interactions. Such a transition of the nature of adsorption reduces the overall adsorption capacity of the ligands in the adsorbent medium and results in a type of surface exclusion effect. Also, the adsorption of the biomolecule also presents certain volume exclusion effects by not only directly reducing the pore volume and the availability of the ligands in the adjacent regions, but also causing the polymeric molecules to change to more compact structures that could further shield certain ligands from being accessible to subsequent adsorbate molecules. These

  5. 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.

  6. 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.

  7. Quantum transport simulation scheme including strong correlations and its application to organic radicals adsorbed on gold

    Science.gov (United States)

    Droghetti, Andrea; Rungger, Ivan

    2017-02-01

    We present a computational method to quantitatively describe the linear-response conductance of nanoscale devices in the Kondo regime. This method relies on a projection scheme to extract an Anderson impurity model from the results of density functional theory and nonequilibrium Green's functions calculations. The Anderson impurity model is then solved by continuous-time quantum Monte Carlo. The developed formalism allows us to separate the different contributions to the transport, including coherent or noncoherent transport channels, and also the quantum interference between impurity and background transmission. We apply the method to a scanning tunneling microscope setup for the 1,3,5-triphenyl-6-oxoverdazyl (TOV) stable radical molecule adsorbed on gold. The TOV molecule has one unpaired electron, which when brought in contact with metal electrodes behaves like a prototypical single Anderson impurity. We evaluate the Kondo temperature, the finite-temperature spectral function, and transport properties, finding good agreement with published experimental results.

  8. Conformation of adsorbed bovine serum albumin governing its desorption behavior at alumina-water interfaces.

    Science.gov (United States)

    Urano, H; Fukuzaki, S

    2000-01-01

    The mode of initial adsorption of bovine serum albumin (BSA) onto positively charged Al2O3 particles was studied as a function of surface coverage (theta). The adsorption isotherm of BSA exhibited saturation (theta = 1) and the existence of an inflection point at theta of 0.82. The relative numbers of ionic groups on a BSA molecule interacting with the Al2O3 surface at various theta were monitored by measuring the relative adsorption density of H+ and OH-, ([gamma(H+) - gamma(OH-)]), for BSA-adsorbed Al2O3 using potentiometric titration. The [gamma(H+) - gamma(OH-)] curves for Al2O3, BSA, and BSA-adsorbed Al2O3 at various KNO3 concentrations showed a common intersection point (cip) which was the pH giving the acid-base equivalence point, respectively. Compared with the cip's of Al2O3 (5.6) and BSA (5.2), the cip's of BSA-adsorbed Al2O3 were situated at points corresponding to more alkaline pH values over the theta range of 0.13 to 1.0. These results suggested that negatively charged groups, mainly carboxyl groups, on the BSA molecule electrostatically interacted with the Al2O3 surface. The degree of shift in the cip increased gradually with increasing theta from 0.13 to 0.70, while it decreased markedly over the theta range of 0.82 to 1.0. The variation in the cip reflected the change in the total number of ion pairs formed between BSA molecules and Al2O3. The initial rates of BSA desorption during alkali cleaning were low and almost constant over the theta range of 0.13 to 0.70, but increased markedly at theta higher than 0.82. It is suggested that the conformational changes of BSA adsorbed on Al2O3, involving changes in the relative magnitude of electrostatic interaction forces, occur discretely at theta of approximately 0.8.

  9. Atomic force microscopy evidence for conformational changes of fibronectin adsorbed on unmodified and sulfonated polystyrene surfaces.

    Science.gov (United States)

    Kowalczyńska, Hanna M; Kołos, Robert; Nowak-Wyrzykowska, Małgorzata; Dobkowski, Jacek; Elbaum, Danek; Szczepankiewicz, Andrzej; Kamiński, Jarosław

    2009-12-15

    The effect of polystyrene surface polarity on the conformation of adsorbed fibronectin (FN) has been studied with atomic force microscopy. We demonstrated that bare sulfonated and nonsulfonated polystyrene surfaces featured similar topographies. After the FN adsorption, direct comparison of both types of substrata revealed drastically different topographies, roughness values, and also cell-adhesive properties. This was interpreted in terms of FN conformational changes induced by the surface polarity. At high-solute FN concentrations the multilayer FN adsorption took place resulting, for the sulfonated substratum, in an increase of surface roughness, whereas for the nonsulfonated one the roughness was approximately stable. Conversely, the FN conformation characteristic for the first saturative layer tended to be conserved in the consecutive layers, as evidenced by height histograms. The height of individual FN molecules indicated, consonantly with the derived thickness of the adsorbed protein layer (the latter value being 1.4 nm and 0.6 nm, respectively, for an unmodified and sulfonated polystyrene surface), that molecules are flattened on polar surfaces and more compact on nonsulfonated ones. It was also demonstrated that the FN adsorption and conformation on polymeric substrata, and hence the resultant cell-adhesive properties, depended on the chemistry of the original surface rather than on its topography. Our results also demonstrated the ability of surface polarity to influence the protein conformation and its associated biological activity.

  10. 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.

  11. SERS and DFT study of p-hydroxybenzoic acid adsorbed on colloidal silver particles.

    Science.gov (United States)

    Chen, Y; Chen, S J; Li, S; Wei, J J

    2015-10-16

    In this study, normal Raman spectra of p—hydroxybenzoic acid (PHBA) powder and its surface—enhanced Raman scattering (SERS) spectra in silver colloidal solutions were measured under near infrared excitation conditions. In theoretical calculation, two models of PHBA adsorbed on the surfaces of silver nanoparticles were established. The Raman frequencies of these two models using density functional theory (DFT) method were calculated, and compared with the experimental results. It was found that the calculated Raman frequencies were in good agreement with experimental values, which indicates that there are two enhanced mechanism physical (electromagnetic, EM) enhancement and chemical (charge—transfer, CT) enhancement, in silver colloidal solutions regarding SERS effect. Furthermore, from high—quality SERS spectrum of PHBA obtained in silver colloids, we inferred that PHBA molecules in silver colloids adsorb onto the metal surfaces through carboxyl at a perpendicular orientation. The combination of SERS spectra and DFT calculation is thus useful for studies of the adsorption—orientation of a molecule on a metal colloid.

  12. Mercury adsorption properties of sulfur-impregnated adsorbents

    Science.gov (United States)

    Hsi, N.-C.; Rood, M.J.; Rostam-Abadi, M.; Chen, S.; Chang, R.

    2002-01-01

    Carbonaceous and noncarbonaceous adsorbents were impregnated with elemental sulfur to evaluate the chemical and physical properties of the adsorbents and their equilibrium mercury adsorption capacities. Simulated coal combustion flue gas conditions were used to determine the equilibrium adsorption capacities for Hg0 and HgCl2 gases to better understand how to remove mercury from gas streams generated by coal-fired utility power plants. Sulfur was deposited onto the adsorbents by monolayer surface deposition or volume pore filling. Sulfur impregnation increased the total sulfur content and decreased the total and micropore surface areas and pore volumes for all of the adsorbents tested. Adsorbents with sufficient amounts of active adsorption sites and sufficient microporous structure had mercury adsorption capacities up to 4,509 ??g Hg/g adsorbent. Elemental sulfur, organic sulfur, and sulfate were formed on the adsorbents during sulfur impregnation. Correlations were established with R2>0.92 between the equilibrium Hg0/HgCl2 adsorption capacities and the mass concentrations of elemental and organic sulfur. This result indicates that elemental and organic sulfur are important active adsorption sites for Hg0 and HgCl2.

  13. Methane Recovery from Gaseous Mixtures Using Carbonaceous Adsorbents

    Science.gov (United States)

    Buczek, Bronisław

    2016-06-01

    Methane recovery from gaseous mixtures has both economical and ecological aspect. Methane from different waste gases like mine gases, nitrogenated natural gases and biogases can be treated as local source for production electric and heat energy. Also occurs the problem of atmosphere pollution with methane that shows over 20 times more harmful environmental effect in comparison to carbon dioxide. One of the ways utilisation such gases is enrichment of methane in the PSA technique, which requires appropriate adsorbents. Active carbons and carbon molecular sieve produced by industry and obtained in laboratory scale were examined as adsorbent for methane recuperation. Porous structure of adsorbents was investigated using densimetry measurements and adsorption of argon at 77.5K. On the basis of adsorption data, the Dubinin-Radushkevich equation parameters, micropore volume (Wo) and characteristics of energy adsorption (Eo) as well as area micropores (Smi) and BET area (SBET) were determined. The usability of adsorbents in enrichment of the methane was evaluated in the test, which simulate the basic stages of PSA process: a) adsorbent degassing, b) pressure raise in column by feed gas, c) cocurrent desorption with analysis of out flowing gas. The composition of gas phase was accepted as the criterion of the suitability of adsorbent for methane separation from gaseous mixtures. The relationship between methane recovery from gas mixture and texture parameters of adsorbents was found.

  14. Synthesis, Structure and Reactivity of Molecules Attached to Electrode Surfaces.

    Science.gov (United States)

    2014-09-26

    Structure and Reactivity of Molecules Attached to Electrode Surfaces", AFOSR #81-0149 III. REPORTING PERIOD: April 15, 1981 through April 14, 1985 IV...Adsorption .... ............... 17 9. Effect of Surface Roughness on Adsorbate Orientation and Reactivity . 20 10. Ordered/ Disordered Packing in Chemisorbed... reactivity only when present in the edge-pendant orientation. Clearly, molecular orientation (i.e., mode of +. .4 o,, -12- attachment to the surface) is a

  15. Novel adhesive properties of poly(ethylene-oxide) adsorbed nanolayers

    Science.gov (United States)

    Zeng, Wenduo

    Solid-polymer interfaces play crucial roles in the multidisciplinary field of nanotechnology and are the confluence of physics, chemistry, biology, and engineering. There is now growing evidence that polymer chains irreversibly adsorb even onto weakly attractive solid surfaces, forming a nanometer-thick adsorbed polymer layer ("adsorbed polymer nanolayers"). It has also been reported that the adsorbed layers greatly impact on local structures and properties of supported polymer thin films. In this thesis, I aim to clarify adhesive and tribological properties of adsorbed poly(ethylene-oxide) (PEO) nanolayers onto silicon (Si) substrates, which remain unsolved so far. The adsorbed nanolayers were prepared by the established protocol: one has to equilibrate the melt or dense solution against a solid surface; the unadsorbed chains can be then removed by a good solvent, while the adsorbed chains are assumed to maintain the same conformation due to the irreversible freezing through many physical solid-segment contacts. I firstly characterized the formation process and the surface/film structures of the adsorbed nanolayers by using X-ray reflectivity, grazing incidence X-ray diffraction, and atomic force microscopy. Secondly, to compare the surface energy of the adsorbed layers with the bulk, static contact angle measurements with two liquids (water and glycerol) were carried out using a optical contact angle meter equipped with a video camera. Thirdly, I designed and constructed a custom-built adhesion-testing device to quantify the adhesive property. The experimental results provide new insight into the microscopic structure - macroscopic property relationship at the solid-polymer interface.

  16. Study on Property of Desensitized Explosive Film

    Institute of Scientific and Technical Information of China (English)

    李国新; 王晓丽; 焦清介; 刘淑珍

    2004-01-01

    The mechanical sensitivity, the critical thickness of detonation wave propagation and detonation velocity of desensitized PETN film were studied by experiments. The relationship between the mass of desensitizer paraffin wax and the friction sensitivity of desensitized PETN film was tested. According to the microstructure of film, the function of desensitizer was explained. It was proved that the explosive film could make explosive element micromation and kept its inherence properties by the result of testing the propagating critical dimension of the desensitized PETN film detonation wave. The explosive velocity of confined desensitized PETN film was tested by the multiplex optical fibre.

  17. Thermodynamic Model of Afterburning in Explosions

    Energy Technology Data Exchange (ETDEWEB)

    Kuhl, A L; Howard, M; Fried, L

    2003-04-23

    Thermodynamic states encountered during afterburning of explosion products gases in air were analyzed with the Cheetah code. Results are displayed in the form of Le Chatelier diagrams: the locus of states of specific internal energy versus temperature, for six different condensed explosives charges. Accuracy of the results was confirmed by comparing the fuel and products curves with the heats of detonation and combustion, and species composition as measured in bomb calorimeter experiments. Results were fit with analytic functions u = f ( T ) suitable for specifying the thermodynamic properties required for gas-dynamic models of afterburning in explosions.

  18. Explosive Detection and Identification by PGNAA

    Energy Technology Data Exchange (ETDEWEB)

    E.H. Seabury; A.J. Caffrey

    2004-11-01

    The goal of this project was to determine the feasibility of using field-portable prompt gamma-ray neutron activation analysis (PGNAA) to detect and identify explosives in improvised nuclear devices (INDs). The studies were carried out using the Monte Carlo N-Particle (MCNP) code developed at Los Alamos National Laboratory. The model results were tested experimentally using explosive simulants and the PINS PGNAA system developed at Idaho National Engineering and Environmental Laboratory (INEEL). The results of the MCNP calculations and PINS measurements are presented in this report. The calculations and measurements were in good agreement and indicate that most explosives are readily distinguishable from one another.

  19. On the Violence of High Explosive Reactions

    Energy Technology Data Exchange (ETDEWEB)

    Tarver, C M; Chidester, S K

    2004-02-09

    High explosive reactions can be caused by three general energy deposition processes: impact ignition by frictional and/or shear heating; bulk thermal heating; and shock compression. The violence of the subsequent reaction varies from benign slow combustion to catastrophic detonation of the entire charge. The degree of violence depends on many variables, including the rate of energy delivery, the physical and chemical properties of the explosive, and the strength of the confinement surrounding the explosive charge. The current state of experimental and computer modeling research on the violence of impact, thermal, and shock-induced reactions is reviewed.

  20. Water waves generated by underwater explosion

    CERN Document Server

    Mehaute, Bernard Le

    1996-01-01

    This is the first book on explosion-generated water waves. It presents the theoretical foundations and experimental results of the generation and propagation of impulsively generated waves resulting from underwater explosions. Many of the theories and concepts presented herein are applicable to other types of water waves, in particular, tsunamis and waves generated by the fall of a meteorite. Linear and nonlinear theories, as well as experimental calibrations, are presented for cases of deep and shallow water explosions. Propagation of transient waves on dissipative, nonuniform bathymetries to

  1. The Electrochemical Properties of Thionine Adsorbed Monolayer on Gold Electrode

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    A gold electrode modified with adsorbed thionine monolayer was investigated with ac impedance and cyclic voltammetry method. It was found therewere some different redox properties for the adsorbed thionine depended on the different potential scanning rate. At the slower potential scanning rate (10 mV@s-1), the dimer of thionine appeared and possessed the catalytic activity for the oxidation of ascorbic acid.The underpotential deposition (UPD) and the bulk deposition of Cu2+ were also employed to investigate the monolayer of adsorbed thionine.

  2. ADSORPTION OF PHENYLACETIC ACID ON MACROPOROUS POLYMERIC ADSORBENTS

    Institute of Scientific and Technical Information of China (English)

    PANBingcai; CHENJinlong; 等

    2002-01-01

    Several macroporous polymeric adsorbents(NDA-999,XAD-8,X-5 and XAD-2)were emplyed in the study to adsorb phenylacetic acid from aqueous solution.Effect of salt and ambient temperature on adsorption was studied using NDA-999 adsorbent and the adsorption process conforms to Freundlich′s model reasonably.Adsorption dynamics were conducted in batch experiments in order to make clear the mechanism of adsorption process.It is proved that the squared driving force mass transfer model can be adopted to elucidate the process.The treatment process of industrial wastewater containing high strength of phenylacetic acid was proposed for cleaner production of phenylacetic acid.

  3. ADSORPTION OF PHENYLACETIC ACID ON MACROPOROUS POLYMERIC ADSORBENTS

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    Several macroporous polymeric adsorbents (NDA-999, XAD-8, X-5 and XAD-2) wereemployed in the study to adsorb phenylacetic acid from aqueous solution. Effect of salt and ambienttemperature on adsorption was studied using NDA-999 adsorbent and the adsorption processconforms to Freundlich's model reasonably. Adsorption dynamics were conducted in batchexperiments in order to make clear the mechanism of adsorption process. It is proved that thesquared driving force mass transfer model can be adopted to elucidate the process. The treatmentprocess of industrial wastewater containing high strength of phenylacetic acid was proposed forcleaner production of phenylacetic acid.

  4. [Study on LDL adsorbent modified by lauric acid].

    Science.gov (United States)

    Cong, Haixia; Du, Longbing; Fang, Bo; You, Chao

    2010-06-01

    A hydrophobic low-density lipoprotein cholesterol (LDL-C) adsorbent was synthesized with lauric acid and chitosan. The condition for adsorption was obtained by investigating the influence of adsorbent amount and adsorption time. The results of adsorption in vitro showed that the average adsorption rates for total cholesterol (TC), LDL-C, high-density lipoprotein cholesterol (HDL-C) and total protein (TP) were 47.7%, 84.7%, 18.1% and 5.9% respectively. The adsorbent possesses good selectivity in removing LDL-C.

  5. Preparation and Characterization of Impurely Irrigated Soil Adsorbent from Beaches

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    [Objective]We aimed to study the preparation methods of impurely irrigated soil adsorbent from beaches,as well as its ability to absorb phenol.[Method]Using hydrochloric acid as activator,we compared the influences of various soil adsorbents on the adsorption of phenol through the desired orthogonal tests where the usage of saw dust,concentration of hydrochloric acid,liquid-solid ratio and carbonization temperature varied.Afterwards,we characterized this soil adsorbent.[Result]The optimal conditions for pre...

  6. Probing the photochemistry of chemisorbed oxygen on TiO2(110) with Kr and other co-adsorbates

    Energy Technology Data Exchange (ETDEWEB)

    Petrik, Nikolay G.; Kimmel, Gregory A.

    2014-02-14

    Weakly bound (physisorbed) atoms and molecules such as Ar, Kr, Xe, CO, CH4, CH3OH, CO2 and N2 are used to probe the photochemical interactions of O2 on rutile TiO2(110). UV irradiation of chemisorbed O2 along with the physisorbed probe species leads to photon-stimulated desorption (PSD) of Ar, Kr, CO, CH4 and N2. Without co-adsorbed O2, the PSD yields of the probe species are very low or not observed. No PSD was observed for CO2, N2O, CH3OH and the PSD yield for Xe is very low compared to the other probe atoms or molecules. The angular distribution of the photo-desorbing Kr, which is broad and cosine, is quite different from the O2 PSD angular distribution, which is sharply peaked along the surface normal. The Kr PSD yields increase with increasing coverage of Kr and of chemisorbed O2. We propose a mechanism for the observed phenomena where the chemisorbed O2 serves as photoactive center, excited via electronic excitations (electrons and/or holes) created in the TiO2 substrate by UV photon irradiation. The photo-excited O2 may transfer its energy to neighboring co-adsorbed atom or molecule resulting in desorption of the latter. Simple momentum transfer considerations suggest that heavier adsorbates (like Xe) and adsorbates with higher binding energy (like CO2) should desorb less efficiently according to the proposed mechanism. Various forms of chemisorbed O2 appeared photoactive in such stimulated desorption of Kr atoms: molecular anions (O22-, O2-), adatoms (Oa), and others. The observed phenomenon provides a new tool for study of photocatalysis.

  7. Rotationally resolved infrared spectra of the explosive bouquet compounds associated with C-4 explosives

    Science.gov (United States)

    Clasp, Trocia N.; Johnson, Tiffani; Sullivan, Michael N.; Reeve, Scott W.

    2011-05-01

    The explosive material known as Composition C4, or simply C4, is an RDX based military grade explosive. RDX itself possesses a negligible vapor pressure at room temperature suggesting it is not a good target for conventional instruments designed to detect vapor phase chemical compounds. Recent research with canines has indicated that a better approach for detecting explosive vapors such as C4 is to focus on a characteristic mixture of impurities associated with the material. These characteristic mixtures of impurity vapors are referred to by canine researchers as the explosive bouquet and are fairly unique to the specific energetic material. In this paper, we will examine and report rotationally resolved infrared spectral signatures for the known compounds comprising the explosive bouquet for C4 based explosives including isobutylene, 2-ethyl-1-hexanol and cyclohexanone.

  8. Adsorption and oxidation of formaldehyde on a polycrystalline Pt film electrode: An in situ IR spectroscopy search for adsorbed reaction intermediates

    Directory of Open Access Journals (Sweden)

    Zenonas Jusys

    2014-05-01

    Full Text Available As part of a mechanistic study of the electrooxidation of C1 molecules we have systematically investigated the dissociative adsorption/oxidation of formaldehyde on a polycrystalline Pt film electrode under experimental conditions optimizing the chance for detecting weakly adsorbed reaction intermediates. Employing in situ IR spectroscopy in an attenuated total reflection configuration (ATR-FTIRS with p-polarized IR radiation to further improve the signal-to-noise ratio, and using low reaction temperatures (3 °C and deuterium substitution to slow down the reaction kinetics and to stabilize weakly adsorbed reaction intermediates, we could detect an IR absorption band at 1660 cm−1 characteristic for adsorbed formyl intermediates. This assignment is supported by an isotope shift in wave number. Effects of temperature, potential and deuterium substitution on the formation and disappearance of different adsorbed species (COad, adsorbed formate, adsorbed formyl, are monitored and quantified. Consequences on the mechanism for dissociative adsorption and oxidation of formaldehyde are discussed.

  9. Steam explosion pretreatment of softwood: the effect of the explosive decompression on enzymatic digestibility

    OpenAIRE

    Pielhop, Thomas; Amgarten, Janick; von Rohr, Philipp Rudolf; Studer, Michael H.

    2016-01-01

    Background Steam explosion pretreatment has been examined in many studies for enhancing the enzymatic digestibility of lignocellulosic biomass and is currently the most common pretreatment method in commercial biorefineries. The information available about the effect of the explosive decompression on the biochemical conversion is, however, very limited, and no studies prove that the latter is actually enhanced by the explosion. Hence, it is of great value to discern between the effect of the ...

  10. 30 CFR 77.1300 - Explosives and blasting.

    Science.gov (United States)

    2010-07-01

    ... 30 Mineral Resources 1 2010-07-01 2010-07-01 false Explosives and blasting. 77.1300 Section 77... Explosives and Blasting § 77.1300 Explosives and blasting. (a) No explosives, blasting agent, detonator, or any other related blasting device or material shall be stored, transported, carried, handled,...

  11. Dynamics of CO 2 Adsorption on Amine Adsorbents. 2. Insights Into Adsorbent Design

    KAUST Repository

    Bollini, Praveen

    2012-11-21

    Packed bed breakthrough experiments are reported for commercial zeolite 13X and 3-aminopropyl-functionalized SBA-15 silica materials with three different amine loadings. Mass and heat transfer dynamics for all four materials are modeled successfully. Amine adsorbents with open pores are found to exhibit faster mass diffusion rates compared to zeolite 13X. When amine loading is increased by coupling aminopropyl groups, premature breakthrough combined with a long tail is observed. Contrary to conventional physisorbants, finite heat losses to the column wall do not explain the long breakthrough tail. A rate model that accounts for heterogeneity in diffusion was found to accurately capture the breakthrough shape of the high loading material. Batch uptake measurements support the hypothesis that slow diffusion through the polymer phase is what hampers adsorption kinetics in the high amine loading adsorbent. The results emphasize the importance of designing materials that are not overloaded with amine sites, as excessive amine loadings can lead to depressed adsorption kinetics and premature column breakthrough. © 2012 American Chemical Society.

  12. Compendium of Nitromethane Data Relevant to the Tactical Explosive System (TEXS) Program

    Science.gov (United States)

    1989-04-01

    retained is rapidly metabolized through oxidative cleavage of the molecule, with generation of nitrite ion and aldehyde formation. Intermedi- ate nitrite... cigarette contained 0.53 pg NM. 516/749 "Hazardous Chemicals Data Book," G. Weiss, editor, Hoyes Data Corporation, Park Ridge, NJ, 1980. Chemical and...permittivity and weak electron -donor ahiiity. If nitronate ions are allowed to form salts in 166 NM, especially with heavy metals, explosion will result

  13. Adherence of platelets to in situ albumin-binding surfaces under flow conditions: role of surface-adsorbed albumin.

    Science.gov (United States)

    Guha Thakurta, Sanjukta; Miller, Robert; Subramanian, Anuradha

    2012-08-01

    Surfaces that preferentially bind human serum albumin (HSA) were generated by grafting albumin-binding linear peptide (LP1) onto silicon surfaces. The research aim was to evaluate the adsorption pattern of proteins and the adhesion of platelets from platelet-poor plasma and platelet-rich plasma, respectively, by albumin-binding surfaces under physiological shear rate (96 and 319 s(-1)) conditions. Bound proteins were quantified using enzyme-linked immunosorbent assays (ELISAs) and two-dimensional gel electrophoresis. A ratio of ∼1000:100:1 of adsorbed HSA, human immunoglobulin (HIgG) and human fibrinogen (HFib) was noted, respectively, on LP1-functionalized surfaces, and a ratio of ∼5:2:1 of the same was noted on control surfaces, as confirmed by ELISAs. The surface-adsorbed von Willebrand factor was undetectable by sensitive ELISAs. The amount of adhered platelets correlated with the ratio of adsorbed HSA/HFib. Platelet morphology was more rounded on LP1-functionalized surfaces when compared to control surfaces. The platelet adhesion response on albumin-binding surfaces can be explained by the reduction in the co-adsorption of other plasma proteins in a surface environment where there is an excess of albumin molecules, coupled with restrictions in the conformational transitions of other surface-adsorbed proteins into hemostatically active forms.

  14. Toward 3D graphene oxide gels based adsorbents for high-efficient water treatment via the promotion of biopolymers.

    Science.gov (United States)

    Cheng, Chong Sage; Deng, Jie; Lei, Bei; He, Ai; Zhang, Xiang; Ma, Lang; Li, Shuang; Zhao, Changsheng

    2013-12-15

    Recent studies showed that graphene oxide (GO) presented high adsorption capacities to various water contaminants. However, the needed centrifugation after adsorption and the potential biological toxicity of GO restricted its applications in wastewater treatment. In this study, a facile method is provided by using biopolymers to mediate and synthesize 3D GO based gels. The obtained hybrid gels present well-defined and interconnected 3D porous network, which allows the adsorbate molecules to diffuse easily into the adsorbent. The adsorption experiments indicate that the obtained porous GO-biopolymer gels can efficiently remove cationic dyes and heavy metal ions from wastewater. Methylene blue (MB) and methyl violet (MV), two cationic dyes, are chosen as model adsorbates to investigate the adsorption capability and desorption ratio; meanwhile, the influence of contacting time, initial concentration, and pH value on the adsorption capacity of the prepared GO-biopolymer gels are also studied. The GO-biopolymer gels displayed an adsorption capacity as high as 1100 mg/g for MB dye and 1350 mg/g for MV dye, respectively. Furthermore, the adsorption kinetics and isotherms of the MB were studied in details. The experimental data of MB adsorption fitted well with the pseudo-second-order kinetic model and the Langmuir isotherm, and the results indicated that the adsorption process was controlled by the intraparticle diffusion. Moreover, the adsorption data revealed that the porous GO-biopolymer gels showed good selective adsorbability to cationic dyes and metal ions.

  15. Isolator fragmentation and explosive initiation tests

    Energy Technology Data Exchange (ETDEWEB)

    Dickson, Peter [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Rae, Philip John [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Foley, Timothy J. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Novak, Alan M. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Armstrong, Christopher Lee [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Baca, Eva V. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Gunderson, Jake Alfred [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-09-19

    Three tests were conducted to evaluate the effects of firing an isolator in proximity to a barrier or explosive charge. The tests with explosive were conducted without a barrier, on the basis that since any barrier will reduce the shock transmitted to the explosive, bare explosive represents the worst-case from an inadvertent initiation perspective. No reaction was observed. The shock caused by the impact of a representative plastic material on both bare and cased PBX 9501 is calculated in the worst-case, 1-D limit, and the known shock response of the HE is used to estimate minimum run-to-detonation lengths. The estimates demonstrate that even 1-D impacts would not be of concern and that, accordingly, the divergent shocks due to isolator fragment impact are of no concern as initiating stimuli.

  16. NQR Stimulation Technique for Explosives Detection System

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    A method of customization stimulation signal based on direct digital frequency synthesis (DDS) for Nuclear Quadrapole Resonance Explosives Detection System is presented. DDS has many advantages, such as high frequency resolution, high convert speed,

  17. Isolator fragmentation and explosive initiation tests

    Energy Technology Data Exchange (ETDEWEB)

    Dickson, Peter [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Rae, Philip John [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Foley, Timothy J. [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Novak, Alan M. [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Armstrong, Christopher Lee [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Baca, Eva V. [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Gunderson, Jake Alfred [Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

    2015-09-30

    Three tests were conducted to evaluate the effects of firing an isolator in proximity to a barrier or explosive charge. The tests with explosive were conducted without barrier, on the basis that since any barrier will reduce the shock transmitted to the explosive, bare explosive represents the worst-case from an inadvertent initiation perspective. No reaction was observed. The shock caused by the impact of a representative plastic material on both bare and cased PBX9501 is calculated in the worst-case, 1-D limit, and the known shock response of the HE is used to estimate minimum run-to-detonation lengths. The estimates demonstrate that even 1-D impacts would not be of concern and that, accordingly, the divergent shocks due to isolator fragment impact are of no concern as initiating stimuli.

  18. Highly explosive nanosilicon-based composite materials

    Energy Technology Data Exchange (ETDEWEB)

    Clement, D.; Diener, J.; Gross, E.; Kuenzner, N.; Kovalev, D. [Technical University of Munich, Physics Department, James-Franck-Str., 85747 Garching (Germany); Timoshenko, V.Yu. [Moscow State M.V. Lomonosov University, Physics Department, 119899 Moscow (Russian Federation)

    2005-06-01

    We present a highly explosive binary system based on porous silicon layers with their pores filled with solid oxidizers. The porous layers are produced by a standard electrochemical etching process and exhibit properties that are different from other energetic materials. Its production is completely compatible with the standard silicon technology and full bulk silicon wafers can be processed and therefore a large number of explosive elements can be produced simultaneously. The application-relevant parameters: the efficiency and the long-term stability of various porous silicon/oxidizer systems have been studied in details. Structural properties of porous silicon, its surface termination, the atomic ratio of silicon to oxygen and the chosen oxidizers were optimized to achieve the highest efficiency of the explosive reaction. This explosive system reveals various possible applications in different industrial fields, e.g. as a novel, very fast airbag igniter. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  19. Numerical Simulation of Underwater Explosion Loads

    Institute of Scientific and Technical Information of China (English)

    XIN Chunliang; XU Gengguang; LIU Kezhong

    2008-01-01

    Numerical simulation of TNT underwater explosion was carried out with AUTODYN software.Influences of artificial viscosity and mesh density on simulation results were discussed.Detonation waves in explosive and shock wave in water during early time of explosion are high frequency waves.Fine meshes (less than 1 mm) in explosive and water nearby,and small linear viscosity coefficients and quadratic viscosity coefficients (0.02 and 0.1 respectively,1/10 of default values) are needed in numerical simulation model.According to these rules,numerical computing pressure profiles can match well with those calculated by Zamyshlyayev empirical formula.Otherwise peak pressure would be smeared off and upstream relative errors would be cumulated downstream to make downstream peak pressure lower.

  20. Rabbit lung injury induced by explosive decompression

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    Objective: To study the mechanism of rabbit lunginjury caused by explosive decompression. Methods: A total of 42 rabbits and 10 rats were served as the experimental animals. A slow recompressiondecompression test and an explosive decompression test were applied to the animals, respectively. And the effects of the given tests on the animals were discussed. Results: The slow recompression-decompression did not cause an obvious lung injury, but the explosive decompression did cause lung injuries in different degrees. The greater the decompression range was, the shorter the decompression duration was, and the heavier the lung injuries were. Conclusions: Explosive decompression can cause a similar lung injury as shock wave does. The primary mechanical causes of the lung injury might be a tensile strain or stress in the alveolar wall and the pulmonary surface's impacts on the inside wall of the chest.

  1. Pretreatment of Corn Stalk by Steam Explosion

    Institute of Scientific and Technical Information of China (English)

    邵自强; 田永生; 谭惠民

    2003-01-01

    A steam explosion pretreatment, which is one of the best ways of pretreating plant stalk, is applied at various severities to corn stalk. It could effectively modify the super-molecular structure of corn stalk and defibrating corn stalk into individual components. The relationship between yield of reducing sugar and the operating conditions, including temperature, pressure of steam explosion pretreatment and acidity, is also established. Experimental results prove that the steam explosion substantially increases the yield of reducing sugar, and the optimal condition for steam explosion is as follows: the pressure is 2.0 MPa, the pressure-retaining time 300 s, the initial acid concentration 1% and the acid treatment time 24 h.

  2. Shunting effect in explosive electron emission

    Science.gov (United States)

    Mesyats, G. A.; Parkevich, E. V.; Pikuz, S. A.; Yalandin, M. I.

    2016-10-01

    An explanation is given to the results of an experiment on studying the explosive electron emission in a wire-cathode diode where a strongly nonuniform energy deposition into the wire material was observed using an X pinch as a radiation source for projection x-ray imaging. The specific input energy, contrary to the well-known observations, was not a maximum at the wire end, i.e., in the region of the strongest electric field, and the wire explosion occurred in the bulk, distant from the end. This is accounted for by the contribution of the wire side surface to explosive electron emission and by the gas desorption from the wire intensely heated by a current of density 108 A/cm2. Thus, the space between anode and cathode (wire end) is bridged by two plasmas: one generated due to the explosive electron emission from the wire side surface and the other produced from the desorbed gas.

  3. Explosives Detection and Identification by PGNAA

    Energy Technology Data Exchange (ETDEWEB)

    E. H. Seabury; A. J. Caffrey

    2006-04-01

    The feasibility of using field-portable prompt gamma-ray neutron activation analysis (PGNAA) to detect and identify explosives in improvised nuclear devices has been studied computationally, using the Monte Carlo N-Particle (MCNP) code developed at Los Alamos National Laboratory. The Monte Carlo results, in turn were tested experimentally using explosive simulants and the PINS PGNAA system developed at Idaho National Laboratory (INL). The results of the MCNP calculations and PINS measurements have been previously reported. In this report we describe measurements performed on actual explosives and compare the results with calculations. The calculations and measurements were in good agreement and indicate that most explosives are readily distinguishable from one another by PGNAA

  4. Magnetorotational Explosive Instability in Keplerian Disks

    CERN Document Server

    Shtemler, Yuri; Mond, Michael

    2015-01-01

    In this paper it is shown that deferentially rotating disks that are in the presence of weak axial magnetic field are prone to a new nonlinear explosive instability. The latter occurs due to the near-resonance three-wave interactions of a magnetorotational instability with stable Alfven-Coriolis and magnetosonic modes. The dynamical equations that govern the temporal evolution of the amplitudes of the three interacting modes are derived. Numerical solutions of the dynamical equations indicate that small frequency mismatch gives rise to two types of behavior: 1. explosive instability which leads to infinite values of the three amplitudes within a finite time, and 2. bounded irregular oscillations of all three amplitudes. Asymptotic solutions of the dynamical equations are obtained for the explosive instability regimes and are shown to match the numerical solutions near the explosion time.

  5. Effect of Explosive Sources on the Elastic Wave Field of Explosions in Soils

    Directory of Open Access Journals (Sweden)

    Chun Hua Bai

    2013-07-01

    Full Text Available A seismic wave is essentially an elastic wave, which propagates in the soil medium, with the strength of initial elastic wave being created by an explosion source that has a significant effect on seismic wave energy. In order to explore the explosive energy effect on output characteristics of the elastic wave field, four explosives with different work capacity (i.e., TNT, 8701, composition B and THL were used to study the effects of elastic wave pressure and rise time of stress wave to the peak value of explosions in soils. All the experimental data was measured under the same geological conditions using a self-designed pressure measuring system. This study was based on the analysis of the initial pressure of elastic waves from the energy output characteristics of the explosives. The results show that this system is feasible for underground pressure tests, and the addition of aluminum powder increases the pressure of elastic waves and energy release of explosions in soils. The explosive used as a seismic energy source in petroleum and gas exploration should have properties of high explosion heat and low volume of explosion gas products.Defence Science Journal, 2013, 63(4, pp.376-380, DOI:http://dx.doi.org/10.14429/dsj.63.2770

  6. Effect of Explosive Sources on the Elastic Wave Field of Explosions in Soils

    Directory of Open Access Journals (Sweden)

    Chun-Hua Bai

    2013-07-01

    Full Text Available A seismic wave is essentially an elastic wave, which propagates in the soil medium, with the strength of initial elastic wave being created by an explosion source that has a significant effect on seismic wave energy. In order to explore the explosive energy effect on output characteristics of the elastic wave field, four explosives with different work capacity (i.e., TNT, 8701, composition B and THL were used to study the effects of elastic wave pressure and rise time of stress wave to the peak value of explosions in soils. All the experimental data was measured under the same geological conditions using a self-designed pressure measuring system. This study was based on the analysis of the initial pressure of elastic waves from the energy output characteristics of the explosives. The results show that this system is feasible for underground pressure tests, and the addition of aluminum powder increases the pressure of elastic waves and energy release of explosions in soils. The explosive used as a seismic energy source in petroleum and gas exploration should have properties of high explosion heat and low volume of explosion gas products.

  7. Asymmetric Explosions of Thermonuclear Supernovae

    CERN Document Server

    Ghezzi, C R; Horváth, J E

    2004-01-01

    A type Ia supernova explosion starts in a white dwarf as a laminar deflagration at the center of the star and soon several hydrodynamic instabilities (in particular, the Rayleigh-Taylor (R-T) instability) begin to act. In previous work (Ghezzi, de Gouveia Dal Pino, & Horvath 2001), we addressed the propagation of an initially laminar thermonuclear flame in presence of a magnetic field assumed to be dipolar. We were able to show that, within the framework of a fractal model for the flame velocity, the front is affected by the field through the quenching of the R-T instability growth in the direction perpendicular to the field lines. As a consequence, an asymmetry develops between the magnetic polar and the equatorial axis that gives a prolate shape to the burning front. We have here computed numerically the total integrated asymmetry as the flame front propagates outward through the expanding shells of decreasing density of the magnetized white dwarf progenitor, for several chemical compositions, and found...

  8. Supernova neutrinos and explosive nucleosynthesis

    Energy Technology Data Exchange (ETDEWEB)

    Kajino, T. [National Astronomical Observatory of Japan, 2-21-1 Osawa, Mitaka, Tokyo 181-8588, Japan and Department of Astronomy, Graduate School of Science, The University of Tokyo, Hongo 7-3-1, Bunkyo-ku, Tokyo 113-0033 (Japan); Aoki, W. [National Astronomical Observatory of Japan, 2-21-1 Osawa, Mitaka, Tokyo 181-8588 (Japan); Cheoun, M.-K. [Department of Physics, Soongsil University, Seoul 156-743 (Korea, Republic of); Hayakawa, T. [Japan Atomic Energy Agency, Shirakara-Shirane 2-4, Tokai-mura, Ibaraki 319-1195 (Japan); Hidaka, J.; Hirai, Y.; Shibagaki, S. [National Astronomical Observatory, 2-21-1 Osawa, Mitaka, Tokyo 181-8588 (Japan); Mathews, G. J. [Center for Astrophysics, Department of Physics, University of Notre Dame, Notre Dame, IN 46556 (United States); Nakamura, K. [Faculty of Science and Engineering, Waseda University, Ohkubo 3-4-1, Shinjuku, Tokyo 169-8555 (Japan); Suzuki, T. [Department of Physics, College of Humanities and Sciences, Nihon University, Sakurajosui 3-25-40, Setagaya-ku, Tokyo 156-8550 (Japan)

    2014-05-09

    Core-collapse supernovae eject huge amount of flux of energetic neutrinos. We studied the explosive nucleosyn-thesis in supernovae and found that several isotopes {sup 7}Li, {sup 11}B, {sup 92}Nb, {sup 138}La and {sup 180}Ta as well as r-process nuclei are affected by the neutrino interactions. The abundance of these isotopes therefore depends strongly on the neutrino flavor oscillation due to the Mikheyev-Smirnov-Wolfenstein (MSW) effect. We discuss first how to determine the neutrino temperatures in order to explain the observed solar system abundances of these isotopes, combined with Galactic chemical evolution of the light nuclei and the heavy r-process elements. We then study the effects of neutrino oscillation on their abundances, and propose a novel method to determine the still unknown neutrino oscillation parameters, mass hierarchy and θ{sub 13}, simultaneously. There is recent evidence that SiC X grains from the Murchison meteorite may contain supernova-produced light elements {sup 11}B and {sup 7}Li encapsulated in the presolar grains. Combining the recent experimental constraints on θ{sub 13}, we show that our method sug-gests at a marginal preference for an inverted neutrino mass hierarchy. Finally, we discuss supernova relic neutrinos that may indicate the softness of the equation of state (EoS) of nuclear matter as well as adiabatic conditions of the neutrino oscillation.

  9. Managing traumatic brain injury secondary to explosions

    Directory of Open Access Journals (Sweden)

    Burgess Paula

    2010-01-01

    Full Text Available Explosions and bombings are the most common deliberate cause of disasters with large numbers of casualties. Despite this fact, disaster medical response training has traditionally focused on the management of injuries following natural disasters and terrorist attacks with biological, chemical, and nuclear agents. The following article is a clinical primer for physicians regarding traumatic brain injury (TBI caused by explosions and bombings. The history, physics, and treatment of TBI are outlined.

  10. Weapons Experiments Division Explosives Operations Overview

    Energy Technology Data Exchange (ETDEWEB)

    Laintz, Kenneth E. [Los Alamos National Laboratory

    2012-06-19

    Presentation covers WX Division programmatic operations with a focus on JOWOG-9 interests. A brief look at DARHT is followed by a high level overview of explosives research activities currently being conducted within in the experimental groups of WX-Division. Presentation covers more emphasis of activities and facilities at TA-9 as these efforts have been more traditionally aligned with ongoing collaborative explosive exchanges covered under JOWOG-9.

  11. On thermal explosion in porous media

    Science.gov (United States)

    Gordon, Peter

    2010-06-01

    We consider a model of thermal explosion in porous media which is a natural generalization of the well-known problem of self-ignition introduced by (Gelfand 1963 Am. Math. Soc. Trans. 29 295-381). We rigorously prove that, similar to the Gelfand-Barenblatt problem, the thermal explosion (finite time blow-up of all solutions for the problem with non-negative initial data) occurs exclusively due to the absence of a weak solution of the corresponding stationary problem.

  12. "Explosively growing" vortices of unstably stratified atmosphere

    Science.gov (United States)

    Onishchenko, O. G.; Horton, W.; Pokhotelov, O. A.; Fedun, V.

    2016-10-01

    A new type of "explosively growing" vortex structure is investigated theoretically in the framework of ideal fluid hydrodynamics. It is shown that vortex structures may arise in convectively unstable atmospheric layers containing background vorticity. From an exact analytical vortex solution the vertical vorticity structure and toroidal speed are derived and analyzed. The assumption that vorticity is constant with height leads to a solution that grows explosively when the flow is inviscid. The results shown are in agreement with observations and laboratory experiments

  13. [Pulmonary contusion and hemothorax due to explosion].

    Science.gov (United States)

    Baeza-Herrera, Carlos; Sanjuán-Fabián, Héctor; Medellín-Sierra, Ulises Darío; Nájera-Garduño, Heladio; García-Cabello, Luis Manuel

    2006-01-01

    Folklore and "uses and customs" in countries such as Mexico, under certain circumstances, have direct influences on risks for traumatic injuries. Such is the case of gunpowder explosive objects used during celebration holidays. We present a 14-year-old male who suffered a pulmonary contusion as a consequence of an explosion of "huevo de codorniz." A pleurostomy tube was required to resolve symptomatic hemothorax. The patient was discharged 5 days after admission.

  14. Low Pressure Adsorbent for Recovery & Storage Vented Hydrogen Project

    Data.gov (United States)

    National Aeronautics and Space Administration — A high performance fullerene-based adsorbent is proposed for recovery and storage hydrogen and separating helium via pressure-swing-adsorption (PSA) process....

  15. A NOVEL METAL CHELATE AFFINITY ADSORBENT FOR PROTEIN UPTAKE

    Institute of Scientific and Technical Information of China (English)

    WANGYongjian; BAIShu; 等

    2001-01-01

    In this article,a spherical chitosan gel crosslinked by epichlorohydrin was prepared.It was then loaded with copper ions to produce a metal chelate affinity adsorbent for protein.The uptake of bovine serum albumin(BSA)by the affinity adsorbent was investigated.and the adsorption capacity for BSA as high as 40mg/g-wet beads was observed.The adsorption equilibrium data was well correlated by the Langmuir equation.The adsorption was considerably affected by pH.In additio.The amount of BSA adsorbed onto the beads decreased with the increasing of aqueous phase ionic strength,so adsorbed BAS can be desorbed by adjusting pH orionic strength of the solution.

  16. Structure and properties of carbonaceous adsorbents obtained from furanformolites

    Energy Technology Data Exchange (ETDEWEB)

    Pokonova, Y.B.; Oleinik, M.S.; Proskuryakov, V.A.

    1982-12-10

    We have shown previously (1) that a new copolycondensate based on petroleum residues -- fuaranformolite -- is a valuable carbon-containing raw material by the use of which carbonaceous adsorbents have been obtained. The latter can be used as catalysts and catalyst supports and also for the fine purification and separation of gases. The present paper is devoted to the study of the porous structure and sorption characteristics of the adsorbents obtained. High-strength carbonaceous adsorbents obtained from new copolymers of asphaltite -- fuaranformolites may, depending on the degree of burn-off, be used for the adsorption of poorly sorbed gases, of vapors of organic solvents, and of substances from solution. By varying the composition of the copolymer it is possible to direct the formation of the porous structure of the adsorbents in a desired manner.

  17. Sol-Gel Synthesized Adsorbents for Metal Separation

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    A series of organo-ceramic adsorbents have been synthesized by a sol-gel processing technique for metal ion extraction. These adsorbents generally have significantly high metal uptake capacities, good physical-chemical stabilities, and well-designed pore geometries compared to other pre-existing metalchelating ceramic-based adsorbents. This work describes the synthesis and evaluation of pyrazole and calix[4]arene crown adsorbents for selective separation of platinum, palladium, and gold and cesium ions,respectively, from solutions. These materials exhibit mesoporous properties with high surface areas and pore volumes. The sol-gel synthesis starting with precursor silanes and titania results in gel particles of desired pore characteristics and high capacity and stability. Characterization studies, such as adsorption isotherms, breakthrough curves for fixed bed operation, and material stability, show promising results for applications to metal sepation.

  18. TESTING OF CARBONACEOUS ADSORBENTS FOR REMOVAL OF POLLUTANTS FROM WATER

    Directory of Open Access Journals (Sweden)

    RAISA NASTAS

    2012-03-01

    Full Text Available Testing of carbonaceous adsorbents for removal of pollutants from water. Relevant direction for improving of quality of potable water is application of active carbons at various stages of water treatments. This work includes complex research dealing with testing of a broad spectrum of carbonaceous adsorbents for removal of hydrogen sulfide and nitrite ions from water. The role of the surface functional groups of carbonaceous adsorbents, their acid-basic properties, and the influence of the type of impregnated heteroatom (N, O, or metals (Fe, Cu, Ni, on removal of hydrogen sulfide species and nitrite ions have been researched. The efficiency of the catalyst obtained from peach stones by impregnation with Cu2+ ions of oxidized active carbon was established, being recommended for practical purposes to remove the hydrogen sulfide species from the sulfurous ground waters. Comparative analysis of carbonaceous adsorbents reveals the importance of surface chemistry for oxidation of nitrite ions.

  19. High-Resolution and Time-Resolved Electron Energy Loss Spectroscopy Studies of Adsorbate Bonding and Reactivity.

    Science.gov (United States)

    Richter, Lee James

    1988-12-01

    Electron energy loss spectroscopy (EELS) of the quantized vibrations of atoms and molecules adsorbed on single crystal surfaces has emerged as one of the most powerful probes of the structure, adsorption sites and reaction paths of adsorbates. This thesis explores EELS as a probe of the structure of adsorbed hydrogen on Pt(111) and Rh(100), and the structure of both CO and H coadsorbed on Rh(100). It also describes aspects of the development of a custom time-resolved EEL (TREEL) spectrometer and the application of the spectrometer to the study of the kinetics of the decomposition of methanol (CH_3 OH) and formaldehyde (H_2CO) on Ni(110) and Rh(100). In studies of H/Pt(111) and H/Rh(100) it was determined that the extended nature of the single crystal surface complicates quantitative analysis of the vibrational spectra. The nearest-neighbor central force constant model, commonly used to estimate bonding geometries, is qualitatively incorrect for both surfaces. The study of H/Rh(100) also established that local models of the potential anharmonicity are of limited utility due to the different dispersion of the fundamental and overtone losses. Adsorbate-adsorbate interactions can significantly affect adsorbate structure and reactivity. For the system of CO adsorbed on H precovered Rh(100), a strong CO-H repulsion results in a series of ordered H and CO lattices, each associated with a distinct H desorption behavior. One of the structures consists of bridge bound H and CO, each species binding to a site different from that preferred when adsorbed alone. Time-resolved EELS studies of the decomposition of methanol on Ni(110) and Rh(100) found the reaction follows the same pathway: a metastable methoxy species is formed, by cleavage of the OH bond, which subsequently decomposes to CO and H. The removal of the first methoxy hydrogen is the rate limiting step in the decomposition. The high reactivity of the 'CH_2O' product of the methoxy CH bond scission is supported by the

  20. Oil palm biomass as an adsorbent for heavy metals.

    Science.gov (United States)

    Vakili, Mohammadtaghi; Rafatullah, Mohd; Ibrahim, Mahamad Hakimi; Abdullah, Ahmad Zuhairi; Salamatinia, Babak; Gholami, Zahra

    2014-01-01

    Many industries discharge untreated wastewater into the environment. Heavy metals from many industrial processes end up as hazardous pollutants of wastewaters.Heavy metal pollution has increased in recent decades and there is a growing concern for the public health risk they may pose. To remove heavy metal ions from polluted waste streams, adsorption processes are among the most common and effective treatment methods. The adsorbents that are used to remove heavy metal ions from aqueous media have both advantages and disadvantages. Cost and effectiveness are two of the most prominent criteria for choosing adsorbents. Because cost is so important, great effort has been extended to study and find effective lower cost adsorbents.One class of adsorbents that is gaining considerable attention is agricultural wastes. Among many alternatives, palm oil biomasses have shown promise as effective adsorbents for removing heavy metals from wastewater. The palm oil industry has rapidly expanded in recent years, and a large amount of palm oil biomass is available. This biomass is a low-cost agricultural waste that exhibits, either in its raw form or after being processed, the potential for eliminating heavy metal ions from wastewater. In this article, we provide background information on oil palm biomass and describe studies that indicate its potential as an alternative adsorbent for removing heavy metal ions from wastewater. From having reviewed the cogent literature on this topic we are encouraged that low-cost oil-palm-related adsorbents have already demonstrated outstanding removal capabilities for various pollutants.Because cost is so important to those who choose to clean waste streams by using adsorbents, the use of cheap sources of unconventional adsorbents is increasingly being investigated. An adsorbent is considered to be inexpensive when it is readily available, is environmentally friendly, is cost-effective and be effectively used in economical processes. The

  1. Mechanism of formation of humus coatings on mineral surfaces 3. Composition of adsorbed organic acids from compost leachate on alumina by solid-state 13C NMR

    Science.gov (United States)

    Wershaw, R. L.; Llaguno, E.C.; Leenheer, J.A.

    1996-01-01

    The adsorption of compost leachate DOC on alumina is used as a model for elucidation of the mechanism of formation of natural organic coatings on hydrous metal oxide surfaces in soils and sediments. Compost leachate DOC is composed mainly of organic acid molecules. The solid-state 13C NMR spectra of these organic acids indicate that they are very similar in composition to aquatic humic substances. Changes in the solid-state 13C NMR spectra of compost leachate DOC fractions adsorbed on alumina indicate that the DOC molecules are most likely adsorbed on metal oxide surfaces through a combination of polar and hydrophobic interaction mechanisms. This combination of polar and hydrophobic mechanism leads to the formation of bilayer coatings of the leachate molecules on the oxide surfaces.

  2. Risk Assessment Study for Storage Explosive

    Directory of Open Access Journals (Sweden)

    S. S. Azhar

    2006-01-01

    Full Text Available In Malaysia, there has been rapidly increasing usage in amount of explosives due to widely expansion in quarrying and mining industries. The explosives are usually stored in the storage where the safety precaution had given high attention. As the storage of large quantity of explosive can be hazardous to workers and nearby residents in the events of accidental denotation of explosives, a risk assessment study for storage explosive (magazine had been carried out. Risk assessment study had been conducted in Kimanis Quarry Sdn. Bhd, located in Sabah. Risk assessment study had been carried out with the identification of hazards and failure scenarios and estimation of the failure frequency of occurrence. Analysis of possible consequences of failure and the effects of blast waves due to the explosion was evaluated. The risk had been estimated in term of fatalities and eardrum rupture to the workers and public. The average individual voluntary risk for fatality to the workers at the quarry is calculated to be 5.75 x 10-6 per person per year, which is much lower than the acceptable level. Eardrum rupture risk calculated to be 3.15 x 10-6 per person per year for voluntary risk. There is no involuntary risk found for fatality but for eardrum rupture it was calculated to be 6.98 x 10-8 per person per year, as given by Asian Development Bank.

  3. What factors control superficial lava dome explosivity?

    Science.gov (United States)

    Boudon, Georges; Balcone-Boissard, Hélène; Villemant, Benoît; Morgan, Daniel J.

    2015-09-01

    Dome-forming eruption is a frequent eruptive style and a major hazard on numerous volcanoes worldwide. Lava domes are built by slow extrusion of degassed, viscous magma and may be destroyed by gravitational collapse or explosion. The triggering of lava dome explosions is poorly understood: here we propose a new model of superficial lava-dome explosivity based upon a textural and geochemical study (vesicularity, microcrystallinity, cristobalite distribution, residual water contents, crystal transit times) of clasts produced by key eruptions. Superficial explosion of a growing lava dome may be promoted through porosity reduction caused by both vesicle flattening due to gas escape and syn-eruptive cristobalite precipitation. Both processes generate an impermeable and rigid carapace allowing overpressurisation of the inner parts of the lava dome by the rapid input of vesiculated magma batches. The relative thickness of the cristobalite-rich carapace is an inverse function of the external lava dome surface area. Explosive activity is thus more likely to occur at the onset of lava dome extrusion, in agreement with observations, as the likelihood of superficial lava dome explosions depends inversely on lava dome volume. This new result is of interest for the whole volcanological community and for risk management.

  4. Explosive compaction of CuCr alloys

    Institute of Scientific and Technical Information of China (English)

    李金平; 罗守靖; 龚朝晖; 牛玮; 纪松

    2002-01-01

    The production of CuCr alloys utilizing explosive compaction was studied. Mixture powders of CuCr alloys placed in tubes with a dimension of d14.0mm×21.4mm can be compacted using explosive pads of 16.5mm or 22.5mm. Thicker pads of explosive make the compacts more porous. The effects of the ratio of me/mp, ratio of me/(mp+mt) and impact energy on the density of compacts were similar, they were chosen to control explosive compaction, respectively. When adequate value of the parameters me/mp, me/(mt+mp) and impact energy of unit area of tube was chosen, high density(7.858g/cm3), high hardness(HB189) and low conductance (13.6MS/m) of CuCr alloys could be made by explosive compaction. The general properties of CuCr alloys by explosive compaction are similar to those of CuCr alloys by traditional process.

  5. Statistical estimation of loads from gas explosions

    Energy Technology Data Exchange (ETDEWEB)

    Hoeiset, Stian

    1998-12-31

    In the design of structures in the offshore and process industries, the possibility of a gas explosion must always be considered. The main uncertainties in computerized simulation of gas explosions are the assumptions of the gas cloud, the location of the ignition point and the properties of the simulator itself. This thesis quantifies the levels of these uncertainties by performing a large number of simulations on three offshore modules and one onshore plant. It is found that (1) there is an approximate linear relation between pressure and gas volume, (2) it may be possible to find a linear relation between pressure and impulse, (3) there is an inverse relation between pressure and duration, (4) the response of offshore structures exposed to gas explosions are rarely in the impulsive regime, (5) loading rates vary widely in magnitude, (6) an assumption of a triangular explosion pulse is often correct, (7) louvres increase pressure, impulse and duration of an explosion. The effect of ignition point location is studied in detail. It is possible to derive an ignition point uncertainty load factor that shows predictable behaviour by generalizing the non-parametric properties of the explosion pressure. A model for taking into account the uncertainties regarding gas volume, ignition point location and simulator imperfectness is proposed. The model is intended to produce a characteristic load for structural design. 68 refs., 51 figs., 36 tabs.

  6. Experimental Study on Unconfined Vapor Cloud Explosion

    Institute of Scientific and Technical Information of China (English)

    毕明树; ABULITI; Abudula

    2003-01-01

    An experimental system was setup to study the pressure field of unconfined vapor cloud explosions.The semi-spherical vapor clouds were formed by slotted 0.02mm polyethylene film.In the Center of the cloud was an ignition electrode that met ISO6164"Explosion protection System" and NFPA68 "Guide for Venting of Deflagrations". A data-acquisition system,with dymame responding time less than 0.001s with 0.5% accuracy,recorded the pressure-time diagram of acetylene-air mixture explosion with stoichiometrical ratio.The initial cloud diameters varied from 60cm to 300cm.Based on the analysis of experimental data,the quantitative relationship is obtained for the cloud explosion pressure,the cloud radius and the distance from ignition point .Present results provide a useful way to evaluate the building damage caused by unconfined vapor cloud explosions and to determine the indispensable explosion grade in the application of multi-energy model.

  7. Explosive vapor detection payload for small robots

    Science.gov (United States)

    Stimac, Phil J.; Pettit, Michael; Wetzel, John P.; Haas, John W.

    2013-05-01

    Detection of explosive hazards is a critical component of enabling and improving operational mobility and protection of US Forces. The Autonomous Mine Detection System (AMDS) developed by the US Army RDECOM CERDEC Night Vision and Electronic Sensors Directorate (NVESD) is addressing this challenge for dismounted soldiers. Under the AMDS program, ARA has developed a vapor sampling system that enhances the detection of explosive residues using commercial-off-the-shelf (COTS) sensors. The Explosives Hazard Trace Detection (EHTD) payload is designed for plug-and-play installation and operation on small robotic platforms, addressing critical Army needs for more safely detecting concealed or exposed explosives in areas such as culverts, walls and vehicles. In this paper, we describe the development, robotic integration and performance of the explosive vapor sampling system, which consists of a sampling "head," a vapor transport tube and an extendable "boom." The sampling head and transport tube are integrated with the boom, allowing samples to be collected from targeted surfaces up to 7-ft away from the robotic platform. During sample collection, an IR lamp in the sampling head is used to heat a suspected object/surface and the vapors are drawn through the heated vapor transport tube to an ion mobility spectrometer (IMS) for detection. The EHTD payload is capable of quickly (less than 30 seconds) detecting explosives such as TNT, PETN, and RDX at nanogram levels on common surfaces (brick, concrete, wood, glass, etc.).

  8. Solid Rocket Launch Vehicle Explosion Environments

    Science.gov (United States)

    Richardson, E. H.; Blackwood, J. M.; Hays, M. J.; Skinner, T.

    2014-01-01

    Empirical explosion data from full scale solid rocket launch vehicle accidents and tests were collected from all available literature from the 1950s to the present. In general data included peak blast overpressure, blast impulse, fragment size, fragment speed, and fragment dispersion. Most propellants were 1.1 explosives but a few were 1.3. Oftentimes the data from a single accident was disjointed and/or missing key aspects. Despite this fact, once the data as a whole was digitized, categorized, and plotted clear trends appeared. Particular emphasis was placed on tests or accidents that would be applicable to scenarios from which a crew might need to escape. Therefore, such tests where a large quantity of high explosive was used to initiate the solid rocket explosion were differentiated. Also, high speed ground impacts or tests used to simulate such were also culled. It was found that the explosions from all accidents and applicable tests could be described using only the pressurized gas energy stored in the chamber at the time of failure. Additionally, fragmentation trends were produced. Only one accident mentioned the elusive "small" propellant fragments, but upon further analysis it was found that these were most likely produced as secondary fragments when larger primary fragments impacted the ground. Finally, a brief discussion of how this data is used in a new launch vehicle explosion model for improving crew/payload survival is presented.

  9. Study of energy partitioning using a set of related explosive formulations

    Science.gov (United States)

    Lieber, Mark; Foster, Joseph C.; Stewart, D. Scott

    2012-03-01

    Condensed phase high explosives convert potential energy stored in the electro-magnetic field structure of complex molecules to high power output during the detonation process. Historically, the explosive design problem has focused on intramolecular energy storage. The molecules of interest are derived via molecular synthesis providing near stoichiometric balance on the physical scale of the molecule. This approach provides prompt reactions based on transport physics at the molecular scale. Modern material design has evolved to approaches that employ intermolecular ingredients to alter the spatial and temporal distribution of energy release. State of the art continuum methods have been used to study this approach to the materials design. Cheetah has been used to produce data for a set of fictitious explosive formulations based on C-4 to study the partitioning of the available energy between internal and kinetic energy in the detonation. The equation of state information from Cheetah has been used in ALE3D to develop an understanding of the relationship between variations in the formulation parameters and the internal energy cycle in the products.

  10. Residence time determination for adsorbent beds of different configurations

    Energy Technology Data Exchange (ETDEWEB)

    Otermat, J.E.; Wikoff, W.O.; Kovach, J.L.

    1995-02-01

    The residence time calculations of ASME AG-1 Code, Section FC, currently specify a screen surface area method, that is technically incorrect. Test data has been obtained on Type II adsorber trays of different configurations to establish residence time in the adsorber trays. These data indicate that the air volume/carbon volume ratio or the average screen area are more appropriate for the calculation of the residence time calculation than the currently used, smallest screen area basis.

  11. Plant waste materials from restaurants as the adsorbents for dyes

    OpenAIRE

    Pavlović Marija D.; Nikolić Ivan R.; Milutinović Milica D.; Dimitrijević-Branković Suzana I.; Šiler-Marinković Slavica S.; Antonović Dušan G.

    2015-01-01

    This paper has demonstrated the valorization of inexpensive and readily available restaurant waste containing most consumed food and beverage residues as adsorbents for methylene blue dye. Coffee, tea, lettuce and citrus waste have been utilized without any pre-treatment, thus the adsorption capacities and dye removal efficiency were determined. Coffee waste showed highest adsorbent capacity, followed by tea, lettuce and citrus waste. The dye removal was mo...

  12. Green primary explosives: 5-Nitrotetrazolato-N2-ferrate hierarchies

    OpenAIRE

    Huynh, My Hang V.; Coburn, Michael D.; Thomas J. Meyer; Wetzler, Modi

    2006-01-01

    The sensitive explosives used in initiating devices like primers and detonators are called primary explosives. Successful detonations of secondary explosives are accomplished by suitable sources of initiation energy that is transmitted directly from the primaries or through secondary explosive boosters. Reliable initiating mechanisms are available in numerous forms of primers and detonators depending upon the nature of the secondary explosives. The technology of initiation devices used for mi...

  13. Minutes of the 23rd Explosives Safety Seminar, volume 1

    Science.gov (United States)

    1988-08-01

    Some topics of the conference include: Fragment hazards; Airblast interactions; Explosives risk assessment; Structural damage from blast; Demilitarization, disposal, decontamination; Quantity distance application; Fire protection - deluge systems; Debris hazards testing and analysis; Far field airblast effects and mitigation designs consideration; Electrostatic discharge (ESD); Underground explosion effects - large scale tests; Wall and window response to blast loads; Explosives facility design considerations, Accident/explosion effects; and Shock sensitivity of explosives.

  14. Efforts to Consolidate Chalcogels with Adsorbed Iodine

    Energy Technology Data Exchange (ETDEWEB)

    Riley, Brian J.; Pierce, David A.; Chun, Jaehun

    2013-08-28

    This document discusses ongoing work with non-oxide aerogels, called chalcogels, that are under development at the Pacific Northwest National Laboratory as sorbents for gaseous iodine. Work was conducted in fiscal year 2012 to demonstrate the feasibility of converting Sn2S3 chalcogel without iodine into a glass. This current document summarizes the work conducted in fiscal year 2013 to assess the consolidation potential of non-oxide aerogels with adsorbed iodine. The Sn2S3 and Sb13.5Sn5S20 chalcogels were selected for study. The first step in the process for these experiments was to load them with iodine (I2). The I2 uptake was ~68 mass% for Sn2S3 and ~50 mass% for Sb13.5Sn5S20 chalcogels. X-ray diffraction (XRD) of both sets of sorbents showed that metal-iodide complexes were formed during adsorption, i.e., SnI4 for Sn2S3 and SbI3 for Sb13.5Sn5S20. Additionally, metal-sulfide-iodide complexes were formed, i.e., SnSI for Sn2S3 and SbSI for Sb13.5Sn5S20. No XRD evidence for unreacted iodine was found in any of these samples. Once the chalcogels had reached maximum adsorption, the consolidation potential was assessed. Here, the sorbents were heated for consolidation in vacuum-sealed quartz vessels. The Sb13.5Sn5S20 chalcogel was heated both (1) in a glassy carbon crucible within a fused quartz tube and (2) in a single-containment fused quartz tube. The Sn2S3 chalcogel was only heated in a single-containment fused quartz tube. In both cases with the single-containment fused quartz experiments, the material consolidated nicely. However, in both cases, there were small fractions of metal iodides not incorporated into the final product as well as fused quartz particles within the melt due to the sample attacking the quartz wall during the heat treatment. The Sb13.5Sn5S20 did not appear to attack the glassy carbon crucible so, for future experiments, it would be ideal to apply a coating, such as pyrolytic graphite, to the inner walls of the fused quartz vessel to prevent

  15. Stereochemical configuration and selective excitation of the chiral molecule halothane

    CERN Document Server

    Pitzer, Martin; Burzynski, Phillip; Weller, Miriam; Metz, Daniel; Neff, Jonathan; Waitz, Markus; Trinter, Florian; Schmidt, Lothar Ph H; Williams, Joshua B; Jahnke, Till; Schmidt-Böcking, Horst; Berger, Robert; Dörner, Reinhard; Schöffler, Markus

    2016-01-01

    X-ray single-photon ionization and fragmentation of the chiral molecule halothane (CHBrClCF${}_{3}$) from a racemic mixture have been investigated using the COLTRIMS (Cold Target Recoil Ion Momentum Spectroscopy) technique. Two important facets related to the core ionization of this species are examined: Firstly, the distinction of enantiomers (mirror isomers) and the determination of absolute configuration on a single-molecule level by four-body Coulomb explosion; secondly, the interplay of site-selective excitation and fragmentation patterns. These results are easily transferrable to other molecular species and show the wealth of features

  16. Hand-Held Devices Detect Explosives and Chemical Agents

    Science.gov (United States)

    2010-01-01

    Ion Applications Inc., of West Palm Beach, Florida, partnered with Ames Research Center through Small Business Innovation Research (SBIR) agreements to develop a miniature version ion mobility spectrometer (IMS). While NASA was interested in the instrument for detecting chemicals during exploration of distant planets, moons, and comets, the company has incorporated the technology into a commercial hand-held IMS device for use by the military and other public safety organizations. Capable of detecting and identifying molecules with part-per-billion sensitivity, the technology now provides soldiers with portable explosives and chemical warfare agent detection. The device is also being adapted for detecting drugs and is employed in industrial processes such as semiconductor manufacturing.

  17. Adsorbates effects in H^- - Na/Cu(111) collisions

    Science.gov (United States)

    Bahrim, Bogdana; Yu, Song

    2008-03-01

    The (111) faces of Cu, Ag and Au present a band gap that extends just below the vacuum level at the γ gpoint [1]. The effect is to forbid electrons with energies in a certain range to be transferred into the metal along the surface normal. Thus, the presence of a band gap should dramatically influence various experiments in ion-surface collisions involving electron capture or loss. In recent years, this topic received a great interest [2 -- 4]. Adsorbates deposition makes the electron dynamics at such surfaces to be even more complex. We analyze some interesting adsorbates effects: (1) projectile energy levels and widths are strongly perturbed when this approaches close to an adsorbate atom; (2) scattering by adsorbates may be used to laterally confine surface state electrons; (3) adsorbates may enhance the band gap effect; (4) adsorbates tend to couple the surface states to the bulk states. Results for the H^- projectile interacting with a Na/Cu(111) surface are reported. [1] E.V. Chulkov, V.M. Silkin and P.M. Echenique 1999 Surf. Sci. 437, 330. [2] A.G. Borisov, A.K. Kazansky and J.P. Gauyacq 1999 Phys. Rev. B. 59, 10935. [3] H.S. Chakraborty, T. Niederhausen and U. Thumm 2004 Phys. Rev. A. 70, 052903. [4] B. Bahrim, B. Makarenko and J.W. Rabalais 2005 Surface Sci. 594, 62.

  18. Cryogenic adsorber design in a helium refrigeration system

    Science.gov (United States)

    Hu, Zhongjun; Zhang, Ning; Li, Zhengyu; Li, Q.

    2012-06-01

    The cryogenic adsorber is specially designed to eliminate impurities in gaseous helium such as O2, and N2 which is normally difficult to remove, based on the reversible cryotrapping of impurities on an activated carbon bed. The coconut shell activated carbon is adopted because of its developed micropore structure and specific surface area. This activated carbon adsorption is mostly determined by the micropore structure, and the adsorption rate of impurities is inversely proportional to the square of the particle sizes. The active carbon absorber's maximum permissible flow velocity is 0.25 m/s. When the gas flow velocity increases, the adsorption diffusion rate of the adsorbent is reduced, because an increase in the magnitude of the velocity resulted in a reduced amount of heat transfer to a unit volume of impure gas. According to the numerical simulation of N2 adsorption dynamics, the appropriate void tower link speed and the saturated adsorption capacity are determined. Then the diameter and height of the adsorber are designed. The mass transfer length should be taken into account in the adsorber height design. The pressure decrease is also calculated. The important factors that influence the adsorber pressure decrease are the void tower speed, the adsorbed layer height, and the active carbon particle shape and size.

  19. Activity of lactoperoxidase when adsorbed on protein layers.

    Science.gov (United States)

    Haberska, Karolina; Svensson, Olof; Shleev, Sergey; Lindh, Liselott; Arnebrant, Thomas; Ruzgas, Tautgirdas

    2008-09-15

    Lactoperoxidase (LPO) is an enzyme, which is used as an antimicrobial agent in a number of applications, e.g., food technology. In the majority of applications LPO is added to a homogeneous product phase or immobilised on product surface. In the latter case, however, the measurements of LPO activity are seldom reported. In this paper we have assessed LPO enzymatic activity on bare and protein modified gold surfaces by means of electrochemistry. It was found that LPO rapidly adsorbs to bare gold surfaces resulting in an amount of LPO adsorbed of 2.9mg/m(2). A lower amount of adsorbed LPO is obtained if the gold surface is exposed to bovine serum albumin, bovine or human mucin prior to LPO adsorption. The enzymatic activity of the adsorbed enzyme is in general preserved at the experimental conditions and varies only moderately when comparing bare gold and gold surface pretreated with the selected proteins. The measurement of LPO specific activity, however, indicate that it is about 1.5 times higher if LPO is adsorbed on gold surfaces containing a small amount of preadsorbed mucin in comparison to the LPO directly adsorbed on bare gold.

  20. Analysis of drugs-of-abuse and explosives using terahertz time-domain and Raman spectroscopy

    Science.gov (United States)

    Burnett, Andrew; Fan, Wenhui; Upadhya, Prashanth; Cunningham, John; Linfield, Edmund; Davies, Giles; Edwards, Howell; Munshi, Tasnim; O'Neil, Andrew

    2006-02-01

    We demonstrate that, through coherent measurement of the transmitted terahertz electric fields, broadband (0.3-8THz) time-domain spectroscopy can be used to measure far-infrared vibrational modes of a range of illegal drugs and high explosives that are of interest to the forensic and security services. Our results show that these absorption features are highly sensitive to the structural and spatial arrangement of the molecules. Terahertz frequency spectra are also compared with high-resolution low-frequency Raman spectra to assist in understanding the low frequency inter- and intra-molecular vibrational modes of the molecules.

  1. Performance of mango seed adsorbents in the adsorption of anthraquinone and azo acid dyes in single and binary aqueous solutions.

    Science.gov (United States)

    Dávila-Jiménez, Martín M; Elizalde-González, María P; Hernández-Montoya, Virginia

    2009-12-01

    In this study the husk of mango seed and two carbonaceous adsorbents prepared from it were used to study the adsorption behavior of eight acid dyes. The adsorbed amount in mmol m(-2) decayed asymptotically as the molecular volume and area increased. The interaction between the studied dyes and the mesoporous carbon was governed by the ionic species in solution and the acidic/basic groups on the surface. Less than 50% of the external surface of the microporous carbon became covered with the dyes molecules, though monolayer formation demonstrating specific interactions only with active sites on the surface and the adsorption magnitudes correlated with the shape parameter of the molecule within a particular dye group. The adsorption behavior in mixtures was determined by the molecular volume of the constituents; the greater the molecular volume difference, the greater the effect on the adsorbed amount. We also demonstrated that the raw husk of the mango seed can be used to remove up to 50% from model 50 mg l(-1) solutions of the studied acid dyes.

  2. Gold recovery from low concentrations using nanoporous silica adsorbent

    Science.gov (United States)

    Aledresse, Adil

    The development of high capacity adsorbents with uniform porosity denoted 5%MP-HMS (5% Mercaptopropyl-Hexagonal Mesoporous Structure) to extract gold from noncyanide solutions is presented. The preliminary studies from laboratory simulated noncyanide gold solutions show that the adsorption capacities of these materials are among the highest reported. The high adsorption saturation level of these materials, up to 1.9 mmol/g (37% of the adsorbent weight) from gold chloride solutions (potassium tetrachloroaurate) and 2.9 mmol/g (57% of the adsorbent weight) from gold bromide solutions (potassium tetrabromoaurate) at pH = 2, is a noteworthy feature of these materials. This gold loading from [AuC4]- and [AuBr4 ]- solutions corresponds to a relative Au:S molar ratio of 2.5:1 and 3.8:1, respectively. These rates are significantly higher than the usual 1:1 (Au:S) ratio expected for metal ion binding with the material. The additional gold ions loaded have been spontaneously reduced to metallic gold in the mesoporous material. Experimental studies indicated high maximum adsorptions of gold as high as 99.9% recovery. Another promising attribute of these materials is their favourable adsorption kinetics. The MP-HMS reaches equilibrium (saturation) in less than 1 minute of exposure in gold bromide and less than 10 minutes in gold chloride. The MP-HMS materials adsorption is significantly improved by agitation and the adsorption capacity of Au (III) ions increases with the decrease in pH. The recovery of adsorbed gold and the regeneration of spent adsorbent were investigated for MP-HMS adsorbent. The regenerated adsorbent (MP-HMS) maintained its adsorption capacity even after repeated use and all the gold was successfully recovered from the spent adsorbent. For the fist time, a promising adsorbent system has been found that is capable of effectively concentrating gold thiosulphate complexes, whereas conventional carbon-inpulp (CIP) and carbon-in-leach (CIL) systems fail. The

  3. Formation of Ultracold Molecules

    Energy Technology Data Exchange (ETDEWEB)

    Cote, Robin [Univ. of Connecticut, Storrs, CT (United States)

    2016-01-28

    Advances in our ability to slow down and cool atoms and molecules to ultracold temperatures have paved the way to a revolution in basic research on molecules. Ultracold molecules are sensitive of very weak interactions, even when separated by large distances, which allow studies of the effect of those interactions on the behavior of molecules. In this program, we have explored ways to form ultracold molecules starting from pairs of atoms that have already reached the ultracold regime. We devised methods that enhance the efficiency of ultracold molecule production, for example by tuning external magnetic fields and using appropriate laser excitations. We also investigates the properties of those ultracold molecules, especially their de-excitation into stable molecules. We studied the possibility of creating new classes of ultra-long range molecules, named macrodimers, thousand times more extended than regular molecules. Again, such objects are possible because ultra low temperatures prevent their breakup by collision. Finally, we carried out calculations on how chemical reactions are affected and modified at ultracold temperatures. Normally, reactions become less effective as the temperature decreases, but at ultracold temperatures, they can become very effective. We studied this counter-intuitive behavior for benchmark chemical reactions involving molecular hydrogen.

  4. Fabricating electrospun cellulose nanofibre adsorbents for ion-exchange chromatography.

    Science.gov (United States)

    Dods, Stewart R; Hardick, Oliver; Stevens, Bob; Bracewell, Daniel G

    2015-01-09

    Protein separation is an integral step in biopharmaceutical manufacture with diffusion-limited packed bed chromatography remaining the default choice for industry. Rapid bind-elute separation using convective mass transfer media offers advantages in productivity by operating at high flowrates. Electrospun nanofibre adsorbents are a non-woven fibre matrix of high surface area and porosity previously investigated as a bioseparation medium. The effects of compression and bed layers, and subsequent heat treatment after electrospinning cellulose acetate nanofibres were investigated using diethylaminoethyl (DEAE) or carboxylate (COO) functionalisations. Transbed pressures were measured and compared by compression load, COO adsorbents were 30%, 70% and 90% higher than DEAE for compressions 1, 5 and 10MPa, respectively, which was attributed to the swelling effect of hydrophilic COO groups. Dynamic binding capacities (DBCs) at 10% breakthrough were measured between 2000 and 12,000CV/h (2s and 0.3s residence times) under normal binding conditions, and DBCs increased with reactant concentration from 4 to 12mgBSA/mL for DEAE and from 10 to 21mglysozyme/mL for COO adsorbents. Comparing capacities of compression loads applied after electrospinning showed that the lowest load tested, 1MPa, yielded the highest DBCs for DEAE and COO adsorbents at 20mgBSA/mL and 27mglysozyme/mL, respectively. At 1MPa, DBCs were the highest for the lowest flowrate tested but stabilised for flowrates above 2000CV/h. For compression loads of 5MPa and 10MPa, adsorbents recorded lower DBCs than 1MPa as a result of nanofibre packing and reduced surface area. Increasing the number of bed layers from 4 to 12 showed decreasing DBCs for both adsorbents. Tensile strengths were recorded to indicate the mechanical robustness of the adsorbent and be related to packing the nanofibre adsorbents in large scale configurations such as pleated cartridges. Compared with an uncompressed adsorbent, compressions of 1, 5

  5. Elution by Le Chatelier's principle for maximum recyclability of adsorbents: applied to polyacrylamidoxime adsorbents for extraction of uranium from seawater.

    Science.gov (United States)

    Oyola, Yatsandra; Vukovic, Sinisa; Dai, Sheng

    2016-05-28

    Amidoxime-based polymer adsorbents have attracted interest within the last decade due to their high adsorption capacities for uranium and other rare earth metals from seawater. The ocean contains an approximated 4-5 billion tons of uranium and even though amidoxime-based adsorbents have demonstrated the highest uranium adsorption capacities to date, they are still economically impractical because of their limited recyclability. Typically, the adsorbed metals are eluted with a dilute acid solution that not only damages the amidoxime groups (metal adsorption sites), but is also not strong enough to remove the strongly bound vanadium, which decreases the adsorption capacity with each cycle. We resolved this challenge by incorporating Le Chatelier's principle to recycle adsorbents indefinitely. We used a solution with a high concentration of amidoxime-like chelating agents, such as hydroxylamine, to desorb nearly a 100% of adsorbed metals, including vanadium, without damaging the metal adsorption sites and preserving the high adsorption capacity. The method takes advantage of knowing the binding mode between the amidoxime ligand and the metal and mimics it with chelating agents that then in a Le Chatelier's manner removes metals by shifting to a new chemical equilibrium. For this reason the method is applicable to any ligand-metal adsorbent and it will make an impact on other extraction technologies.

  6. Specific heat and thermal conductivity of explosives, mixtures, and plastic-bonded explosives determined experimentally

    Energy Technology Data Exchange (ETDEWEB)

    Baytos, J.F.

    1979-09-01

    The specific heat and thermal conductivity of explosives and plastic-bonded explosives of interest to WX operations, determined experimentally, are reported in three tables. Specific heat was determined by differential scanning calorimetry against sapphire standards. Thermal conductivity was determined by two means: the guarded hot-plate method or the differential scanning calorimeter comparative method on miniature samples.

  7. Scattering properties of gas molecules on self-assembled monolayers using molecular dynamics simulation

    Science.gov (United States)

    Takeuchi, Hideki

    2016-11-01

    The scattering properties of argon gas molecules on the SAM (self-assembled monolayer) surface which consists of 1-propanethiol molecules chemically adsorbed on a gold surface have been investigated by using the molecular dynamics method. The trapping probability, the angular distribution and the angular scattering distribution for the gas molecule have been obtained for various incident energies and angles. It is shown that the trapping probability decreases with increasing the incident energy. The angular distribution for small incident angle is almost close to the cosine distribution. In addition, the partial accommodation coefficients of tangential momentum and energy for gas molecules are discussed.

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

    Energy Technology Data Exchange (ETDEWEB)

    Sotthewes, K.; Heimbuch, R.; Zandvliet, H. J. W. [Physics of Interfaces and Nanomaterials, MESA" + Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500AE Enschede (Netherlands)

    2015-10-07

    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 bridge” configuration, where two benzopyrrole groups (lobes) are connected to a Au-induced nanowire, whereas the other two lobes are connected to the adjacent nanowire. Three types of lobe configurations are found: a bright lobe, a dim lobe, and a fuzzy lobe. The dim and fuzzy lobes exhibit a well-defined switching behavior between two discrete levels, while the bright lobe shows a broad oscillation band. The observed dynamic behavior is induced by electrons that are injected into the LUMO+1 orbital of the CuPc molecule. By precisely adjusting the tip-molecule distance, the switching frequency of the lobes can be tuned accurately.

  9. Explosion characteristics of methane for CFD modeling and simulation of turbulent gas flow behavior during explosion

    Science.gov (United States)

    Skřínský, Jan; Vereš, Ján; Peer, Václav; Friedel, Pavel

    2016-06-01

    The effect of initial concentration on the explosion behavior of a stoichiometric CH4/O2/N2 mixture under air-combustion conditions was studied. Two mathematical models were used with the aim at simulating the gas explosion in the middle scale explosion vessel, and the associated effects of the temperature for different gas/air concentrations. Peak pressure, maximum rate of pressure rise and laminar burning velocity were measured from pressure time records of explosions occurring in a 1 m3 closed cylindrical vessel. The results of the models were validated considering a set of data (pressure time histories and root mean square velocity). The obtained results are relevant to the practice of gas explosion testing and the interpretation of test results and, they should be taken as the input data for CFD simulation to improve the conditions for standard tests.

  10. Small-scale explosive seam welding. [using ribbon explosive encased in lead sheath

    Science.gov (United States)

    Bement, L. J.

    1972-01-01

    A unique small scale explosive seam welding technique is reported that has successfully joined a variety of aluminum alloys and alloy combinations in thicknesses to 0.125 inch, as well as titanium in thicknesses to 0.056 inch. The explosively welded joints are less than one-half inch in width and apparently have no long length limitation. The ribbon explosive developed in this study contains very small quantities of explosive encased in a flexible thin lead sheath. The evaluation and demonstration of this welding technique was accomplished in three phases: evaluation and optimization of ten major explosive welding variables, the development of four weld joints, and an applicational analysis which included photomicrographs, pressure integrity tests, vacuum effects, and fabrication of some potentially useful structures in aluminum and titanium.

  11. Report on the treatability study for inerting small quantities of radioactive explosives and explosive components

    Energy Technology Data Exchange (ETDEWEB)

    Loyola, V.M.; Reber, S.D.

    1996-02-01

    As a result of Sandia`s radiation hardening testing on a variety of its explosive components, radioactive waste streams were generated and have to be disposed of as radioactive waste. Due to the combined hazards of explosives and radioactivity, Sandia`s Radioactive and Mixed Waste Management organization did not have a mechanism for disposal of these waste streams. This report documents the study done to provide a method for the removal of the explosive hazard from those waste streams. The report includes the design of the equipment used, procedures followed, results from waste stream analog tests and the results from the actual explosive inerting tests on radioactive samples. As a result of the inerting treatment, the waste streams were rendered non-explosive and, thus, manageable through normal radioactive waste disposal channels.

  12. Trapping molecules on chips

    CERN Document Server

    Santambrogio, Gabriele

    2015-01-01

    In the last years, it was demonstrated that neutral molecules can be loaded on a microchip directly from a supersonic beam. The molecules are confined in microscopic traps that can be moved smoothly over the surface of the chip. Once the molecules are trapped, they can be decelerated to a standstill, for instance, or pumped into selected quantum states by laser light or microwaves. Molecules are detected on the chip by time-resolved spatial imaging, which allows for the study of the distribution in the phase space of the molecular ensemble.

  13. [Endothelial cell adhesion molecules].

    Science.gov (United States)

    Ivanov, A N; Norkin, I A; Puchin'ian, D M; Shirokov, V Iu; Zhdanova, O Iu

    2014-01-01

    The review presents current data concerning the functional role of endothelial cell adhesion molecules belonging to different structural families: integrins, selectins, cadherins, and the immunoglobulin super-family. In this manuscript the regulatory mechanisms and factors of adhesion molecules expression and distribution on the surface of endothelial cells are discussed. The data presented reveal the importance of adhesion molecules in the regulation of structural and functional state of endothelial cells in normal conditions and in pathology. Particular attention is paid to the importance of these molecules in the processes of physiological and pathological angiogenesis, regulation of permeability of the endothelial barrier and cell transmigration.

  14. Extracting Uranium from Seawater: Promising AF Series Adsorbents

    Energy Technology Data Exchange (ETDEWEB)

    Das, S.; Oyola, Y.; Mayes, Richard T.; Janke, Chris J.; Kuo, L. -J.; Gill, G.; Wood, J. R.; Dai, S.

    2016-04-20

    A new family of high-surface-area polyethylene fiber adsorbents named the AF series was recently developed at the Oak Ridge National Laboratory (ORNL). The AF series adsorbents were synthesized by radiation-induced graft polymerization of acrylonitrile and itaconic acid (at different monomer/comonomer mol ratios) onto high surface area polyethylene fibers. The degree of grafting (%DOG) of AF series adsorbents was found to be 154-354%. The grafted nitrile groups were converted to amidoxime groups by treating with hydroxylamine. The amidoximated adsorbents were then conditioned with 0.44 M KOH at 80 °C followed by screening at ORNL with sodium-based synthetic aqueous solution, spiked with 8 ppm uranium. The uranium adsorption capacity in simulated seawater screening ranged from 170 to 200 g-U/kg-ads irrespective of %DOG. A monomer/comonomer molar ratio in the range of 7.57-10.14 seemed to be optimum for highest uranium loading capacity. Subsequently, the adsorbents were also tested with natural seawater at Pacific Northwest National Laboratory (PNNL) using flow-through column experiments to determine uranium loading capacity with varying KOH conditioning times at 80 °C. The highest adsorption capacity of AF1 measured after 56 days of marine testing was demonstrated as 3.9 g-U/kg-adsorbent and 3.2 g-U/kg-adsorbent for 1 and 3 h of KOH conditioning at 80 °C, respectively. Based on capacity values of several AF1 samples, it was observed that changing KOH conditioning from 1 to 3 h at 80 °C resulted in a 22-27% decrease in uranium adsorption capacity in seawater.

  15. Simulating thermal explosion of cyclotrimethylenetrinitramine-based explosives: Model comparison with experiment

    Science.gov (United States)

    Yoh, Jack J.; McClelland, Matthew A.; Maienschein, Jon L.; Wardell, Jeffrey F.; Tarver, Craig M.

    2005-04-01

    We compare two-dimensional model results with measurements for the thermal, chemical, and mechanical behavior in a thermal explosion experiment. Confined high explosives (HEs) are heated at a rate of 1°C/h until an explosion is observed. The heating, ignition, and deflagration phases are modeled using an Arbitrarily Lagrangian-Eulerian code (ALE3D) that can handle a wide range of time scales that vary from a structural to a dynamic hydrotime scale. During the preignition phase, quasistatic mechanics and diffusive thermal transfer from a heat source to the HE are coupled with the finite chemical reactions that include both endothermic and exothermic processes. Once the HE ignites, a hydrodynamic calculation is performed as a burn front propagates through the HE. Two cyclotrimethylenetrinitramine-based explosives, C-4 and PBXN-109, are considered, whose chemical-thermal-mechanical models are constructed based on measurements of thermal and mechanical properties along with small scale thermal explosion measurements. The simulated dynamic response of HE confinement during the explosive phase is compared to measurements in larger scale thermal explosion tests. The explosion temperatures for both HEs are predicted to within 5°C. Calculated and measured wall strains provide an indication of vessel pressurization during the heating phase and violence during the explosive phase. During the heating phase, simulated wall strains provide only an approximate representation of measured values indicating a better numerical treatment is needed to provide accurate results. The results also show that more numerical accuracy is needed for vessels with lesser confinement strength. For PBXN-109, the measured wall strains during the explosion are well represented by the ALE3D calculations.

  16. Simulating thermal explosion of RDX-based explosives: Model comparison with experiment

    Energy Technology Data Exchange (ETDEWEB)

    Yoh, J J; McClelland, M A; Maienschein, J L; Wardell, J F; Tarver, C M

    2004-10-11

    We compare two-dimensional model results with measurements for the thermal, chemical and mechanical behavior in a thermal explosion experiment. Confined high explosives are heated at a rate of 1 C per hour until an explosion is observed. The heating, ignition, and deflagration phases are modeled using an Arbitrarily Lagrangian-Eulerian code (ALE3D) that can handle a wide range of time scales that vary from a structural to a dynamic hydro time scale. During the pre-ignition phase, quasi-static mechanics and diffusive thermal transfer from a heat source to the HE are coupled with the finite chemical reactions that include both endothermic and exothermic processes. Once the HE ignites, a hydro dynamic calculation is performed as a burn front propagates through the HE. Two RDX-based explosives, C-4 and PBXN-109, are considered, whose chemical-thermal-mechanical models are constructed based on measurements of thermal and mechanical properties along with small scale thermal explosion measurements. The simulated dynamic response of HE confinement during the explosive phase is compared to measurements in large scale thermal explosion tests. The explosion temperatures for both HE's are predicted to within 5 C. Calculated and measured wall strains provide an indication of vessel pressurization during the heating phase and violence during the explosive phase. During the heating phase, simulated wall strains provide only an approximate representation of measured values indicating a better numerical treatment is needed to provide accurate results. The results also show that more numerical accuracy is needed for vessels with lesser confinement strength. For PBXN-109, the measured wall strains during the explosion are well represented by the ALE3D calculations.

  17. Ozonolysis of surface adsorbed methoxyphenols: kinetics of aromatic ring cleavage vs. alkene side-chain oxidation

    Directory of Open Access Journals (Sweden)

    E. M. O'Neill

    2013-07-01

    Full Text Available Lignin pyrolysis products, which include a variety of substituted methoxyphenols, constitute a major component of organics released by biomass combustion and may play a central role in the formation of atmospheric brown carbon. Understanding the atmospheric fate of these compounds upon exposure to trace gases is therefore critical to predicting the chemical and physical properties of biomass burning aerosol. We used diffuse reflectance infrared spectroscopy to monitor the heterogeneous ozonolysis of 4-propylguaiacol, eugenol, and isoeugenol adsorbed on NaCl and α-Al2O3 substrates. Adsorption of gaseous methoxyphenols onto these substrates produced near monolayer surface concentrations of 3 × 1018 molecules m-2. The subsequent dark heterogeneous ozonolysis of adsorbed 4-propylguaiacol cleaved the aromatic ring between the methoxy and phenol groups with the product conclusively identified by GC-MS and 1H-NMR. Kinetic analysis of eugenol and isoeugenol dark ozonolysis also suggested the formation of ring-cleaved products, although ozonolysis of the unsaturated substituent groups forming carboxylic acids and aldehydes was an order of magnitude faster. Average uptake coefficients for NaCl-adsorbed methoxyphenols were γ = 2.3 (±0.8 × 10-7 and 2 (±1 × 10-6 for ozonolysis of the aromatic ring and the unsaturated side chain, respectively, and reactions on α-Al2O3 were approximately two times slower. UV-visible radiation (λ>300 nm enhanced eugenol ozonolysis of the aromatic ring by a factor of 4(±1 but had no effect on ozonolysis of the alkene side-chain.

  18. High-resolution electron-energy-loss spectroscopy and photoelectron-diffraction studies of the geometric structure of adsorbates on single-crystal metal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Rosenblatt, D.H.

    1982-11-01

    Two techniques which have made important contributions to the understanding of surface phenomena are high resolution electron energy loss spectroscopy (EELS) and photoelectron diffraction (PD). EELS is capable of directly measuring the vibrational modes of clean and adsorbate covered metal surfaces. In this work, the design, construction, and performance of a new EELS spectrometer are described. These results are discussed in terms of possible structures of the O-Cu(001) system. Recommendations for improvements in this EELS spectrometer and guidelines for future spectrometers are given. PD experiments provide accurate quantitative information about the geometry of atoms and molecules adsorbed on metal surfaces. The technique has advantages when used to study disordered overlayers, molecular overlayers, multiple site systems, and adsorbates which are weak electron scatterers. Four experiments were carried out which exploit these advantages.

  19. Airport testing an explosives detection portal

    Energy Technology Data Exchange (ETDEWEB)

    Rhykerd, C.; Linker, K.; Hannum, D.; Bouchier, F.; Parmeter, J.

    1998-08-01

    At the direction of the US Congress, following the Pan Am 103 and TWA 800 crashes, the Federal Aviation Administration funded development of non-invasive techniques to screen airline passengers for explosives. Such an explosives detection portal, developed at Sandia National Laboratories, was field tested at the Albuquerque International airport in September 1997. During the 2-week field trial, 2,400 passengers were screened and 500 surveyed. Throughput, reliability, maintenance and sensitivity were studied. Follow-up testing at Sandia and at Idaho National Engineering and Environmental Laboratory was conducted. A passenger stands in the portal for five seconds while overhead fans blow air over his body. Any explosive vapors or dislodged particles are collected in vents at the feet. Explosives are removed from the air in a preconcentrator and subsequently directed into an ion mobility spectrometer for detection. Throughput measured 300 passengers per hour. The non-invasive portal can detect subfingerprint levels of explosives residue on clothing. A survey of 500 passengers showed a 97% approval rating, with 99% stating that such portals, if effective, should be installed in airports to improve security. Results of the airport test, as well as operational issues, are discussed.

  20. A scale-bridging modeling approach for anisotropic organic molecules at patterned semiconductor surfaces

    OpenAIRE

    Kleppmann, Nicola; Klapp, Sabine H. L.

    2014-01-01

    Hybrid systems consisting of organic molecules at inorganic semiconductor surfaces are gaining increasing importance as thin film devices for optoelectronics. The efficiency of such devices strongly depends on the collective behavior of the adsorbed molecules. In the present paper we propose a novel, coarse-grained model addressing the condensed phases of a representative hybrid system, that is, para-sexiphenyl (6P) at zinc-oxide (ZnO). Within our model, intermolecular interactions are repre-...