Ag-ZnO nanostructure for ANTA explosive molecule detection

Energy Technology Data Exchange (ETDEWEB)

Shaik, Ummar Pasha [Advanced Center of Research in High Energy Materials, University of Hyderabad, Hyderabad 500046 (India); Sangani, L. D. Varma [Centre for Advanced Studies in Electronics Science and Technology, School of Physics, University of Hyderabad (India); Gaur, Anshu [Department of Industrial Engineering, University of Trento, Via Sommarive9, Trento (Italy); Mohiddon, Md. Ahamad, E-mail: ahamed.vza@gmail.com [National Institute of Technology Andhra Pradesh, Tadepalliguem 534101, AP, India Phone : (+) 91-40-23134382, FAX: (+) 91-40-23010227 (India); Krishna, M. Ghanashyam [Advanced Center of Research in High Energy Materials, University of Hyderabad, Hyderabad 500046 (India); Centre for Advanced Studies in Electronics Science and Technology, School of Physics, University of Hyderabad (India); National Institute of Technology Andhra Pradesh, Tadepalliguem 534101, AP, India Phone : (+) 91-40-23134382, FAX: (+) 91-40-23010227 (India)

2016-05-23

Ag/ZnO nanostructure for surface enhanced Raman scattering application in the detection of ANTA explosive molecule is demonstrated. A highly rough ZnO microstructure was achieved by rapid thermal annealing of metallic Zn film. Different thickness Ag nanostructures are decorated over these ZnO microstructures by ion beam sputtering technique. Surface enhanced Raman spectroscopic studies carried out over Ag/ZnO substrates have shown three orders higher enhancement compared to bare Ag nanostructure deposited on the same substrate. The reasons behind such huge enhancement are discussed based on the morphology of the sample.

Total internal reflection sum-frequency generation spectroscopy and dense gold nanoparticles monolayer: a route for probing adsorbed molecules

International Nuclear Information System (INIS)

Tourillon, Gerard; Dreesen, Laurent; Volcke, Cedric; Sartenaer, Yannick; Thiry, Paul A; Peremans, Andre

2007-01-01

We show that sum-frequency generation spectroscopy performed in the total internal reflection configuration (TIR-SFG) combined with a dense gold nanoparticles monolayer allows us to study, with an excellent signal to noise ratio and high signal to background ratio, the conformation of adsorbed molecules. Dodecanethiol (DDT) was used as probe molecules in order to assess the potentialities of the approach. An enhancement of more than one order of magnitude of the SFG signals arising from the adsorbed species is observed with the TIR geometry compared to the external reflection one while the SFG non-resonant contribution remains the same for both configurations. Although further work is required to fully understand the origin of the SFG process on nanoparticles, our work opens new possibilities for studying nanostructures

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...

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

How to determine the handedness of single molecules using Coulomb explosion imaging

International Nuclear Information System (INIS)

Pitzer, Martin

2017-01-01

This tutorial is based on a doctoral thesis that was shortlisted for the 2016 AMOP dissertation prize of the German Physical Society (DPG). The principal achievement of the thesis was to use Coulomb explosion imaging (CEI) to determine the microscopic handedness (‘chirality’) of molecular structures on a single-molecule level. It thus shows how a technique developed in atomic physics can address a long-standing problem in chemistry. Owing to these disparate backgrounds, the tutorial has two facets: on the one hand, the history of molecular chirality and recent developments are very briefly reviewed. On the other hand, an account is given of different experimental approaches to CEI, on the physical processes in light-induced Coulomb explosion and—most importantly—on the aspects that are relevant when designing and performing such an experiment. As structural chirality occurs only in polyatomic molecules, special attention will be given to multiple ionization and multi-coincidence measurements. A short discussion of the results presented in earlier papers is given, followed by an outlook on experiments that are under way or can realistically be performed within the next years. (phd tutorial)

Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT).

Science.gov (United States)

Maurer, Reinhard J; Reuter, Karsten

2013-07-07

Accurate and efficient simulation of excited state properties is an important and much aspired cornerstone in the study of adsorbate dynamics on metal surfaces. To this end, the recently proposed linear expansion Δ-self-consistent field method by Gavnholt et al. [Phys. Rev. B 78, 075441 (2008)] presents an efficient alternative to time consuming quasi-particle calculations. In this method, the standard Kohn-Sham equations of density-functional theory are solved with the constraint of a non-equilibrium occupation in a region of Hilbert-space resembling gas-phase orbitals of the adsorbate. In this work, we discuss the applicability of this method for the excited-state dynamics of metal-surface mounted organic adsorbates, specifically in the context of molecular switching. We present necessary advancements to allow for a consistent quality description of excited-state potential-energy surfaces (PESs), and illustrate the concept with the application to Azobenzene adsorbed on Ag(111) and Au(111) surfaces. We find that the explicit inclusion of substrate electronic states modifies the topologies of intra-molecular excited-state PESs of the molecule due to image charge and hybridization effects. While the molecule in gas phase shows a clear energetic separation of resonances that induce isomerization and backreaction, the surface-adsorbed molecule does not. The concomitant possibly simultaneous induction of both processes would lead to a significantly reduced switching efficiency of such a mechanism.

Element-specific and site-specific ion desorption from adsorbed molecules by deep core-level photoexcitation at the K-edges

CERN Document Server

Baba, Y H

2003-01-01

This article reviews our recent works on the ion desorption from adsorbed and condensed molecules at low temperature following the core-level photoexcitations using synchrotron soft x-rays. The systems investigated here are adsorbed molecules with relatively heavy molecular weight containing third-row elements such as Si, P, S, and Cl. Compared with molecules composed of second-row elements, the highly element-specific and site-specific fragment-ion desorption were observed when we tune the photon energy at the dipole-allowed 1s -> sigma sup * (3p sup *) resonance. On the basis of the resonance Auger decay spectra around the 1s ionization thresholds, the observed highly specific ion desorption is interpreted by the localization of the excited electrons (here we call as 'spectator electrons') in the antibonding sigma sup * orbital. In order to separate the direct photo-induced process from the indirect processes triggered by the secondary electrons, the photon-stimulated ion desorption was also investigated in...

Thermodynamic characteristics of the adsorption of organic molecules on modified MCM-41 adsorbents

Science.gov (United States)

Gus'kov, V. Yu.; Sukhareva, D. A.; Salikhova, G. R.; Karpov, S. I.; Kudasheva, F. Kh.; Roessner, F.; Borodina, E. V.

2017-07-01

The adsorption of a number of organic molecules on samples of MCM-41 adsorbent modified with dichloromethylphenylsilane and subsequently treated with sulfuric acid (MDCS) and N-trimethoxysilylpropyl- N, N, N-trimethylammonium chloride (MNM) is studied. Specific retention volumes equal to the Henry constant are determined by means of inverse gas chromatography at infinite dilution. The thermodynamic characteristics of adsorption, the dispersive and specific components of the Helmholtz energy of adsorption, and the increment of the methyl group to the heat of adsorption are calculated. It is shown that the grafting of aminosilane and phenylsilane groups enhances the forces of dispersion and reduces specific interactions. A greater drop in polarity is observed for MDCS than for MNM, due to the stronger polarity of amoinosilane; the enthalpy factor makes the main contribution to the adsorption of organic compounds on the investigated adsorbents. It is found that the MNM sample is capable of the irreversible adsorption of alcohols.

Spins of adsorbed molecules investigated by the detection of Kondo resonance

Science.gov (United States)

Komeda, Tadahiro

2014-12-01

Surface magnetism has been one of the platforms to explore the magnetism in low dimensions. It is also a key component for the development of quantum information processes, which utilizes the spin degree of freedom. The Kondo resonance is a phenomenon that is caused by an interaction between an isolated spin and conduction electrons. First observed in the 1930s as an anomalous increase in the low-temperature resistance of metals embedded with magnetic atoms, the Kondo physics mainly studied the effects of bulk magnetic impurities in the resistivity. In the last 15 years it has undergone a revival by a scanning tunneling microscope (STM) which enables the measurement of the Kondo resonance at surfaces using an atomic scale point contact. The detection of the Kondo resonance can be a powerful tool to explore surface magnetism. In this article, I review recent studies of the surface spin of adsorbed molecules by the detection of the Kondo resonance. Researches on metal phthalocyanine (MPc) and porphyrin molecules will be examined. In addition, the Kondo resonance for double-decker lanthanoide Pc molecules will be discussed. Some of the double-decker Pc molecules show single-molecule magnet (SMM) behavior, which attracts attention as a material for electronic devices. For both classes, the ligand plays a crucial role in determining the parameters of the Kondo resonance, such as the Kondo temperature and the change of the shape from peak to Fano-dip. In addition, the spin in delocalized molecular orbital forms the Kondo resonance, which shows significant differences from the Kondo resonance formed by the metal spins. Since molecular orbital can be tuned in a flexible manner by the design of the molecule, the Kondo resonance formed by delocalized molecular orbital might expand the knowledge of this field.

Phase properties of elastic waves in systems constituted of adsorbed diatomic molecules on the (001) surface of a simple cubic crystal

Science.gov (United States)

Deymier, P. A.; Runge, K.

2018-03-01

A Green's function-based numerical method is developed to calculate the phase of scattered elastic waves in a harmonic model of diatomic molecules adsorbed on the (001) surface of a simple cubic crystal. The phase properties of scattered waves depend on the configuration of the molecules. The configurations of adsorbed molecules on the crystal surface such as parallel chain-like arrays coupled via kinks are used to demonstrate not only linear but also non-linear dependency of the phase on the number of kinks along the chains. Non-linear behavior arises for scattered waves with frequencies in the vicinity of a diatomic molecule resonance. In the non-linear regime, the variation in phase with the number of kinks is formulated mathematically as unitary matrix operations leading to an analogy between phase-based elastic unitary operations and quantum gates. The advantage of elastic based unitary operations is that they are easily realizable physically and measurable.

Surface Chemistry Dependence of Mechanochemical Reaction of Adsorbed Molecules-An Experimental Study on Tribopolymerization of α-Pinene on Metal, Metal Oxide, and Carbon Surfaces.

Science.gov (United States)

He, Xin; Kim, Seong H

2018-02-20

Mechanochemical reactions between adsorbate molecules sheared at tribological interfaces can induce association of adsorbed molecules, forming oligomeric and polymeric products often called tribopolymers). This study revealed the role or effect of surface chemistry of the solid substrate in mechanochemical polymerization reactions. As a model reactant, α-pinene was chosen because it was known to readily form tribopolymers at the sliding interface of stainless steel under vapor-phase lubrication conditions. Eight different substrate materials were tested-palladium, nickel, copper, stainless steel, gold, silicon oxide, aluminum oxide, and diamond-like carbon (DLC). All metal substrates and DLC were initially covered with surface oxide species formed naturally in air or during the oxidative sample cleaning. It was found that the tribopolymerization yield of α-pinene is much higher on the substrates that can chemisorb α-pinene, compared to the ones on which only physisorption occurs. From the load dependence of the tribopolymerization yield, it was found that the surfaces capable of chemisorption give a smaller critical activation volume for the mechanochemical reaction, compared to the ones capable of physisorption only. On the basis of these observations and infrared spectroscopy analyses of the adsorbed molecules and the produced polymers, it was concluded that the mechanochemical reaction mechanisms might be different between chemically reactive and inert surfaces and that the chemical reactivity of the substrate surface greatly influences the tribochemical polymerization reactions of adsorbed molecules.

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

International Nuclear Information System (INIS)

Wang, P.K.

1984-01-01

We have used NMR to determine the structure of acetylene (HC - CH) adsorbed at room temperature on small platinum particles by studying the 13 C- 13 C, 13 C- 1 H, and 1 H- 1 H dipolar interactions among the nuclei in the adsorbed molecules. We find a model of 77% CCH 2 and 23% HCCH to be the only one consistent with all of our data. The C-C bond length of the majority species, CCH 2 , is determined as 1.44 +- 0.02 A, midway between a single and double bond, suggesting that both carbon atoms bond to the surface. 36 references, 29 figures, 1 table

Stability, structural and electronic properties of benzene molecule adsorbed on free standing Au layer

Energy Technology Data Exchange (ETDEWEB)

Katoch, Neha, E-mail: nehakatoch2@gmail.com; Kapoor, Pooja; Sharma, Munish; Ahluwalia, P. K. [Physics Department, Himachal Pradesh University, Shimla, Himachal Pradesh, India 171005 (India); Kumar, Ashok [Center for Physical Sciences, School of Basic and Applied Sciences, Central University of Punjab, Bathinda, India, 151001 (India)

2016-05-23

We report stability and electronic properties of benzene molecule adsorbed on the Au atomic layer within the framework of density function theory (DFT). Horizontal configuration of benzene on the top site of Au monolayer prefers energetically over other studied configurations. On the adsorption of benzene, the ballistic conductance of Au monolayer is found to decrease from 4G{sub 0} to 2G{sub 0} suggesting its applications for the fabrications of organic sensor devices based on the Au atomic layers.

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

International Nuclear Information System (INIS)

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

2003-01-01

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

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

DEFF Research Database (Denmark)

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

2010-01-01

a large tolerance to monatomic surface steps on the Ag(110) surface. The observed behaviour is explained in terms of strong intermolecular hydrogen bonding and a strong surface-mediated directionality, assisted by a sufficient degree of molecular backbone flexibility. In contrast, the same kind of step......-edge crossing is not observed when the molecules are adsorbed on the isotropic Ag(111) or more reactive Cu(110) surfaces. On Ag(111), similar 1-D assemblies are formed to those on Ag(110), but they are oriented along the step edges. On Cu(110), the carboxylic groups of NDCA are deprotonated and form covalent...... bonds to the surface, a situation which is also achieved on Ag(110) by annealing to 200 degrees C. These results show that the formation of particular self-assembled molecular nanostructures depends significantly on a subtle balance between the adsorbate-adsorbate and adsorbate-substrate interactions...

Research topics in explosives - a look at explosives behaviors

International Nuclear Information System (INIS)

Maienschein, J L

2014-01-01

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

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...... transfer from molecules to substrate by means of circular dichroism in the angular distribution of valence photoelectrons for the extended domain of the chiral self-assembled molecular structure, formed by alaninol adsorbed on Cu(100). We show, by the dichroic behavior of a mixed molecule–copper valence...... state, that the presence of molecular chiral domains induces asymmetry in the interaction with the substrate and locally transfers the chiral character to the underlying metal atoms participating in the adsorption process; combined information related to the asymmetry of the initial electronic state...

Effect of substrate thickness on ejection of phenylalanine molecules adsorbed on free-standing graphene bombarded by 10 keV C{sub 60}

Energy Technology Data Exchange (ETDEWEB)

Golunski, M. [Institute of Physics, Jagiellonian University, ul. Lojasiewicza 11, 30-348 Krakow (Poland); Verkhoturov, S.V.; Verkhoturov, D.S.; Schweikert, E.A. [Department of Chemistry, Texas A& M University, College Station, TX 77840 (United States); Postawa, Z., E-mail: zbigniew.postawa@uj.edu.pl [Institute of Physics, Jagiellonian University, ul. Lojasiewicza 11, 30-348 Krakow (Poland)

2017-02-15

Highlights: • Substrate thickness has a prominent effect on the molecular ejection mechanism. • Collisions with projectile atoms leads to molecular ejection at thin substrates. • Interactions with deforming graphene sheet ejects molecules from thicker substrates. • Probability of fragmentation process decreases with the graphene substrate thickness. - Abstract: Molecular dynamics computer simulations have been employed to investigate the effect of substrate thickness on the ejection mechanism of phenylalanine molecules deposited on free-standing graphene. The system is bombarded from the graphene side by 10 keV C{sub 60} projectiles at normal incidence and the ejected particles are collected both in transmission and reflection directions. It has been found that the ejection mechanism depends on the substrate thickness. At thin substrates mostly organic fragments are ejected by direct collisions between projectile atoms and adsorbed molecules. At thicker substrates interaction between deforming topmost graphene sheet and adsorbed molecules becomes more important. As this process is gentle and directionally correlated, it leads predominantly to ejection of intact molecules. The implications of the results to a novel analytical approach in Secondary Ion Mass Spectrometry based on ultrathin free-standing graphene substrates and a transmission geometry are discussed.

Ultrafast Coulomb explosion of a diiodomethane molecule induced by an X-ray free-electron laser pulse.

Science.gov (United States)

Takanashi, Tsukasa; Nakamura, Kosuke; Kukk, Edwin; Motomura, Koji; Fukuzawa, Hironobu; Nagaya, Kiyonobu; Wada, Shin-Ichi; Kumagai, Yoshiaki; Iablonskyi, Denys; Ito, Yuta; Sakakibara, Yuta; You, Daehyun; Nishiyama, Toshiyuki; Asa, Kazuki; Sato, Yuhiro; Umemoto, Takayuki; Kariyazono, Kango; Ochiai, Kohei; Kanno, Manabu; Yamazaki, Kaoru; Kooser, Kuno; Nicolas, Christophe; Miron, Catalin; Asavei, Theodor; Neagu, Liviu; Schöffler, Markus; Kastirke, Gregor; Liu, Xiao-Jing; Rudenko, Artem; Owada, Shigeki; Katayama, Tetsuo; Togashi, Tadashi; Tono, Kensuke; Yabashi, Makina; Kono, Hirohiko; Ueda, Kiyoshi

2017-08-02

Coulomb explosion of diiodomethane CH 2 I 2 molecules irradiated by ultrashort and intense X-ray pulses from SACLA, the Japanese X-ray free electron laser facility, was investigated by multi-ion coincidence measurements and self-consistent charge density-functional-based tight-binding (SCC-DFTB) simulations. The diiodomethane molecule, containing two heavy-atom X-ray absorbing sites, exhibits a rather different charge generation and nuclear motion dynamics compared to iodomethane CH 3 I with only a single heavy atom, as studied earlier. We focus on charge creation and distribution in CH 2 I 2 in comparison to CH 3 I. The release of kinetic energy into atomic ion fragments is also studied by comparing SCC-DFTB simulations with the experiment. Compared to earlier simulations, several key enhancements are made, such as the introduction of a bond axis recoil model, where vibrational energy generated during charge creation processes induces only bond stretching or shrinking. We also propose an analytical Coulomb energy partition model to extract the essential mechanism of Coulomb explosion of molecules from the computed and the experimentally measured kinetic energies of fragment atomic ions by partitioning each pair Coulomb interaction energy into two ions of the pair under the constraint of momentum conservation. Effective internuclear distances assigned to individual fragment ions at the critical moment of the Coulomb explosion are then estimated from the average kinetic energies of the ions. We demonstrate, with good agreement between the experiment and the SCC-DFTB simulation, how the more heavily charged iodine fragments and their interplay define the characteristic features of the Coulomb explosion of CH 2 I 2 . The present study also confirms earlier findings concerning the magnitude of bond elongation in the ultrashort X-ray pulse duration, showing that structural damage to all but C-H bonds does not develop to a noticeable degree in the pulse length of ∼10

Nonadiabatic effects on surfaces: Kohn anomaly, electronic damping of adsorbate vibrations, and local heating of single molecules

International Nuclear Information System (INIS)

Kroeger, J

2008-01-01

Three aspects of electron-phonon coupling at metal surfaces are reviewed. One aspect is the Kohn effect, which describes an anomalous dispersion relation of surface phonons due to quasi-one-dimensional nesting of Fermi surface contours. The combination of electron energy loss spectroscopy and angle-resolved photoelectron spectroscopy allows us to unambiguously characterize Kohn anomaly systems. A second aspect is the nonadiabatic damping of adsorbate vibrations. Characteristic spectroscopic line shapes of vibrational modes allow us to estimate the amount of energy transfer between the vibrational mode and electron-hole pairs. Case studies of a Kohn anomaly and nonadiabatic damping are provided by the hydrogen- and deuterium-covered Mo(110) surface. As a third aspect of interaction between electrons and phonons, local heating of a C 60 molecule adsorbed on Cu(100) and in contact with the tip of a scanning tunnelling microscope is covered

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.

Adsorbates in a Box: Titration of Substrate Electronic States

Science.gov (United States)

Cheng, Zhihai; Wyrick, Jonathan; Luo, Miaomiao; Sun, Dezheng; Kim, Daeho; Zhu, Yeming; Lu, Wenhao; Kim, Kwangmoo; Einstein, T. L.; Bartels, Ludwig

2010-08-01

Nanoscale confinement of adsorbed CO molecules in an anthraquinone network on Cu(111) with a pore size of ≈4nm arranges the CO molecules in a shell structure that coincides with the distribution of substrate confined electronic states. Molecules occupy the states approximately in the sequence of rising electron energy. Despite the sixfold symmetry of the pore boundary itself, the adsorbate distribution adopts the threefold symmetry of the network-substrate system, highlighting the importance of the substrate even for such quasi-free-electron systems.

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

International Nuclear Information System (INIS)

Shapter, J.G.; Rogers, B.L.; Ford, M.J.

2003-01-01

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

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

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.

Photodissociation of aligned CH3I and C6H3F2I molecules probed with time-resolved Coulomb explosion imaging by site-selective extreme ultraviolet ionization.

Science.gov (United States)

Amini, Kasra; Savelyev, Evgeny; Brauße, Felix; Berrah, Nora; Bomme, Cédric; Brouard, Mark; Burt, Michael; Christensen, Lauge; Düsterer, Stefan; Erk, Benjamin; Höppner, Hauke; Kierspel, Thomas; Krecinic, Faruk; Lauer, Alexandra; Lee, Jason W L; Müller, Maria; Müller, Erland; Mullins, Terence; Redlin, Harald; Schirmel, Nora; Thøgersen, Jan; Techert, Simone; Toleikis, Sven; Treusch, Rolf; Trippel, Sebastian; Ulmer, Anatoli; Vallance, Claire; Wiese, Joss; Johnsson, Per; Küpper, Jochen; Rudenko, Artem; Rouzée, Arnaud; Stapelfeldt, Henrik; Rolles, Daniel; Boll, Rebecca

2018-01-01

We explore time-resolved Coulomb explosion induced by intense, extreme ultraviolet (XUV) femtosecond pulses from a free-electron laser as a method to image photo-induced molecular dynamics in two molecules, iodomethane and 2,6-difluoroiodobenzene. At an excitation wavelength of 267 nm, the dominant reaction pathway in both molecules is neutral dissociation via cleavage of the carbon-iodine bond. This allows investigating the influence of the molecular environment on the absorption of an intense, femtosecond XUV pulse and the subsequent Coulomb explosion process. We find that the XUV probe pulse induces local inner-shell ionization of atomic iodine in dissociating iodomethane, in contrast to non-selective ionization of all photofragments in difluoroiodobenzene. The results reveal evidence of electron transfer from methyl and phenyl moieties to a multiply charged iodine ion. In addition, indications for ultrafast charge rearrangement on the phenyl radical are found, suggesting that time-resolved Coulomb explosion imaging is sensitive to the localization of charge in extended molecules.

Coulomb explosion of large penetrating molecular clusters

International Nuclear Information System (INIS)

Wegner, H.E.; Thieberger, P.

1981-01-01

The main purpose of these Coulomb explosion measurements is to determine what kind of structure these and other complex molecules may have and also to determine what other special phenomena may come into play as these complex molecules pass through matter. Although the first preliminary measurements involving the Coulomb explosion of these molecules was reported at this workshop last year, the results are briefly summarized before going on to the more recent measurements obtained with a completely new kind of detector system. This new image intensifier detector system, coupled with a microcomputer, has proven to be a valuable tool in the study of the Coulomb explosion of complex molecules that penetrate matter. In the future, with some additional improvements in the system, and much better statistics for most of the molecules studied to date, it is expected that much new information will be gained about the structure of many kinds of complex molecular ions including the special effects that may be encountered when these fast molecular ions penetrate matter

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

Adsorbate-induced lifting of substrate relaxation is a general mechanism governing titania surface chemistry.

Science.gov (United States)

Silber, David; Kowalski, Piotr M; Traeger, Franziska; Buchholz, Maria; Bebensee, Fabian; Meyer, Bernd; Wöll, Christof

2016-09-30

Under ambient conditions, almost all metals are coated by an oxide. These coatings, the result of a chemical reaction, are not passive. Many of them bind, activate and modify adsorbed molecules, processes that are exploited, for example, in heterogeneous catalysis and photochemistry. Here we report an effect of general importance that governs the bonding, structure formation and dissociation of molecules on oxidic substrates. For a specific example, methanol adsorbed on the rutile TiO 2 (110) single crystal surface, we demonstrate by using a combination of experimental and theoretical techniques that strongly bonding adsorbates can lift surface relaxations beyond their adsorption site, which leads to a significant substrate-mediated interaction between adsorbates. The result is a complex superstructure consisting of pairs of methanol molecules and unoccupied adsorption sites. Infrared spectroscopy reveals that the paired methanol molecules remain intact and do not deprotonate on the defect-free terraces of the rutile TiO 2 (110) surface.

Kinetics of conformational changes of fibronectin adsorbed onto model surfaces.

Science.gov (United States)

Baujard-Lamotte, L; Noinville, S; Goubard, F; Marque, P; Pauthe, E

2008-05-01

Fibronectin (FN), a large glycoprotein found in body fluids and in the extracellular matrix, plays a key role in numerous cellular behaviours. We investigate FN adsorption onto hydrophilic bare silica and hydrophobic polystyrene (PS) surfaces using Fourier transform infrared spectroscopy-attenuated total reflection (FTIR-ATR) in aqueous medium. Adsorption kinetics using different bulk concentrations of FN were followed for 2h and the surface density of adsorbed FN and its time-dependent conformational changes were determined. When adsorption occurs onto the hydrophilic surface, FN molecules keep their native conformation independent of the adsorption conditions, but the amount of adsorbed FN increases with time and the bulk concentration. Although the protein surface density is the same on the hydrophobic PS surface, this has a strong impact on the average conformation of the adsorbed FN layer. Indeed, interfacial hydration changes induced by adsorption onto the hydrophobic surface lead to a decrease in unhydrated beta-sheet content and cause an increase in hydrated beta-strand and hydrated random domain content of adsorbed FN. This conformational change is mainly dependent on the bulk concentration. Indeed, at low bulk concentrations, the secondary structures of adsorbed FN molecules undergo strong unfolding, allowing an extended and hydrated conformation of the protein. At high bulk concentrations, the molecular packing reduces the unfolding of the stereoregular structures of the FN molecules, preventing stronger spreading of the protein.

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

International Nuclear Information System (INIS)

Kenny, T.W.

1989-05-01

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

High resolution spectroscopy on adsorbed molecules on a Ni (110)-surface: vibrational states and electronic levels

International Nuclear Information System (INIS)

Kardinal, I.

1998-01-01

The complementary techniques of HR-XPS and HREELS have been applied to two distinct problems. The first studies adsorption and dissociation of C 2 N 2 on Ni (110) at room temperature (RT) and at 90 K and its co-adsorption with CO. At RT C 2 N 2 dissociates and forms a c(2x2)-CN structure. The resulting CN is found to be bound in the grooves of the (110) surface yielding the lowest C-N vibrational energy yet observed. C 2 N 2 was found to dissociate even at 90 K however the resulting CN overlayer after warming to RT showed remarkable differences to that of the RT adsorption. As well as the in-groove species a number of adsorption sites on the ridges with a bond order higher have been identified. Preadsorbed CO is completely driven of the Ni (110) surface by co-adsorption of CN at RT. HREELS indicates that first CO is desorbed from the on-top-sites and then from the bridge-sites of the (110)-ridges involving a considerable increase of the HREELS cross section for the CO on the bridge-sites. Also the signal intensity of the coadsorbed CN is suppressed by the CO present on the surface. The second study investigated the adsorption of bithiophene (BiT) on clean Ni (110) and the S-modified c(2x2)-S-Ni (110) and p(4x1)-S-Ni (110). The latter provided a strongly structured substrate which forced the assembly of the adsorbed BiT-molecules. The high degree of order of this adsorbate/substrate system was obvious in both the HR-XPS results and the BREELS results with strong azimuthal anisotropy. This system was used to asses the ability to use the HREELS impact selection rules to determine molecular orientation of a reasonably complex adsorbate overlayer. (author)

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.

Carbon nanotubes-based chemiresistive immunosensor for small molecules: detection of nitroaromatic explosives.

Science.gov (United States)

Park, Miso; Cella, Lakshmi N; Chen, Wilfred; Myung, Nosang V; Mulchandani, Ashok

2010-12-15

In recent years, there has been a growing focus on use of one-dimensional (1-D) nanostructures, such as carbon nanotubes and nanowires, as transducer elements for label-free chemiresistive/field-effect transistor biosensors as they provide label-free and high sensitivity detection. While research to-date has elucidated the power of carbon nanotubes- and other 1-D nanostructure-based field effect transistors immunosensors for large charged macromolecules such as proteins and viruses, their application to small uncharged or charged molecules has not been demonstrated. In this paper we report a single-walled carbon nanotubes (SWNTs)-based chemiresistive immunosensor for label-free, rapid, sensitive and selective detection of 2,4,6-trinitrotoluene (TNT), a small molecule. The newly developed immunosensor employed a displacement mode/format in which SWNTs network forming conduction channel of the sensor was first modified with trinitrophenyl (TNP), an analog of TNT, and then ligated with the anti-TNP single chain antibody. Upon exposure to TNT or its derivatives the bound antibodies were displaced producing a large change, several folds higher than the noise, in the resistance/conductance of SWNTs giving excellent limit of detection, sensitivity and selectivity. The sensor detected between 0.5 ppb and 5000 ppb TNT with good selectivity to other nitroaromatic explosives and demonstrated good accuracy for monitoring TNT in untreated environmental water matrix. We believe this new displacement format can be easily generalized to other one-dimensional nanostructure-based chemiresistive immuno/affinity-sensors for detecting small and/or uncharged molecules of interest in environmental monitoring and health care. Copyright © 2010 Elsevier B.V. All rights reserved.

Self-consistent field theory of polymer-ionic molecule complexation

OpenAIRE

Nakamura, Issei; Shi, An-Chang

2010-01-01

A self-consistent field theory is developed for polymers that are capable of binding small ionic molecules (adsorbates). The polymer-ionic molecule association is described by Ising-like binding variables, C_(i)^(a)(kΔ)(= 0 or 1), whose average determines the number of adsorbed molecules, nBI. Polymer gelation can occur through polymer-ionic molecule complexation in our model. For polymer-polymer cross-links through the ionic molecules, three types of solutions for nBI are obtained, depending...

Irradiation Degradation of Adsorbents for Minor Actinides Recovery

International Nuclear Information System (INIS)

Watanabe, S.; Sano, Y.; Kofuji, H.; Takeuchi, M.; Koizumi, T.

2015-01-01

Extraction chromatography is one of the promising technologies for minor actinides (MA: Am and Cm) recovery from high-level liquid waste. The degradation behaviour of the organic species in the adsorbents under radiation exposure is important to discuss the safety and durability of the adsorbent in the extraction chromatography process. In this study, gamma-ray irradiation experiments on TODGA/SiO 2 -P adsorbent were carried out to investigate the degradation products from radiolysis of the adsorbent. The degraded organic species eluted from the adsorbent and those remaining inside the adsorbent were thoroughly identified by GC/MS, FT-IR and NMR analyses. The species suspected as hydrolysis products of TODGA were mainly detected from the analyses. Since some radicals such as.H or.OH are generated by the gamma-ray irradiation on water molecules, it was discussed that the radicals products from radiolysis of HNO 3 solution are related to the degradation reaction of the extractants. (authors)

Density functional theory study the effects of oxygen-containing functional groups on oxygen molecules and oxygen atoms adsorbed on carbonaceous materials.

Science.gov (United States)

Qi, Xuejun; Song, Wenwu; Shi, Jianwei

2017-01-01

Density functional theory was used to study the effects of different types of oxygen-containing functional groups on the adsorption of oxygen molecules and single active oxygen atoms on carbonaceous materials. During gasification or combustion reactions of carbonaceous materials, oxygen-containing functional groups such as hydroxyl(-OH), carbonyl(-CO), quinone(-O), and carboxyl(-COOH) are often present on the edge of graphite and can affect graphite's chemical properties. When oxygen-containing functional groups appear on a graphite surface, the oxygen molecules are strongly adsorbed onto the surface to form a four-member ring structure. At the same time, the O-O bond is greatly weakened and easily broken. The adsorption energy value indicates that the adsorption of oxygen molecules changes from physisorption to chemisorption for oxygen-containing functional groups on the edge of a graphite surface. In addition, our results indicate that the adsorption energy depends on the type of oxygen-containing functional group. When a single active oxygen atom is adsorbed on the bridge site of graphite, it gives rise to a stable epoxy structure. Epoxy can cause deformation of the graphite lattice due to the transition of graphite from sp2 to sp3 after the addition of an oxygen atom. For quinone group on the edge of graphite, oxygen atoms react with carbon atoms to form the precursor of CO2. Similarly, the single active oxygen atoms of carbonyl groups can interact with edge carbon atoms to form the precursor of CO2. The results show that oxygen-containing functional groups on graphite surfaces enhance the activity of graphite, which promotes adsorption on the graphite surface.

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

NARCIS (Netherlands)

Sotthewes, Kai; Heimbuch, Rene; Zandvliet, Henricus 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

Ecological applications of the irradiated adsorbents

International Nuclear Information System (INIS)

Tusseyev, T.

2004-01-01

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

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.

Structures of adsorbed CO on atomically smooth and on stepped sngle crystal surfaces

International Nuclear Information System (INIS)

Madey, T.E.; Houston, J.E.

1980-01-01

The structures of molecular CO adsorbed on atomically smooth surfaces and on surfaces containing monatomic steps have been studied using the electron stimulated desorption ion angular distribution (ESDIAD) method. For CO adsorbed on the close packed Ru(001) and W(110) surfaces, the dominant bonding mode is via the carbon atom, with the CO molecular axis perpendicular to the plane of the surface. For CO on atomicaly rough Pd(210), and for CO adsorbed at step sites on four different surfaces vicinal to W(110), the axis of the molecule is tilted or inclined away from the normal to the surface. The ESDIAD method, in which ion desorption angles are related to surface bond angles, provides a direct determination of the structures of adsorbed molecules and molecular complexes on surfaces

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.

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...... found a modulated 4 x 4 structure. Energy, structure-factor intensities, peak positions, and epitaxial rotation angles as a function of temperature and coverage have been determined from the simulations. Good agreement with theory and experimental data is found.......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...... 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...

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.

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

International Nuclear Information System (INIS)

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√3 x 4)-rectangular phase of benzene and carbon monoxide coadsorbed on Pt(111) is analyzed. Benzene molecules adsorb in bridge sites parallel to and 2.10 +- 0.10 A above the surface. The carbon ring is expanded, with an average C-C bond length of 1.72 +- 0.15 A. The carbon monoxide molecules also adsorb in bridge sites. The structure of the (√3 x √3) reconstruction on the (111) face of the α-CuAl alloy has been determined

Sensitivities of ionic explosives

Science.gov (United States)

Politzer, Peter; Lane, Pat; Murray, Jane S.

2017-03-01

We have investigated the relevance for ionic explosive sensitivity of three factors that have been demonstrated to be related to the sensitivities of molecular explosives. These are (1) the maximum available heat of detonation, (2) the amount of free space per molecule (or per formula unit) in the crystal lattice and (3) specific features of the electrostatic potential on the molecular or ionic surface. We find that for ionic explosives, just as for molecular ones, there is an overall tendency for impact sensitivity to increase as the maximum detonation heat release is greater. This means that the usual emphasis upon designing explosives with large heats of detonation needs to be tempered somewhat. We also show that a moderate detonation heat release does not preclude a high level of detonation performance for ionic explosives, as was already demonstrated for molecular ones. Relating the free space per formula unit to sensitivity may require a modified procedure for ionic explosives; this will continue to be investigated. Finally, an encouraging start has been made in linking impact sensitivities to the electrostatic potentials on ionic surfaces, although limited so far to ammonium salts.

Self-consistent field theory of polymer-ionic molecule complexation.

Science.gov (United States)

Nakamura, Issei; Shi, An-Chang

2010-05-21

A self-consistent field theory is developed for polymers that are capable of binding small ionic molecules (adsorbates). The polymer-ionic molecule association is described by Ising-like binding variables, C(i) ((a))(kDelta)(=0 or 1), whose average determines the number of adsorbed molecules, n(BI). Polymer gelation can occur through polymer-ionic molecule complexation in our model. For polymer-polymer cross-links through the ionic molecules, three types of solutions for n(BI) are obtained, depending on the equilibrium constant of single-ion binding. Spinodal lines calculated from the mean-field free energy exhibit closed-loop regions where the homogeneous phase becomes unstable. This phase instability is driven by the excluded-volume interaction due to the single occupancy of ion-binding sites on the polymers. Moreover, sol-gel transitions are examined using a critical degree of conversion. A gel phase is induced when the concentration of adsorbates is increased. At a higher concentration of the adsorbates, however, a re-entrance from a gel phase into a sol phase arises from the correlation between unoccupied and occupied ion-binding sites. The theory is applied to a model system, poly(vinyl alcohol) and borate ion in aqueous solution with sodium chloride. Good agreement between theory and experiment is obtained.

MEMS-based Porous Silicon Preconcentrators Filled with Carbopack-B for Explosives Detection

OpenAIRE

Camara , El Hadji Malik; James , Franck; Breuil , Philippe; Pijolat , Christophe; Briand , Danick; De Rooij , Nicolaas F

2014-01-01

International audience; In this paper we report the detection of explosive compounds using a miniaturized gas preconcentrator (μGP) made of porous silicon (PS) filled in with Carbopack B as an adsorbent material. The μGP includes also a platinum heater patterned at the backside and fluidic connectors sealed on the glass cover. Our μGP is designed and optimized through fluidic and thermal simulations for meeting the requirements of trace explosives detection. The thermal mass of the device was...

Radiolysis of alanine adsorbed in a clay mineral

Energy Technology Data Exchange (ETDEWEB)

Aguilar-Ovando, Ellen Y.; Negron-Mendoza, Alicia [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico (UNAM), Circuito Exterior s/n, Ciudad Universitaria, Apartado Postal 70-543, Deleg. Coyoacan, C.P. 04510 (Mexico)

2013-07-03

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

Radiolysis of alanine adsorbed in a clay mineral

International Nuclear Information System (INIS)

Aguilar-Ovando, Ellen Y.; Negrón-Mendoza, Alicia

2013-01-01

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

The Dynamics and Structures of Adsorbed Surfaces

DEFF Research Database (Denmark)

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

1978-01-01

. Elastic neutron diffraction measurements, determining the two-dimensional structural ordering of the adsorbed films, have been performed on layers of N2, Ar, H2, D2, O2, Kr, and He. Measurements on layers of larger molecules such as CD4 and ND3 have also been reported. Inelastic neutron scattering...... measurements, studying the dynamics of the adsorbed films are only possible in a few especially favourable cases such as 36Ar and D2 films, where the coherent phonon scattering cross-sections are very large. In other cases incoherent scattering from hydrogen can give information about e.g. the mobility...

Shock compression and flash-heating of molecular adsorbates on the picosecond time scale

Science.gov (United States)

Berg, Christopher Michael

An ultrafast nonlinear coherent laser spectroscopy termed broadband multiplex vibrational sum-frequency generation (SFG) with nonresonant suppression was employed to monitor vibrational transitions of molecular adsorbates on metallic substrates during laser-driven shock compression and flash-heating. Adsorbates were in the form of well-ordered self-assembled monolayers (SAMs) and included molecular explosive simulants, such as nitroaromatics, and long chain-length alkanethiols. Based on reflectance measurements of the metallic substrates, femtosecond flash-heating pulses were capable of producing large-amplitude temperature jumps with DeltaT = 500 K. Laser-driven shock compression of SAMs produced pressures up to 2 GPa, where 1 GPa ≈ 1 x 104 atm. Shock pressures were estimated via comparison with frequency shifts observed in the monolayer vibrational transitions during hydrostatic pressure measurements in a SiC anvil cell. Molecular dynamics during flash-heating and shock loading were probed with vibrational SFG spectroscopy with picosecond temporal resolution and sub-nanometer spatial resolution. Flash-heating studies of 4-nitrobenzenethiolate (NBT) on Au provided insight into effects from hot-electron excitation of the molecular adsorbates at early pump-probe delay times. At longer delay times, effects from the excitation of SAM lattice modes and lower-energy NBT vibrations were shown. In addition, flash-heating studies of alkanethiolates demonstrated chain disordering behaviors as well as interface thermal conductances across the Au-SAM junction, which was of specific interest within the context of molecular electronics. Shock compression studies of molecular explosive simulants, such as 4-nitrobenzoate (NBA), demonstrated the proficiency of this technique to observe shock-induced molecular dynamics, in this case orientational dynamics, on the picosecond time scale. Results validated the utilization of these refined shock loading techniques to probe the shock

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

International Nuclear Information System (INIS)

Goncalves, M.R.; Marti, O.; Fabian Enderle, F.

2012-01-01

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. excitation: by far-field illumination of metal nanostructures or rough metal Raman scattering cross-section of gold-palladium target Temporal Fluctuation in SERS Temporal and spectral fluctuations.

Electronic properties of adsorbates and clean surfaces of metals and semiconductors

International Nuclear Information System (INIS)

Lecante, J.

1980-01-01

This paper surveys recent progress in experimental studies on electronic properties of adsorbates and clean metal surfaces. Electron spectroscopy and particularly angle resolved photoelectron spectroscopy appears to be a very powerful tool to get informations on electronic levels of adsorbates or clean surfaces. Moreover this technique may also give informations about the atomic geometry of the surface. Experimental investigation about surface plasmons, surface states, core level shifts are presented for clean surfaces. As examples of adsorbate covered surfaces two typical cases are chosen: two dimensional band structure and oriented molecules. Finally the photoelectron diffraction may be used for surface structure determination either in the case of an adsorbate or a clean metal surface [fr

SFG investigation of adsorbed CO and NO on NiO(111) surface

Energy Technology Data Exchange (ETDEWEB)

Bandara, Athula; Dobashi, Shinsaku; Kubota, Jun; Onda, Ken; Wada, Akihide; Domen, Kazunari; Hirose, Chiaki [Tokyo Inst. of Tech., Yokohama (Japan). Research Lab. of Resources Utilization; Kano, S.S.

1997-07-01

Adsorption structures of CO and NO on the NiO(111) film grown on Ni(111) crystal have been investigated by sum frequency generation (SFG) spectroscopy and infrared reflection absorption spectroscopy (IRAS). The CO stretching band of adsorbed CO on NiO(111) was observed at 2144 cm{sup -1} on the SFG spectra for both p- and s-polarized visible light. However, adsorbed NO on NiO(111) was observed at 1805 cm{sup -1} on the SFG spectra only for the p-polarized visible light. The results suggest that the adsorbed CO molecule was tilted from the surface normal but the NO molecule was perpendicular to the surface. These orientations of CO and NO reflect the surface structure of NiO(111) which has (2 x 2)-reconstructed microfacets. Adsorption of CO on Ni(111) instead of NiO(111) was also examined by SFG and IRAS. Absorption bands due to linear and bridged CO were observed at 2076 and 1918 cm{sup -1}, respectively, by IRAS. On the other hand, the linear CO molecules on Ni(111) gave an SFG peak at 2076 cm{sup -1} only for the p-polarized visible light indicating the CO molecules are perpendicular to the surface, and bridged CO molecules did not give any SFG signal. The absence of the bridged CO signal is believed to be due to the smaller Raman tensor of bridged CO. (author)

SFG investigation of adsorbed CO and NO on NiO(111) surface

International Nuclear Information System (INIS)

Bandara, Athula; Dobashi, Shinsaku; Kubota, Jun; Onda, Ken; Wada, Akihide; Domen, Kazunari; Hirose, Chiaki; Kano, S.S.

1997-01-01

Adsorption structures of CO and NO on the NiO(111) film grown on Ni(111) crystal have been investigated by sum frequency generation (SFG) spectroscopy and infrared reflection absorption spectroscopy (IRAS). The CO stretching band of adsorbed CO on NiO(111) was observed at 2144 cm -1 on the SFG spectra for both p- and s-polarized visible light. However, adsorbed NO on NiO(111) was observed at 1805 cm -1 on the SFG spectra only for the p-polarized visible light. The results suggest that the adsorbed CO molecule was tilted from the surface normal but the NO molecule was perpendicular to the surface. These orientations of CO and NO reflect the surface structure of NiO(111) which has (2 x 2)-reconstructed microfacets. Adsorption of CO on Ni(111) instead of NiO(111) was also examined by SFG and IRAS. Absorption bands due to linear and bridged CO were observed at 2076 and 1918 cm -1 , respectively, by IRAS. On the other hand, the linear CO molecules on Ni(111) gave an SFG peak at 2076 cm -1 only for the p-polarized visible light indicating the CO molecules are perpendicular to the surface, and bridged CO molecules did not give any SFG signal. The absence of the bridged CO signal is believed to be due to the smaller Raman tensor of bridged CO. (author)

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.

Adsorption of diclofenac and nimesulide on activated carbon: Statistical physics modeling and effect of adsorbate size

Science.gov (United States)

Sellaoui, Lotfi; Mechi, Nesrine; Lima, Éder Cláudio; Dotto, Guilherme Luiz; Ben Lamine, Abdelmottaleb

2017-10-01

Based on statistical physics elements, the equilibrium adsorption of diclofenac (DFC) and nimesulide (NM) on activated carbon was analyzed by a multilayer model with saturation. The paper aimed to describe experimentally and theoretically the adsorption process and study the effect of adsorbate size using the model parameters. From numerical simulation, the number of molecules per site showed that the adsorbate molecules (DFC and NM) were mostly anchored in both sides of the pore walls. The receptor sites density increase suggested that additional sites appeared during the process, to participate in DFC and NM adsorption. The description of the adsorption energy behavior indicated that the process was physisorption. Finally, by a model parameters correlation, the size effect of the adsorbate was deduced indicating that the molecule dimension has a negligible effect on the DFC and NM adsorption.

First-principles investigations of electronic and magnetic properties of SrTiO3 (001) surfaces with adsorbed ethanol and acetone molecules

Science.gov (United States)

Adeagbo, Waheed A.; Fischer, Guntram; Hergert, Wolfram

2011-05-01

First-principles methods based on density functional theory are used to investigate the electronic and magnetic properties of molecular interaction of the TiO2 terminated SrTiO3 (100) surface with ethanol or acetone. Both the perfect surface and the surface with an oxygen or a titanium vacancy in the top layer are considered. Ethanol and acetone are preferentially adsorbed molecularly via their respective oxygen atom on top of the Ti atom on the perfect surface. In case of an oxygen vacancy the adsorption of ethanol or acetone occurs directly on top of the vacancy and does not significantly affect the magnetism caused by the vacancy. In the case of a titanium vacancy both adsorbates occupy positions above Ti atoms. During this adsorption process the ethanol molecule dissociates into a CH3CO radical and three hydrogen atoms. The latter form hydroxide bonds with three of the four dangling oxygen bonds around the Ti vacancy and any magnetic moment induced by the Ti vacancy is annihilated. Thus the ethanol and acetone have a different impact on the surface magnetism of the SrTiO3 (100) surface.

Atkins' molecules

CERN Document Server

Atkins, Peters

2003-01-01

Originally published in 2003, this is the second edition of a title that was called 'the most beautiful chemistry book ever written'. In it, we see the molecules responsible for the experiences of our everyday life - including fabrics, drugs, plastics, explosives, detergents, fragrances, tastes, and sex. With engaging prose Peter Atkins gives a non-technical account of an incredible range of aspects of the world around us, showing unexpected connections, and giving an insight into how this amazing world can be understood in terms of the atoms and molecules from which it is built. The second edition includes dozens of extra molecules, graphical presentation, and an even more accessible and enthralling account of the molecules themselves.

Probing the dynamics of 3He atoms adsorbed on MCM-41 with pulsed NMR

Science.gov (United States)

Huan, C.; Masuhara, N.; Adams, J.; Lewkowitz, M.; Sullivan, N. S.

2018-03-01

We report measurements of the nuclear spin-spin and spin-lattice relaxation times for 3He adsorbed on MCM-41 for temperatures 0.08 < T < 1.2 K. Deviations from Curie behavior are observed at low temperatures. The relaxation times exhibit a two-component behavior representing the differing dynamics of the mobile quasi-free molecules in the center of the tubes compared to the adsorbed layer on the walls. The amplitudes of the two components provide an accurate measure of the number of fluid-like molecules traveling in the center of the nanotubes.

Studies of ethylene hydrogenation and of adsorbed C/sub 2/H/sub 4/ and H/sub 2/ on chromia and lanthana catalysts

Energy Technology Data Exchange (ETDEWEB)

Khodakov, Y.S.; Makarov, P.A.; Delzer, G.; Minachev, K.M.

1980-01-01

Temperature-programed desorption of ethylene or hydrogen adsorbed at -78/sup 0/, -68/sup 0/, and +20/sup 0/C on chromic oxide, a 1:7 chromic oxide/alumina catalyst prepared by impregnation, alumina, and lanthanum oxide pretreated at 400/sup 0/-900/sup 0/C in vacuo showed that ethylene adsorbed on these oxides on three different sites from which it desorbed at -40/sup 0/ to +10/sup 0/C, at 50/sup 0/-100/sup 0/C, and at 350/sup 0/-400/sup 0/C; and that hydrogen adsorbed only on the latter two sites. One preadsorbed ethylene molecule was displaced at room temperature by 16 molecules of carbon monoxide, 79 molecules of carbon dioxide, or 135 molecules of water. Hydrogen was displaced at lower temperature. The nature of the surface sites and of the adsorbed species, and their reactivities are discussed.

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

International Nuclear Information System (INIS)

Gjerdaaker, Lars

2002-01-01

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

Role of adsorbates on current fluctuations in DC field emission

International Nuclear Information System (INIS)

Luong, M.; Bonin, B.; Long, H.; Safa, H.

1996-01-01

Field emission experiments in DC regime usually show important current fluctuations for a fixed electric field. These fluctuations are attributed to adsorbed layers (molecules or atoms), liable to affect the work function, height and shape of the potential barrier binding the electron in the metal. The role of these adsorbed species is investigated by showing that the field emission from a well desorbed sample is stable and reproducible and by comparing the emission from the same sample before and after desorption. (author)

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...

Adsorbed layers on (111)InAs faces in contact with In-As-Cl-H gas phase, and the possibility of phase transitions in the adsorbed layers

Science.gov (United States)

Chernov, A. A.; Ruzaikin, M. P.

1981-04-01

Adsorption of various species existing in the In-As-Cl-H CVD gaseous system on both InAs (111) faces is considered. Arsenic is supposed to be adsorbed in the form of triangles As 3 and tetrahedrons As 4, each of them occupying 3 atomic sites above In or As atoms on (111)In or (111)As, respectively. The system of polyatomic adsorption equations was used to find the coverages of the faces by various species. Admolecule-surface bond strengths are taken to be equal to the ones for the single bonds in molecules. Pauling electronegativities were used to find the effective charges of the atoms in the adsorption layer. Thus, the dipole moments of adsorbed molecules which arise are directed along the In-As bonds in the InAs lattice. With this geometry, the calculated electrostatic dipole-dipole attraction between InCl molecules forming a dense layer on (111)As exceeds 12 kcal/mol. Thus, condensation of the two-dimensional gas of adsorbed InCl molecules should be expected. Corresponding S-shape isotherms θ( P) are calculated for different As 3 vapor pressures, θ and P being the surface coverage and bulk vapor pressure of InCl. Intervals of {InCl 3}/{H 2} ratios at different temperatures where the two-dimensional condensation may occur, are presented for realistic CVD conditions. Two-dimensional condensation may result in sharp changes in kinetic coefficient and thus in autho-oscillations in growth rate and doping level creating periodic superstructures. Nucleation and CVD growth processes are discussed.

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.

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.

Distribution of metal and adsorbed guest species in zeolites

International Nuclear Information System (INIS)

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 129 Xe NMR spectroscopy an important diagnostic probe of metal clustering and adsorbate distribution processes in zeolites. The utility of 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, 129 Xe NMR is insensitive to fine structural details at room temperature

Equilibrium and heat of adsorption of diethyl phthalate on heterogeneous adsorbents

Energy Technology Data Exchange (ETDEWEB)

Zhang, W.M.; Xu, Z.W.; Pan, B.C.; Hong, C.H.; Jia, K.; Jiang, P.J.; Zhang, Q.J.; Pan, B.J. [Nanjing University, Nanjing (China)

2008-09-15

Removal of phthalate esters from water has been of considerable concern recently. In the present study, the adsorptive removal performance of diethyl phthalate (DEP) from water was investigated with the aminated polystyrene resin (NDA-101) and oxidized polystyrene resin (NDA-702). In addition, the commercial homogeneous polystyrene resin (XAD-4) and acrylic ester resin (Amberlite XAD-7) as well as coal-based granular activated carbon (AC-750) were chosen for comparison. The corresponding equilibrium isotherms are well described by the Freundlich equation and the adsorption capacities for DEP followed the order NDA-702 > NDA-101 > AC-750 > XAD-4 > XAD-7. Analysis of adsorption mechanisms suggested that these adsorbents spontaneously adsorb DEP molecules driven mainly by enthalpy change, and the adsorption process was derived by multiple adsorbent-adsorbate interactions such as hydrogen bonding, {pi}-{pi} stacking, and micropore filling. The information related to the adsorbent surface heterogeneity and the adsorbate-adsorbate interaction was obtained by Do's model. All the results indicate that heterogeneous resins NDA-702 and NDA-101 have excellent potential as an adsorption material for the removal of DEP from the contaminated water.

Transport through a Single Octanethiol Molecule

NARCIS (Netherlands)

Kockmann, D.; Poelsema, Bene; Zandvliet, Henricus J.W.

2009-01-01

Octanethiol molecules adsorbed on Pt chains are studied with scanning tunneling microscopy and spectroscopy at 77 K. The head of the octanethiol binds to a Pt atom and the tail is lying flat down on the chain. Open-loop current time traces reveal that the molecule wags its tail and attaches to the

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

Energy Technology Data Exchange (ETDEWEB)

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

2015-09-14

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

Structure of solid surfaces and of adsorbates by low-energy electron diffraction

International Nuclear Information System (INIS)

Somorjai, G.A.

1977-01-01

LEED theory has developed to the point where the diffraction beam intensities can be computed using the locations of the surface atoms as the only adjustable parameters. The position of atoms in many clean monatomic solid surfaces and the surface structures of ordered monolayers of adsorbed atoms have been determined this way. Surface crystallography studies are now extended to small hydrocarbon molecules that are adsorbed on metal surfaces. These studies are reviewed

Structure formation in bis(terpyridine) derivative adlayers: molecule-substrate versus molecule-molecule interactions.

Science.gov (United States)

Hoster, Harry E; Roos, Matthias; Breitruck, Achim; Meier, Christoph; Tonigold, Katrin; Waldmann, Thomas; Ziener, Ulrich; Landfester, Katharina; Behm, R Jürgen

2007-11-06

The influence of the substrate and the deposition conditions-vapor deposition versus deposition from solution-on the structures formed upon self-assembly of deposited bis(terpyridine) derivative (2,4'-BTP) monolayers on different hexagonal substrates, including highly oriented pyrolytic graphite (HOPG), Au(111), and (111)-oriented Ag thin films, was investigated by high-resolution scanning tunneling microscopy and by model calculations of the intermolecular energies and the lateral corrugation of the substrate-adsorbate interaction. Similar quasi-quadratic network structures with almost the same lattice constants obtained on all substrates are essentially identical to the optimum configuration expected from an optimization of the adlayer structure with C-H...N-type bridging bonds as a structure-determining factor, which underlines a key role of the intermolecular interactions in adlayer order. Slight distortions from the optimum values to form commensurate adlayer structures on the metal substrates and the preferential orientation of the adlayer with respect to the substrate are attributed to the substrate-adsorbate interactions, specifically, the lateral corrugation in the substrate-adsorbate interaction upon lateral displacement and rotation of the adsorbed BTP molecules. The fact that similar adlayer structures are obtained on HOPG under ultrahigh vacuum conditions (solid|gas interface) and on HOPG in trichlorobenzene (solid|liquid interface) indicates that the intermolecular interactions are not severely affected by the solvent.

Characterisation of lignite as an industrial adsorbent

Energy Technology Data Exchange (ETDEWEB)

Ying Qi; Andrew F.A. Hoadley; Alan L. Chaffee; Gil Garnier [Monash University, Clayton, Vic. (Australia). Department of Chemical Engineering

2011-04-15

An alternative use of the abundant and inexpensive lignite (also known as brown coal) as an industrial adsorbent has been characterised. The adsorptive properties of two Victorian lignite without any pre-treatment were investigated using the cationic methylene blue dye as a model compound in aqueous solutions. Two commercial activated carbon products were also studied for comparison. The adsorption equilibrium of the four adsorbents was better described by the Langmuir isotherm model than the Freundlich model. The adsorption capacities of the two untreated lignite adsorbents, Loy Yang and Yallourn, calculated using Langmuir isotherms were 286 and 370 mg/g, respectively, higher than a coconut shell-based activated carbon (167 mg/g), but lower than a coal-based activated carbon (435 mg/g). Surface area results suggested that larger micropores and mesopores were important for achieving good methylene blue adsorption by the activated carbons. However, FTIR and cation exchange capacity analyses revealed that, for the lignite, chemical interactions between lignite surface functional groups and methylene blue molecules occurred, thereby augmenting its adsorption capacity. 63 refs., 3 figs., 7 tabs.

Trace level detection of explosives in solution using leidenfrost phenomenon assisted thermal desorption ambient mass spectrometry.

Science.gov (United States)

Saha, Subhrakanti; Mandal, Mridul Kanti; Chen, Lee Chuin; Ninomiya, Satoshi; Shida, Yasuo; Hiraoka, Kenzo

2013-01-01

The present paper demonstrates the detection of explosives in solution using thermal desorption technique at a temperature higher than Leidenfrost temperature of the solvent in combination with low temperature plasma (LTP) ionization. Leidenfrost temperature of a solvent is the temperature above which the solvent droplet starts levitation instead of splashing when placed on a hot metallic surface. During this desorption process, slow and gentle solvent evaporation takes place, which leads to the pre-concentration of less-volatile explosive molecules in the droplet and the explosive molecules are released at the last moment of droplet evaporation. The limits of detection for explosives studied by using this thermal desorption LTP ionization method varied in a range of 1 to 10 parts per billion (ppb) using a droplet volume of 20 μL (absolute sample amount 90-630 fmol). As LTP ionization method was applied and ion-molecule reactions took place in ambient atmosphere, various ion-molecule adduct species like [M+NO2](-), [M+NO3](-), [M+HCO3](-), [M+HCO4](-) were generated together with [M-H](-) peak. Each peak was unambiguously identified using 'Exactive Orbitrap' mass spectrometer in negative ionization mode within 3 ppm deviation compared to its exact mass. This newly developed technique was successfully applied to detect four explosives contained in the pond water and soil sample with minor sample pre-treatment and the explosives were detected with ppb levels. The present method is simple, rapid and can detect trace levels of explosives with high specificity from solutions.

Transporting method for adsorbing tower and the adsorbing tower

International Nuclear Information System (INIS)

Shimokawa, Nobuhiro.

1996-01-01

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

Kinetics of the homogeneous exchange of alpha-lactalbumin adsorbed on titanium oxide surface.

Science.gov (United States)

Bentaleb, A; Haïkel, Y; Voegel, J C; Schaaf, P

1998-06-05

The homogeneous exchange process whereby alpha-lactalbumine molecules adsorbed on hydrophilic titanium oxide particles are replaced by alpha-lactalbumine molecules in solution has been investigated by means of a 125I radio-labeling technique, alpha-lactalbumine is a compact and highly negatively charged protein, making this study complementary to previous work devoted to the general understanding of the exchange mechanisms of adsorbed proteins on solid surfaces. The isotherm of alpha-lactalbumine exhibits bimodal adsorption shape, and the exchange process whereby adsorbed proteins are replaced by new incoming ones from the bulk solution has been studied at both the upper and the lower plateau of the isotherm. In the upper plateau the exchange process was found to be of first order with respect to the bulk molecules, and the release rate constant was equal to 0.914 L. mol-1.s-1. This behavior is identical to what has been observed with other proteinic systems. In the lower plateau domain, in contrast, the protein release process is independent of the concentration of proteins in the bulk, but the release rates are higher than the pure desorption rates. This constitutes, to our knowledge, a behavior that never before has been observed and that remains to be explained.

Quantitative relationship between adsorbed amount of solute and solvent composition

International Nuclear Information System (INIS)

Wang Yan; Geng Xindu; Zebolsky, Don M.

2003-01-01

A new adsorption isotherm that relates the amount of solute adsorbed to the solvent concentration is proposed. The new equation is derived from Geng and Shi's stoichiometric displacement model for adsorption (SDM-A). The obtained equation may be simplified to an expression containing two parameters. The equation with two parameters, valid for low concentrations of solute, is a logarithmically linear relationship. The intercept contains a thermodynamic equilibrium constant of the solute displacing solvent from the adsorbent. The slope is the negative value of the stoichiometric displacement parameter (Z), the average total number of solvent molecules displaced from an active site on the adsorbent and from the solute. Tests with a homologous series of aromatic alcohols by frontal analysis in reversed phase liquid chromatography demonstrate that experimental results fit the equation well

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 to co...

Photochemical dynamics of surface oriented molecules

International Nuclear Information System (INIS)

Ho, W.

1992-01-01

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

Interaction of atomic hydrogen with ethylene adsorbed on nickel films

International Nuclear Information System (INIS)

Korchak, V.N.; Tret'yakov, I.I.; Kislyuk, M.U.

1976-01-01

The reactivity of ethylene adsorbed on the pure films of nickel at various temperatures was studied with respect to hydrogen atoms generated in the gaseous phase. The experiments were conducted in a glass vacuum apparatus enabling one to obtain the highest vacuum up to 2x20 -10 torr. The catalyst, nickel films, was produced by their deposition onto the walls of the glass reactor at a pressure of the residual gas of 10 -9 torr and a temperature of the walls of 25 deg C. Gas purity was analyzed by the mass spectrometric method. The ethylene adsorbed at the temperatures below 173 deg K reacted readily with the hydrogen atoms to yield ethane. The process ran without practically any activation energy involved and was limited by the attachment of the first hydrogen atom to the ethylene molecule. The efficiency of this interaction was 0.02 of the number of the hydrogen atoms collisions against the surface occupied by the ethylene. The adsorption of the ethylene at room and higher temperatures was accompanied by its disproportioning with the release of the hydrogen into the gaseous phase and a serious destruction of the ethylene molecules adsorbed to produce hydrogen residues interacting with neither molecular nor atomic hydrogen [ru

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.

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.

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.

Black molecular adsorber coatings for spaceflight applications

Science.gov (United States)

Abraham, Nithin S.; Hasegawa, Mark M.; Straka, Sharon A.

2014-09-01

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.

The interaction of linear and ring forms of DNA molecules with nanodiamonds synthesized by detonation

International Nuclear Information System (INIS)

Purtov, K V; Burakova, L P; Puzyr, A P; Bondar, V S

2008-01-01

Nanodiamonds synthesized by detonation have been found not to immobilize the ring form of pUC19 plasmid DNA. Linear pUC19 molecules with blunt ends, prepared by restriction of the initial ring form of pUC19 DNA, and linear 0.25-10 kb DNA fragments are adsorbed on nanodiamonds. The amount of adsorbed linear DNA molecules depends on the size of the molecules and the size of the nanodiamond clusters

Bicarbonate Elution of Uranium from Amidoxime-Based Polymer Adsorbents for Sequestering Uranium from Seawater

Energy Technology Data Exchange (ETDEWEB)

Pan, Horng-Bin [Department of Chemistry, University of Idaho, Moscow, Idaho 83844 USA; Wai, Chien M. [Department of Chemistry, University of Idaho, Moscow, Idaho 83844 USA; Kuo, Li-Jung [Pacific Northwest National Laboratory, Marine Sciences Laboratory, Sequim, Washington 98382 USA; Gill, Gary [Pacific Northwest National Laboratory, Marine Sciences Laboratory, Sequim, Washington 98382 USA; Tian, Guoxin [Lawrence Berkeley National Laboratory, Berkeley, California 94720 USA; Rao, Linfeng [Lawrence Berkeley National Laboratory, Berkeley, California 94720 USA; Das, Sadananda [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 USA; Mayes, Richard T. [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 USA; Janke, Christopher J. [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 USA

2017-05-02

Uranium adsorbed on amidoxime-based polyethylene fibers in simulated seawater can be quantitatively eluted using 3 M KHCO3 at 40°C. Thermodynamic calculations are in agreement with the experimental observation that at high bicarbonate concentrations (3 M) uranyl ions bound to amidoxime molecules are converted to uranyl tris-carbonato complex in the aqueous solution. The elution process is basically the reverse reaction of the uranium adsorption process which occurs at a very low bicarbonate concentration (~10-3 M) in seawater. In real seawater experiments, the bicarbonate elution is followed by a NaOH treatment to remove natural organic matter adsorbed on the polymer adsorbent. Using the sequential bicarbonate and NaOH elution, the adsorbent is reusable after rinsing with deionized water and the recycled adsorbent shows no loss of uranium loading capacity based on real seawater experiments.

The state of physically adsorbed substances in microporous adsorbents

International Nuclear Information System (INIS)

Fomkin, A.A.

1987-01-01

Xe, Kr, Ar, CF 3 Cl, CH 4 adsorption in NaX microporous zeolite of 0.98 Na 2 OxAl 2 O 3 x2.36SiO 2 x0.02H 2 O is studied. Some properties of adsorbates (density, coefficients of expansion, enthalpy, heat capacity) are determined and discussed. The adsorbate in the microporous adsorbent is shown to be a particular state of a substance. Liniarity of adsorption isosteres and sharp changes during isosteric heat capacity of the adsorbate points to the fact that in microporous adsorbents phase transformations of the second type are possible

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.

Research on an improved explosive emission cathode

International Nuclear Information System (INIS)

Liu Guozhi; Sun Jun; Shao Hao; Chen Changhua; Zhang Xiaowei

2009-01-01

This paper presents a physical description of the cathode plasma process of an explosive emission cathode (EEC) and experimental results on a type of oil-immersed graphite EEC. It is believed that the generation of a cathode plasma is mainly dependent on the state of the cathode surface, and that adsorbed gases and dielectrics on the cathode surface play a leading role in the formation of the cathode plasma. Based on these ideas, a type of oil-immersed graphite EEC is proposed and fabricated. The experiments indicate that the oil-immersed cathodes have improved emissive properties and longer lifetimes.

High-nitrogen explosives

Energy Technology Data Exchange (ETDEWEB)

Naud, D. (Darren); Hiskey, M. A. (Michael A.); Kramer, J. F. (John F.); Bishop, R. L. (Robert L.); Harry, H. H. (Herbert H.); Son, S. F. (Steven F.); Sullivan, G. K. (Gregg K.)

2002-01-01

The syntheses and characterization of various tetrazine and furazan compounds offer a different approach to explosives development. Traditional explosives - such as TNT or RDX - rely on the oxidation of the carbon and hydrogen atoms by the oxygen carrying nitro group to produce the explosive energy. High-nitrogen compounds rely instead on large positive heats of formation for that energy. Some of these high-nitrogen compounds have been shown to be less sensitive to initiation (e.g. by impact) when compared to traditional nitro-containing explosives of similar performances. Using the precursor, 3,6-bis-(3,5-dimethylpyrazol-1-yl)-s-tetrazine (BDT), several useful energetic compounds based on the s-tetrazine system have been synthesized and studied. The compound, 3,3{prime}-azobis(6-amino-s-tetrazine) or DAAT, detonates as a half inch rate stick despite having no oxygen in the molecule. Using perfluoroacetic acid, DAAT can be oxidized to give mixtures of N-oxide isomers (DAAT03.5) with an average oxygen content of about 3.5. This energetic mixture burns at extremely high rates and with low dependency on pressure. Another tetrazine compound of interest is 3,6-diguanidino-s-tetrazine(DGT) and its dinitrate and diperchlorate salts. DGT is easily synthesized by reacting BDT with guanidine in methanol. Using Caro's acid, DGT can be further oxidized to give 3,6-diguanidino-s-tetrazine-1,4-di-N-oxide (DGT-DO). Like DGT, the di-N-oxide can react with nitric acid or perchloric acid to give the dinitrate and the diperchlorate salts. The compounds, 4,4{prime}-diamino-3,3{prime}-azoxyfurazan (DAAF) and 4,4{prime}-diamino-3,3{prime}-azofurazan (DAAzF), may have important future roles in insensitive explosive applications. Neither DAAF nor DAAzF can be initiated by laboratory impact drop tests, yet both have in some aspects better explosive performances than 1,3,5-triamino-2,4,6-trinitrobenzene TATB - the standard of insensitive high explosives. The thermal stability of DAAz

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.)

Heat transfer between adsorbate and laser-heated hot electrons

International Nuclear Information System (INIS)

Ueba, H; Persson, B N J

2008-01-01

Strong short laser pulses can give rise to a strong increase in the electronic temperature at metal surfaces. Energy transfer from the hot electrons to adsorbed molecules may result in adsorbate reactions, e.g. desorption or diffusion. We point out the limitations of an often used equation to describe the heat transfer process in terms of a friction coupling. We propose a simple theory for the energy transfer between the adsorbate and hot electrons using a newly introduced heat transfer coefficient, which depends on the adsorbate temperature. We calculate the transient adsorbate temperature and the reaction yield for a Morse potential as a function of the laser fluency. The results are compared to those obtained using a conventional heat transfer equation with temperature-independent friction. It is found that our equation of energy (heat) transfer gives a significantly lower adsorbate peak temperature, which results in a large modification of the reaction yield. We also consider the heat transfer between different vibrational modes excited by hot electrons. This mode coupling provides indirect heating of the vibrational temperature in addition to the direct heating by hot electrons. The formula of heat transfer through linear mode-mode coupling of two harmonic oscillators is applied to the recent time-resolved study of carbon monoxide and atomic oxygen hopping on an ultrafast laser-heated Pt(111) surface. It is found that the maximum temperature of the frustrated translation mode can reach high temperatures for hopping, even when direct friction coupling to the hot electrons is not strong enough

Core Level Spectra of Organic Molecules Adsorbed on Graphene

Directory of Open Access Journals (Sweden)

Abhilash Ravikumar

2018-03-01

Full Text Available We perform first principle calculations based on density functional theory to investigate the effect of the adsorption of core-excited organic molecules on graphene. We simulate Near Edge X-ray absorption Fine Structure (NEXAFS and X-ray Photoemission Spectroscopy (XPS at the N and C edges for two moieties: pyridine and the pyridine radical on graphene, which exemplify two different adsorption characters. The modifications of molecular and graphene energy levels due to their interplay with the core-level excitation are discussed. We find that upon physisorption of pyridine, the binding energies of graphene close to the adsorption site reduce mildly, and the NEXAFS spectra of the molecule and graphene resemble those of gas phase pyridine and pristine graphene, respectively. However, the chemisorption of the pyridine radical is found to significantly alter these core excited spectra. The C 1s binding energy of the C atom of graphene participating in chemisorption increases by ∼1 eV, and the C atoms of graphene alternate to the adsorption site show a reduction in the binding energy. Analogously, these C atoms also show strong modifications in the NEXAFS spectra. The NEXAFS spectrum of the chemisorbed molecule is also modified as a result of hybridization with and screening by graphene. We eventually explore the electronic properties and magnetism of the system as a core-level excitation is adiabatically switched on.

The synthesis of a new type adsorbent for the removal of toxic gas by radiation-induced graft polymerization

International Nuclear Information System (INIS)

Okamoto, Jiro; Sugo, Takanobu

1990-01-01

A new type of adsorbent containing sulfuric acid group for the removal of ammonia gas was synthesized by radiation-induced graft polymerization of styrene onto fibrous and nonwoven type polypropylene followed by sulufonation with chlorosulfonic acid. The rate of the adsorption of ammonia gas by H-type adsorbent is independent of the ion-exchange capacity. The amount of ammonia gas adsorbed by the chemical adsorption was dependent on the ion-exchange capacity of H-type fibrous adsorbent and was kept constant value in spite of the equilibrium pressure of ammonia gas. Cu(II)- and Ni(II)-types fibrous adsorbent were prepared by the ion exchange reaction of Na-type fibrous adsorbent with metal nitrate solutions. Although, the rate of adsorption of ammonia gas by metal-type fibrous adsorbent is lower than that of H-type adsorbent, the amount of ammonia gas adsorbed increases compared to H-type adsorbent with the same ion exchange capacity. It was related to the highest coordination number of metal ion. The ratio of the number of ammonia molecules adsorbed chemically and the number of metal ion adsorbed in fibrous adsorbent was 4 for Cu-type and 6 for Ni-type fibrous adsorbent, respectively. (author)

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...

Observing single molecule chemical reactions on metal nanoparticles.

Energy Technology Data Exchange (ETDEWEB)

Emory, S. R. (Steven R.); Ambrose, W. Patrick; Goodwin, P. M. (Peter M); Keller, Richard A.

2001-01-01

We report the study of the photodecomposition of single Rhodamine 6G (R6G) dye molecules adsorbed on silver nanoparticles. The nanoparticles were immobilized and spatially isolated on polylysine-derivatized glass coverslips, and confocal laser microspectroscopy was used to obtain surface-enhanced Raman scattering (SERS) spectra from individual R6G molecules. The photodecomposition of these molecules was observed with 150-ms temporal resolution. The photoproduct was identified as graphitic carbon based on the appearance of broad SERS vibrational bands at 1592 cm{sup -1} and 1340 cm{sup -1} observed in both bulk and averaged single-molecule photoproduct spectra. In contrast, when observed at the single-molecule level, the photoproduct yielded sharp SERS spectra. The inhomogeneous broadening of the bulk SERS spectra is due to a variety of photoproducts in different surface orientations and is a characteristic of ensemble-averaged measurements of disordered systems. These single-molecule studies indicate a photodecomposition pathway by which the R6G molecule desorbs from the metal surface, an excited-state photoreaction occurs, and the R6G photoproduct(s) readsorbs to the surface. A SERS spectrum is obtained when either the intact R6G or the R6G photoproduct(s) are adsorbed on a SERS-active site. This work further illustrates the power of single-molecule spectroscopy (SMS) to reveal unique behaviors of single molecules that are not discernable with bulk measurements.

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 selective...... layers that rely on weak chemical interactions provides only partial selectivity. Here we show that the very low thermal mass of micromechanical sensors can be used to produce unique responses that can be used for achieving chemical selectivity without losing sensitivity or reversibility. We demonstrate...

Adsorption of different amphiphilic molecules onto polystyrene latices.

Science.gov (United States)

Jódar-Reyes, A B; Ortega-Vinuesa, J L; Martín-Rodríguez, A

2005-02-15

In order to know the influence of the surface characteristics and the chain properties on the adsorption of amphiphilic molecules onto polystyrene latex, a set of experiments to study the adsorption of ionic surfactants, nonionic surfactants and an amphiphilic synthetic peptide on different latex dispersions was performed. The adsorbed amount versus the equilibrium surfactant concentration was determined. The main adsorption mechanism was the hydrophobic attraction between the nonpolar tail of the molecule and the hydrophobic regions of the latex surface. This attraction overcame the electrostatic repulsion between chains and latex surface with identical charge sign. However, the electrostatic interactions chain-surface and chain-chain also played a role. General patterns for the adsorption of ionic chains on charged latex surfaces could be established. Regarding the shape, the isotherms presented different plateaus corresponding to electrostatic effects and conformational changes. The surfactant size also affects the adsorption results: the higher the hydrophilic moiety in the surfactant molecule the lower the adsorbed amount.

A Micro-Preconcentrator Combined Olfactory Sensing System with a Micromechanical Cantilever Sensor for Detecting 2,4-Dinitrotoluene Gas Vapor

Directory of Open Access Journals (Sweden)

Myung-Sic Chae

2015-07-01

Full Text Available Preventing unexpected explosive attacks and tracing explosion-related molecules require the development of highly sensitive gas-vapor detection systems. For that purpose, a micromechanical cantilever-based olfactory sensing system including a sample preconcentrator was developed to detect 2,4-dinitrotoluene (2,4-DNT, which is a well-known by-product of the explosive molecule trinitrotoluene (TNT and exists in concentrations on the order of parts per billion in the atmosphere at room temperature. A peptide receptor (His-Pro-Asn-Phe-Ser-Lys-Tyr-Ile-Leu-His-Gln-Arg that has high binding affinity for 2,4-DNT was immobilized on the surface of the cantilever sensors to detect 2,4-DNT vapor for highly selective detection. A micro-preconcentrator (µPC was developed using Tenax-TA adsorbent to produce higher concentrations of 2,4-DNT molecules. The preconcentration was achieved via adsorption and thermal desorption phenomena occurring between target molecules and the adsorbent. The µPC directly integrated with a cantilever sensor and enhanced the sensitivity of the cantilever sensor as a pretreatment tool for the target vapor. The response was rapidly saturated within 5 min and sustained for more than 10 min when the concentrated vapor was introduced. By calculating preconcentration factor values, we verified that the cantilever sensor provides up to an eightfold improvement in sensing performance.

Energetic lanthanide complexes: coordination chemistry and explosives applications

International Nuclear Information System (INIS)

Manner, V W; Barker, B J; Sanders, V E; Laintz, K E; Scott, B L; Preston, D N; Sandstrom, M; Reardon, B L

2014-01-01

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

Electrical transport through a metal-molecule-metal junction; Transport electrique a travers une jonction metal-molecule-metal

Energy Technology Data Exchange (ETDEWEB)

Kergueris, Ch

1998-12-17

We investigate the electrical transport through a very few molecules connected to metallic electrodes at room temperature. First, the state of the art in molecular electronics is outlined. We present the most convincing molecular devices reported so far in the literature and the theoretical tools available to analyze the electron transport mechanism through a molecular junction. Second, we describe the use of mechanically controllable break junctions to investigate the electron transport properties through a metal-molecule-metal junction. Two kindsof molecules were adsorbed on the two facing gold electrodes, dodecane-thiol (DT) and bis-thiol-ter-thiophene ({alpha},{omega} T3), that are basically expected to behave as an insulator and as a molecular wire, respectively. In the latter case, we study the chemical reactivity of the molecule and show that {alpha},{omega} T3 is chemically adsorbed on gold electrodes. Current-voltage characteristics of the junction were observed at room temperature. The Gold-DT-Gold junction behaves as a simple metal-insulator-metal junction. On the other hand, the electron transport through a Gold-{alpha},{omega} T3-Gold junction explicitly involves the electronic structure of the molecule which gives rise to step-like features in the current-voltage characteristics. The measured zero bias conductance is interpreted using the scattering theory. At high bias, we discuss two different models: a coherent model where the electron has no time to be completely re-localized in the molecule and a sequential model where the electron is localized in the molecule during the transfer. Finally, we show that the mechanical action of decreasing the inter-electrodes spacing can be used to induce a strong modification of the current-voltage characteristics. (author)

The environmental effect on the radial breathing mode of carbon nanotubes. II. Shell model approximation for internally and externally adsorbed fluids

Science.gov (United States)

Longhurst, M. J.; Quirke, N.

2006-11-01

We have previously shown that the upshift in the radial breathing mode (RBM) of closed (or infinite) carbon nanotubes in solution is almost entirely due to coupling of the RBM with an adsorbed layer of fluid on the nanotube surface. The upshift can be modeled analytically by considering the adsorbed fluid as an infinitesimally thin shell, which interacts with the nanotube via a continuum Lennard-Jones potential. Here we extend the model to include internally as well as externally adsorbed waterlike molecules, and find that filling the nanotubes leads to an additional upshift of two to six wave numbers. We show that using molecular dynamics, the RBM can be accurately reproduced by replacing the fluid molecules with a mean field harmonic shell potential, greatly reducing simulation times.

Forming a three-dimensional porous organic network via solid-state explosion of organic single crystals.

Science.gov (United States)

Bae, Seo-Yoon; Kim, Dongwook; Shin, Dongbin; Mahmood, Javeed; Jeon, In-Yup; Jung, Sun-Min; Shin, Sun-Hee; Kim, Seok-Jin; Park, Noejung; Lah, Myoung Soo; Baek, Jong-Beom

2017-11-17

Solid-state reaction of organic molecules holds a considerable advantage over liquid-phase processes in the manufacturing industry. However, the research progress in exploring this benefit is largely staggering, which leaves few liquid-phase systems to work with. Here, we show a synthetic protocol for the formation of a three-dimensional porous organic network via solid-state explosion of organic single crystals. The explosive reaction is realized by the Bergman reaction (cycloaromatization) of three enediyne groups on 2,3,6,7,14,15-hexaethynyl-9,10-dihydro-9,10-[1,2]benzenoanthracene. The origin of the explosion is systematically studied using single-crystal X-ray diffraction and differential scanning calorimetry, along with high-speed camera and density functional theory calculations. The results suggest that the solid-state explosion is triggered by an abrupt change in lattice energy induced by release of primer molecules in the 2,3,6,7,14,15-hexaethynyl-9,10-dihydro-9,10-[1,2]benzenoanthracene crystal lattice.

sup(60)Co hot atom chemistry of tris(acetylacetonato) cobalt(III) adsorbed on silica gel

International Nuclear Information System (INIS)

Nishioji, H.; Sakai, Y.; Tominaga, T.

1985-01-01

The sup(60)Co hot atom reactions were studied in tris(acetylacetonato)cobalt(III) adsorbed on silica gel surface. sup(57)Fe Moessbauer spectra of tris(acetylacetonato)iron(III) in the corresponding system were also measured in order to examine the state of dispersion of complex molecules on silica gel. The retention formation processes were discussed in terms of the dependence of sup(60)Co retention on the adsorbed amount (concentration) of cobalt(III) complexes. (author)

The Tunable Bandgap of AB-Stacked Bilayer Graphene on SiO2 with H2O Molecule Adsorption

International Nuclear Information System (INIS)

Wang Tao; Guo Qing; Liu Yan; Wang Wen-Bo; Sheng Kuang; Ao Zhi-Min; Yu Bin

2011-01-01

The atomic and electronic structures of AB-stacking bilayer graphene (BLG) in the presence of H 2 O molecules are investigated by density functional theory calculations. For free-standing BLG, the bandgap is opened to 0.101 eV with a single H 2 O molecule adsorbed on its surface. The perfectly suspended BLG is sensitive to H 2 O adsorbates, which break the BLG lattice symmetry and open an energy gap. While a single H 2 O molecule is adsorbed on the BLG surface with a SiO 2 substrate, the bandgap widens to 0.363 eV. Both the H 2 O molecule adsorption and the oxide substrate contribute to the BLG bandgap opening. The phenomenon is interpreted with the charge transfer process in 2D carbon nanostructures. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

New Antifouling Platform Characterized by Single-Molecule Imaging

Science.gov (United States)

2015-01-01

Antifouling surfaces have been widely studied for their importance in medical devices and industry. Antifouling surfaces mostly achieved by methoxy-poly(ethylene glycol) (mPEG) have shown biomolecular adsorption less than 1 ng/cm2 which was measured by surface analytical tools such as surface plasmon resonance (SPR) spectroscopy, quartz crystal microbalance (QCM), or optical waveguide lightmode (OWL) spectroscopy. Herein, we utilize a single-molecule imaging technique (i.e., an ultimate resolution) to study antifouling properties of functionalized surfaces. We found that about 600 immunoglobulin G (IgG) molecules are adsorbed. This result corresponds to ∼5 pg/cm2 adsorption, which is far below amount for the detection limit of the conventional tools. Furthermore, we developed a new antifouling platform that exhibits improved antifouling performance that shows only 78 IgG molecules adsorbed (∼0.5 pg/cm2). The antifouling platform consists of forming 1 nm TiO2 thin layer, on which peptidomimetic antifouling polymer (PMAP) is robustly anchored. The unprecedented antifouling performance can potentially revolutionize a variety of research fields such as single-molecule imaging, medical devices, biosensors, and others. PMID:24503420

New antifouling platform characterized by single-molecule imaging.

Science.gov (United States)

Ryu, Ji Young; Song, In Taek; Lau, K H Aaron; Messersmith, Phillip B; Yoon, Tae-Young; Lee, Haeshin

2014-03-12

Antifouling surfaces have been widely studied for their importance in medical devices and industry. Antifouling surfaces mostly achieved by methoxy-poly(ethylene glycol) (mPEG) have shown biomolecular adsorption less than 1 ng/cm(2) which was measured by surface analytical tools such as surface plasmon resonance (SPR) spectroscopy, quartz crystal microbalance (QCM), or optical waveguide lightmode (OWL) spectroscopy. Herein, we utilize a single-molecule imaging technique (i.e., an ultimate resolution) to study antifouling properties of functionalized surfaces. We found that about 600 immunoglobulin G (IgG) molecules are adsorbed. This result corresponds to ∼5 pg/cm(2) adsorption, which is far below amount for the detection limit of the conventional tools. Furthermore, we developed a new antifouling platform that exhibits improved antifouling performance that shows only 78 IgG molecules adsorbed (∼0.5 pg/cm(2)). The antifouling platform consists of forming 1 nm TiO2 thin layer, on which peptidomimetic antifouling polymer (PMAP) is robustly anchored. The unprecedented antifouling performance can potentially revolutionize a variety of research fields such as single-molecule imaging, medical devices, biosensors, and others.

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.

Surface-enhanced Raman spectrum of Gly-Gly adsorbed on the silver colloidal surface

Science.gov (United States)

Xiaojuan, Yuan; Huaimin, Gu; Jiwei, Wu

2010-08-01

Raman and SERS spectra of homodipeptide Gly-Gly and Gly were recorded and compared in this paper, and band assignment for the functional groups contained in these molecules was analyzed in detail. Time-dependent and pH-dependent SERS spectra of Gly-Gly molecule adsorbed on nano-colloidal silver surface were also studied. The time-dependent SERS spectra of Gly-Gly are characterized by the increase in intensity of bands primarily representing the vibrational signatures emanating from the amino and amide moiety of Gly-Gly molecule. It is found that the adsorption style of Gly-Gly on the silver colloid changes as time goes on; at 5 min after adding the sample to the silver colloid, Gly-Gly adsorbs on silver surface firstly through the carboxylate, amino and amide groups, and then the carboxylate group is far away from the silver surface at 10 min to 3 days. The SERS variation of Gly-Gly with the change of pH suggests that the adsorption style is pH-dependent, the different adsorption behavior of the Gly-Gly occurs on silver surface at different pH values.

An in situ XPS study of L-cysteine co-adsorbed with water on polycrystalline copper and gold

Science.gov (United States)

Jürgensen, Astrid; Raschke, Hannes; Esser, Norbert; Hergenröder, Roland

2018-03-01

The interactions of biomolecules with metal surfaces are important because an adsorbed layer of such molecules introduces complex reactive functionality to the substrate. However, studying these interactions is challenging: they usually take place in an aqueous environment, and the structure of the first few monolayers on the surface is of particular interest, as these layers determine most interfacial properties. Ideally, this requires surface sensitive analysis methods that are operated under ambient conditions, for example ambient pressure x-ray photoelectron spectroscopy (AP-XPS). This paper focuses on an AP-XPS study of the interaction of water vapour and l-Cysteine on polycrystalline copper and gold surfaces. Thin films of l-Cysteine were characterized with XPS in UHV and in a water vapour atmosphere (P ≤ 1 mbar): the structure of the adsorbed l-Cysteine layer depended on substrate material and deposition method, and exposure of the surface to water vapour led to the formation of hydrogen bonds between H2O molecules and the COO- and NH2 groups of adsorbed l-Cysteine zwitterions and neutral molecules, respectively. This study also proved that it is possible to investigate monolayers of biomolecules in a gas atmosphere with AP-XPS using a conventional laboratory Al-Kα x-ray source.

Development of a computationally-designed polymeric adsorbent specific for mycotoxin patulin.

Science.gov (United States)

Piletska, Elena V; Pink, Demi; Karim, Kal; Piletsky, Sergey A

2017-12-04

Patulin is a toxic compound which is found predominantly in apples affected by mould rot. Since apples and apple-containing products are a popular food for the elderly, children and babies, the monitoring of the toxin is crucial. This paper describes a development of a computationally-designed polymeric adsorbent for the solid-phase extraction of patulin, which provides an effective clean-up of the food samples and allows the detection and accurate quantification of patulin levels present in apple juice using conventional chromatography methods. The developed bespoke polymer demonstrates a quantitative binding towards the patulin present in undiluted apple juice. The polymer is inexpensive and easy to mass-produce. The contributing factors to the function of the adsorbent is a combination of acidic and basic functional monomers producing a zwitterionic complex in the solution that formed stronger binding complexes with the patulin molecule. The protocols described in this paper provide a blueprint for the development of polymeric adsorbents for other toxins or different food matrices.

Review of stopping power and Coulomb explosion for molecular ion in plasmas

Directory of Open Access Journals (Sweden)

Guiqiu Wang

2018-03-01

Full Text Available We summarize our theoretical studies for stopping power of energetic heavy ion, diatomic molecular ions and small clusters penetrating through plasmas. As a relevant research field for the heavy ion inertial confinement fusion (HICF, we lay the emphasis on the dynamic polarization and correlation effects of the constituent ion within the molecular ion and cluster for stopping power in order to disclose the role of the vicinage effect on the Coulomb explosion and energy deposition of molecules and clusters in plasma. On the other hand, as a promising scheme for ICF, both a strong laser field and an intense ion beam are used to irradiate a plasma target. So the influence of a strong laser field on stopping power is significant. We discussed a large range of laser and plasma parameters on the coulomb explosion and stopping power for correlated-ion cluster and C60 cluster. Furthermore, in order to indicate the effects of different cluster types and sizes on the stopping power, a comparison is made for hydrogen and carbon clusters. In addition, the deflection of molecular axis for diatomic molecules during the Coulomb explosion is also given for the cases both in the presence of a laser field and laser free. Finally, a future experimental scheme is put forward to measure molecular ion stopping power in plasmas in Xi'an Jiaotong University of China. Keywords: Molecules, Stopping power, Coulomb explosion, Vicinage effect, Laser, PACS Codes: 34.50.Bw, 52.40.Mj, 61.85.+p, 34.50.Dy

Explosive simulants for testing explosive detection systems

Science.gov (United States)

Kury, John W.; Anderson, Brian L.

1999-09-28

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

Electron and photon-beam induced reactions of adsorbed disilane: Low-temperature thin-film growth

International Nuclear Information System (INIS)

Bozso, F.; Avouris, Ph.

1991-01-01

Electrons and photons of sufficient energy can cause fragmentation and desorption of adsorbed molecules or fragments of them, by inducing electronic excitations to dissociative states. The surface species after such excitations are mostly of highly reactive radical character, which readily react with the substrate and with other molecular or radical species in the adsorbed layer. This paper discusses the adsorption, thermal and electron/photon-beam induced reactions of disilane, oxygen and ammonia on Si(111)-7x7, and the electron/photon-induced growth of silicon, silicon dioxide and silicon nitride films at 100K

Photoelectron diffraction studies of small adsorbates on single crystal surfaces

International Nuclear Information System (INIS)

Pascal, Mathieu

2002-01-01

The structural determination of small molecules adsorbed on single crystal surfaces has been investigated using scanned energy mode photoelectron diffraction (PhD). The experimental PhD data were compared to theoretical models using a simulation program based on multiple scattering calculations. Three adsorption systems have been examined on Ag(110), Cu(110) and Cu(111) crystals. The structure of the (2x1)-O adsorption phase on Ag(110) revealed that the O atoms occupied the long bridge site and are almost co-planar with the top layer of Ag atoms. The best agreement between multiple scattering theory and experiment has been obtained for a missing-row (or equivalently an 'added- row') reconstruction. Alternative buckled-row and unreconstructed surface models can be excluded. The adsorption of the benzoate species on Cu(110) has been found to occur via the carboxylate group. The molecules occupy short bridge sites with the O atoms being slightly displaced from atop sites and are aligned along the close-packed azimuth. The tilt of the molecule with respect to the surface and the degree to which the surface is relaxed have also been investigated. The adsorption of methyl on Cu(111) was studied using either azomethane or methyl iodide to prepare the surface layers. At saturation coverage the preferred adsorption site is the fcc threefold hollow site, whereas at half saturation coverage ∼ 30 % of the methyl species occupy the hop threefold hollow sites. Best agreement between theory and experiment corresponded to a methyl group adsorbed with C 3v symmetry. The height of the C above the surface in a pure methyl layer was 1.66 ± 0.02 A, but was reduced to 1.62 ± 0.02 A in the presence of co-adsorbed iodine, suggesting that iodine increases the strength of adsorption. Iodine was also found to occupy the fee threefold hollow sites with a Cu-l bondlength of 2.61 ± 0.02 A. (author)

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.

Frontier molecular orbitals of a single molecule adsorbed on thin insulating films supported by a metal substrate: electron and hole attachment energies.

Science.gov (United States)

Scivetti, Iván; Persson, Mats

2017-09-06

We present calculations of vertical electron and hole attachment energies to the frontier orbitals of a pentacene molecule absorbed on multi-layer sodium chloride films supported by a copper substrate using a simplified density functional theory (DFT) method. The adsorbate and the film are treated fully within DFT, whereas the metal is treated implicitly by a perfect conductor model. We find that the computed energy gap between the highest and lowest unoccupied molecular orbitals-HOMO and LUMO -from the vertical attachment energies increases with the thickness of the insulating film, in agreement with experiments. This increase of the gap can be rationalised in a simple dielectric model with parameters determined from DFT calculations and is found to be dominated by the image interaction with the metal. We find, however, that this simplified model overestimates the downward shift of the energy gap in the limit of an infinitely thick film.

Vibrational properties of water molecules adsorbed in different zeolitic frameworks

International Nuclear Information System (INIS)

Crupi, V; Longo, F; Majolino, D; Venuti, V

2006-01-01

The perturbation of water 'sorbed' in samples of zeolites of different structural type, genesis, and cation composition (K-, Na-, Mg- and Ca-rich zeolites), namely the CHA framework of a synthetic K-chabazite, the LTA framework of synthetic Na-A and Mg50-A zeolites, and the NAT framework of a natural scolecite, has been studied by FTIR-ATR spectroscopy, in the -10 to +80 o C temperature range. The aim was to show how differences in the chemical composition and/or in the topology of the zeolite framework and, in particular, the possibility for the guest water molecules to develop guest-guest and/or host-guest interactions, lead to substantial differences in their vibrational dynamical properties. The spectra, collected in the O-H stretching and H 2 O bending mode regions, are complex, with multiple bands being observed. As far as water in the CHA and LTA frameworks is concerned, whose behaviour is governed by the balance of water-water, water-framework and water-extra-framework cations interactions, the assignment of the resolved components of the O-H stretching band has been discussed by fitting the band shapes into individual components attributed to H 2 O molecules engaged in different degrees of hydrogen bonding. A detailed quantitative picture of the connectivity pattern of water, as a function of temperature and according to the chemical and topological properties of the environment, is furnished. The H 2 O bending vibrational bands give additional information that perfectly agrees with the results obtained from the analysis of the O-H stretching spectral region. In the case of scolecite, a small-pored zeolite where water-water interactions are eliminated, the increased complexity observed in the infrared spectra in the O-H stretching and H 2 O bending regions was explained as due to the hydrogen bonding between the water molecules and the network, and also with the extra-framework cation. Furthermore, these observations have been correlated with the different

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

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

Science.gov (United States)

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

2015-10-01

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

Aggregate formation of eosin-Y adsorbed on nanocrystalline TiO2 films

Science.gov (United States)

Yaguchi, Kaori; Furube, Akihiro; Katoh, Ryuzi

2012-11-01

We have studied the adsorption of eosin-Y on nanocrystalline TiO2 films with two different solvents namely acetonitrile (ACN) and ethanol (EtOH). A Langmuir-type adsorption isotherm was observed with ACN. In contrast, a Freundlich-type adsorption isotherm was observed with EtOH, suggesting that EtOH molecules co-adsorbed on TiO2 surface. Absorption spectra of the dye adsorbed films clearly show aggregate formation at high concentrations of dye in the solutions. From the analysis of the spectra, we conclude that head-to-tail type aggregates are observed with ACN, whereas various types of aggregates, including H-type and head-to-tail type aggregates, are observed with EtOH.

A Novel Nanohybrid Nanofibrous Adsorbent for Water Purification from Dye Pollutants.

Science.gov (United States)

Homaeigohar, Shahin; Zillohu, Ahnaf Usman; Abdelaziz, Ramzy; Hedayati, Mehdi Keshavarz; Elbahri, Mady

2016-10-19

In this study, we devised a novel nanofibrous adsorbent made of polyethersulfone (PES) for removal of methylene blue (MB) dye pollutant from water. The polymer shows a low isoelectric point thus at elevated pHs and, being nanofibrous, can offer a huge highly hydroxylated surface area for adsorption of cationic MB molecules. As an extra challenge, to augment the adsorbent's properties in terms of adsorption capacity in neutral and acidic conditions and thermal stability, vanadium pentoxide (V₂O₅) nanoparticles were added to the nanofibers. Adsorption data were analyzed according to the Freundlich adsorption model. The thermodynamic parameters verified that only at basic pH is the adsorption spontaneous and in general the process is entropy-driven and endothermic. The kinetics of the adsorption process was evaluated by the pseudo-first- and pseudo-second-order models. The latter model exhibited the highest correlation with data. In sum, the adsorbent showed a promising potential for dye removal from industrial dyeing wastewater systems, especially when envisaging their alkaline and hot conditions.

New Mix Explosives for Explosive Welding

Science.gov (United States)

Andreevskikh, Leonid

2011-06-01

Suggested and tested were some mix explosives--powder mixtures of a brisant high explosive (HE = RDX, PETN) and an inert diluent (baking soda)--for use in explosive welding. RDX and PETN were selected in view of their high throwing ability and low critical diameter. Since the decomposition of baking soda yields a huge amount of gaseous products, its presence ensures (even at a low HE percentage) a throwing speed that is sufficient for realization of explosive welding, at a reduced brisant action of charge. Mix chargers containing 30-70 wt % HE (the rest baking soda) have been tested experimentally and optimized. For study of possibility to reduce critical diameter of HE mixture, the mixture was prepared where HE crystal sizes did not exceed 10 μm. The tests, which were performed with this HE, revealed that the mixture detonated stably with the velocity D ~ 2 km/s, if the layer thickness was d = 2 mm. The above explosives afford to markedly diminish deformations within the oblique impact zone and thus to carry out explosive welding of hollow items and thin metallic foils.

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

International Nuclear Information System (INIS)

Koestner, R.J.

1982-08-01

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

The effect of explosive percentage on underwater explosion energy release of hexanitrohexaazaisowurtzitane and octogen based aluminized explosives

Directory of Open Access Journals (Sweden)

Qingjie Jiao

2018-03-01

Full Text Available To control the explosion energy output by optimizing explosive components is a key requirement in a number of different application areas. The effect of different Al/O Ratio on underwater explosion of aluminized explosives has been studied detailedly. However, the effect of explosive percentage in the same Al/O Ratio is rarely researched, especially for Hexanitrohexaazaisowurtzitane (CL-20 based aluminized explosives. In this study, we performed the underwater explosion experiments with 1.2-kilogram explosives in order to investigate the explosion energy released from CL-20 and Octogen (HMX based aluminized explosives. The percentage of the explosive varied from 5% to 30% and it is shown that: the shockwave peak pressure (pm grows gradually; shock wave energy (Es continues increasing, bubble energy (Eb increases then decreases peaking at 15% for both formulas, and the total energy (E and energy release rate (η peak at 20% for CL-20 and 15% for HMX. This paper outlines the physical mechanism of Eb change under the influence of an aluminium initial reaction temperature and reaction active detonation product percentage coupling. The result shows that CL-20 is superior as a new high explosive and has promising application prospects in the regulation of explosive energy output for underwater explosives.

The effect of explosive percentage on underwater explosion energy release of hexanitrohexaazaisowurtzitane and octogen based aluminized explosives

Science.gov (United States)

Jiao, Qingjie; Wang, Qiushi; Nie, Jianxin; Guo, Xueyong; Zhang, Wei; Fan, Wenqi

2018-03-01

To control the explosion energy output by optimizing explosive components is a key requirement in a number of different application areas. The effect of different Al/O Ratio on underwater explosion of aluminized explosives has been studied detailedly. However, the effect of explosive percentage in the same Al/O Ratio is rarely researched, especially for Hexanitrohexaazaisowurtzitane (CL-20) based aluminized explosives. In this study, we performed the underwater explosion experiments with 1.2-kilogram explosives in order to investigate the explosion energy released from CL-20 and Octogen (HMX) based aluminized explosives. The percentage of the explosive varied from 5% to 30% and it is shown that: the shockwave peak pressure (pm) grows gradually; shock wave energy (Es) continues increasing, bubble energy (Eb) increases then decreases peaking at 15% for both formulas, and the total energy (E) and energy release rate (η) peak at 20% for CL-20 and 15% for HMX. This paper outlines the physical mechanism of Eb change under the influence of an aluminium initial reaction temperature and reaction active detonation product percentage coupling. The result shows that CL-20 is superior as a new high explosive and has promising application prospects in the regulation of explosive energy output for underwater explosives.

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

Science.gov (United States)

2013-10-28

..., including non-cap sensitive slurry and water gel explosives. Blasting caps. Blasting gelatin. Blasting.... Explosive conitrates. Explosive gelatins. Explosive liquids. Explosive mixtures containing oxygen-releasing... powder. [[Page 64247

The effect of explosive percentage on underwater explosion energy release of hexanitrohexaazaisowurtzitane and octogen based aluminized explosives

OpenAIRE

Qingjie Jiao; Qiushi Wang; Jianxin Nie; Xueyong Guo; Wei Zhang; Wenqi Fan

2018-01-01

To control the explosion energy output by optimizing explosive components is a key requirement in a number of different application areas. The effect of different Al/O Ratio on underwater explosion of aluminized explosives has been studied detailedly. However, the effect of explosive percentage in the same Al/O Ratio is rarely researched, especially for Hexanitrohexaazaisowurtzitane (CL-20) based aluminized explosives. In this study, we performed the underwater explosion experiments with 1.2-...

The growth and electronic structure of azobenzene-based functional molecules on layered crystals

International Nuclear Information System (INIS)

Iwicki, J; Ludwig, E; Buck, J; Kalläne, M; Kipp, L; Rossnagel, K; Köhler, F; Herges, R

2012-01-01

In situ ultraviolet photoelectron spectroscopy is used to study the growth of ultrathin films of azobenzene-based functional molecules (azobenzene, Disperse Orange 3 and a triazatriangulenium platform with an attached functional azo-group) on the layered metal TiTe 2 and on the layered semiconductor HfS 2 at liquid nitrogen temperatures. Effects of intermolecular interactions, of the substrate electronic structure, and of the thermal energy of the sublimated molecules on the growth process and on the adsorbate electronic structure are identified and discussed. A weak adsorbate-substrate interaction is particularly observed for the layered semiconducting substrate, holding the promise of efficient molecular photoswitching.

Surface chemical reactions induced by molecules electronically-excited in the gas

DEFF Research Database (Denmark)

Petrunin, Victor V.

2011-01-01

and alignment are taking place, guiding all the molecules towards the intersections with the ground state PES, where transitions to the ground state PES will occur with minimum energy dissipation. The accumulated kinetic energy may be used to overcome the chemical reaction barrier. While recombination chemical...... be readily produced. Products of chemical adsorption and/or chemical reactions induced within adsorbates are aggregated on the surface and observed by light scattering. We will demonstrate how pressure and spectral dependencies of the chemical outcomes, polarization of the light and interference of two laser...... beams inducing the reaction can be used to distinguish the new process we try to investigate from chemical reactions induced by photoexcitation within adsorbed molecules and/or gas phase photolysis....

Inkjet printing lanthanide doped nanorods test paper for visual assays of nitroaromatic explosives

International Nuclear Information System (INIS)

Hong, Liang; Mei, Qingsong; Yang, Lei; Zhang, Cheng; Liu, Renyong; Han, Mingyong; Zhang, Ruilong; Zhang, Zhongping

2013-01-01

Graphical abstract: -- Highlights: •A test paper was used for visualization of explosive 2,4,6-trinitrophenol (TNP) by the naked eye. •TNP can strongly quench the phosphorescence of NaGdF 4 :Ce/Tb nanorods. •Polyethylenimine (PEI) molecules facilitate the formation of uniform NaGdF 4 nanorods. •PEI molecules provide specific recognized sites for TNP by the acid–base pairing interaction. -- Abstract: The facile and sensitive strategies for detections of nitroaromatic explosives are highly desirable in many challenging environments, especially for homeland security against terrorism. Here, we inkjet printed polyethylenimine (PEI)-coated Ce, Tb co-doped NaGdF 4 nanorods (NaGdF 4 :Ce/Tb NRs) onto common filter paper to construct test paper for visual and instant detections of a typical explosive 2,4,6-trinitrophenol (TNP). Polyethylenimine molecules not only facilitate the formation of uniform NaGdF 4 nanorods but also provide specific recognized sites for TNP by the acid–base pairing interaction. The resultant TNP bound at the surface of PEI-coated NaGdF 4 :Ce/Tb NRs can strongly quench the phosphorescence with a remarkably high quenching constant by the charge transfer mechanism from NaGdF 4 :Ce/Tb NRs to TNP. By printing of the probe on a piece of filter paper, trace amounts of TNP can be visually detected by the appearance of a dark color against a bright green background under a UV lamp. This test paper can detect TNP as low as 0.45 ng mm −2 by the naked eye, which provides a potential application in the rapid, on-line detections of explosives

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

International Nuclear Information System (INIS)

Lin, Ligang; Wang, Andong; Dong, Meimei; Zhang, Yuzhong; He, Benqiao; Li, Hong

2012-01-01

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

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.

Adsorption behavior of Co anchored on graphene sheets toward NO, SO2, NH3, CO and HCN molecules

International Nuclear Information System (INIS)

Tang, Yanan; Chen, Weiguang; Li, Chenggang; Pan, Lijun; Dai, Xianqi; Ma, Dongwei

2015-01-01

Graphical abstract: - Highlights: • In contrast to the pristine graphene, a vacancy defect in graphene strongly stabilizes the Co atom. • The positively charged of Co atom on graphene can regulate the stability of gas molecules. • Different gas molecules can modulate the electronic structure of Co–graphene systems. • The adsorbed NO on Co–graphene can effectively regulate the magnetic properties of systems. - Abstract: Based on the first-principles of density-functional theory (DFT), the effects of gas adsorption on the change in geometric stability, electronic structure and magnetic properties of graphene with anchored Co (Co–graphene) systems were investigated. A single Co adatom interacts much weaker with pristine graphene (Co/pri–graphene) than with the graphene containing a single vacancy (Co/SV–graphene). The Co dopant provides more electrons to the dangling bonds of carbon atom at defective site and exhibits more positive charges, which makes Co/SV–graphene less prone to be adsorbed by gas molecules in comparison to Co/pri–graphene. It is found that the electronic structure and magnetic properties of Co–graphene systems can be modulated by adsorbing gas molecules. Except the NH 3 molecule, the adsorbed NO, SO 2 , CO or HCN as electron acceptors on the Co/pri–graphene can exhibit semiconducting properties. Among the gas molecules, the strong adsorption of NO molecule can effectively regulate the magnetic properties of Co–graphene systems. Moreover, the stable configuration of Co/SV–graphene is more likely to be the gas sensor for detecting NO and SO 2 . The results validate that the reactivity of atomic-scale catalyst is supported on graphene sheets, which is expected to be potentially efficient in the gas sensors and electronic device

Oxidation of monovacancies in graphene by oxygen molecules

KAUST Repository

Kaloni, Thaneshwor P.; Cheng, Yingchun; Faccio, R.; Schwingenschlö gl, Udo

2011-01-01

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.

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.

Orientational epitaxy in adsorbed monolayers

International Nuclear Information System (INIS)

Novaco, A.D.; McTague, J.P.

1977-01-01

The ground state for adsorbed monolayers on crystalline substrates is shown to involve a definite relative orientation of the substrate and adsorbate crystal axes, even when the relative lattice parameters are incommensurate. The rotation angle which defines the structure of the monolayer-substrate system is determined by the competition between adsorbate-substrate and adsorbate-adsorbate energy terms, and is generally not a symmetry angle. Numerical predictions are presented for the rare gas-graphite systems, whose interaction potentials are rather well known. Recent LEED data for some of these systems appear to corroborate these predictions

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

Energy Technology Data Exchange (ETDEWEB)

Koestner, R.J.

1982-08-01

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

Primary explosives

Energy Technology Data Exchange (ETDEWEB)

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

2013-06-01

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

Ultrafast electron dynamics at alkali/ice structures adsorbed on a metal surface

International Nuclear Information System (INIS)

Meyer, Michael

2011-01-01

The goal of this work is to study the interaction between excess electrons in water ice structures adsorbed on metal surfaces and other charged or neutral species, like alkali ions, or chemically reactive molecules, like chlorofluorocarbons (CFC), respectively. The excess electrons in the ice can interact with the ions directly or indirectly via the hydrogen bonded water molecules. In both cases the presence of the alkali influences the population, localization, and lifetime of electronic states of excess electrons in the ice adlayer. These properties are of great relevance when considering the highly reactive character of the excess electrons, which can mediate chemical reactions by dissociative electron attachment (DEA). The influence of alkali adsorption on electron solvation and transfer dynamics in ice structures is investigated for two types of adsorption configurations using femtosecond time-resolved two-photon photoelectron spectroscopy. In the first system alkali atoms are coadsorbed on top of a wetting amorphous ice film adsorbed on Cu(111). At temperatures between 60 and 100 K alkali adsorption leads to the formation of positively charged alkali ions at the ice/vacuum interface. The interaction between the alkali ions at the surface and the dipole moments of the surrounding water molecules results in a reorientation of the water molecules. As a consequence new electron trapping sites, i.e. at local potential minima, are formed. Photoinjection of excess electrons into these alkali-ion covered amorphous ice layers, results in the trapping of a solvated electron at an alkali-ion/water complex. In contrast to solvation in pure amorphous ice films, where the electrons are located in the bulk of the ice layer, solvated electrons at alkali-ion/water complexes are located at the ice/vacuum interface. They exhibit lifetimes of several picoseconds and show a fast energetic stabilization. With ongoing solvation, i.e. pump-probe time delay, the electron transfer is

Inkjet printing lanthanide doped nanorods test paper for visual assays of nitroaromatic explosives

Energy Technology Data Exchange (ETDEWEB)

Hong, Liang [Department of Materials Science and Engineering, University of Science and Technology of China, Hefei, Anhui 230026 (China); Institute of Intelligent Machines, Chinese Academy of Sciences, Hefei, Anhui 230031 (China); Mei, Qingsong [Institute of Intelligent Machines, Chinese Academy of Sciences, Hefei, Anhui 230031 (China); Yang, Lei [Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Zhang, Cheng; Liu, Renyong [Institute of Intelligent Machines, Chinese Academy of Sciences, Hefei, Anhui 230031 (China); Han, Mingyong, E-mail: my-han@imre.a-star.edu.sg [Institute of Intelligent Machines, Chinese Academy of Sciences, Hefei, Anhui 230031 (China); ASTAR, Inst Mat Res and Engn, Singapore 117602 (Singapore); Zhang, Ruilong [Department of Materials Science and Engineering, University of Science and Technology of China, Hefei, Anhui 230026 (China); Institute of Intelligent Machines, Chinese Academy of Sciences, Hefei, Anhui 230031 (China); Zhang, Zhongping, E-mail: zpzhang@iim.ac.cn [Institute of Intelligent Machines, Chinese Academy of Sciences, Hefei, Anhui 230031 (China)

2013-11-13

Graphical abstract: -- Highlights: •A test paper was used for visualization of explosive 2,4,6-trinitrophenol (TNP) by the naked eye. •TNP can strongly quench the phosphorescence of NaGdF{sub 4}:Ce/Tb nanorods. •Polyethylenimine (PEI) molecules facilitate the formation of uniform NaGdF{sub 4} nanorods. •PEI molecules provide specific recognized sites for TNP by the acid–base pairing interaction. -- Abstract: The facile and sensitive strategies for detections of nitroaromatic explosives are highly desirable in many challenging environments, especially for homeland security against terrorism. Here, we inkjet printed polyethylenimine (PEI)-coated Ce, Tb co-doped NaGdF{sub 4} nanorods (NaGdF{sub 4}:Ce/Tb NRs) onto common filter paper to construct test paper for visual and instant detections of a typical explosive 2,4,6-trinitrophenol (TNP). Polyethylenimine molecules not only facilitate the formation of uniform NaGdF{sub 4} nanorods but also provide specific recognized sites for TNP by the acid–base pairing interaction. The resultant TNP bound at the surface of PEI-coated NaGdF{sub 4}:Ce/Tb NRs can strongly quench the phosphorescence with a remarkably high quenching constant by the charge transfer mechanism from NaGdF{sub 4}:Ce/Tb NRs to TNP. By printing of the probe on a piece of filter paper, trace amounts of TNP can be visually detected by the appearance of a dark color against a bright green background under a UV lamp. This test paper can detect TNP as low as 0.45 ng mm{sup −2} by the naked eye, which provides a potential application in the rapid, on-line detections of explosives.

Infrared spectroscopic and voltammetric study of adsorbed CO on stepped surfaces of copper monocrystalline electrodes

International Nuclear Information System (INIS)

Koga, O.; Teruya, S.; Matsuda, K.; Minami, M.; Hoshi, N.; Hori, Y.

2005-01-01

Voltammetric and infrared (IR) spectroscopic measurements were carried out to study adsorbed CO on two series of copper single crystal electrodes n(111)-(111) and n(111)-(100) in 0.1M KH 2 PO 4 +0.1M K 2 HPO 4 at 0 o C. Reversible voltammetric waves were observed below -0.55V versus SHE for adsorption of CO which displaces preadsorbed phosphate anions. The electric charge of the redox waves is proportional to the step atom density for both single crystal series. This fact indicates that phosphate anions are specifically adsorbed on the step sites below -0.55V versus SHE. Voltammetric measurements indicated that (111) terrace of Cu is covered with adsorbed CO below -0.5V versus SHE. Nevertheless, no IR absorption band of adsorbed CO is detected from (111) terrace. Presence of adsorbed CO on (111) terrace is presumed which is not visible by the potential difference spectroscopy used in the present work. IR spectroscopic measurements showed that CO is reversibly adsorbed with an on-top manner on copper single crystal electrodes of n(111)-(111) and n(111)-(100) with approximately same wavenumber of C?O stretching vibration of 2070cm -1 . The IR band intensity is proportional to the step atom density. Thus CO is adsorbed on (111) or (100) steps on the single crystal surfaces. An analysis of the IR band intensity suggested that one CO molecule is adsorbed on every two or more Cu step atom of the monocrystalline surface. The spectroscopic data were compared with those reported for uhv system. The C-O stretching wavenumber of adsorbed CO in the electrode-electrolyte system is 30-40cm -1 lower than those in uhv system

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

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...

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

Energy Technology Data Exchange (ETDEWEB)

Miwa, R.H.; Veiga, R.G.A. [Instituto de Fisica, Universidade Federal de Uberlandia, Caixa Postal 593, CEP 38400-902, Uberlandia, MG (Brazil); Srivastava, G.P., E-mail: gps@excc.ex.ac.uk [School of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL (United Kingdom)

2010-07-15

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

The adsorber loop concept for the contact between seawater and adsorber granulate

International Nuclear Information System (INIS)

Koske, P.H.; Ohlrogge, K.

1984-01-01

For the production of 1 kg uranium from seawater about 10 9 kg seawater - depending on the extraction efficiency - have to be processed in a production plant. Such high seawater flows have to be put through adsorber beds the area of which depends on the flow velocity of the water in the bed. For a typical polyamidoxim (PAO) adsorber granulate with a grain size distribution of 0.3 to 1.2 mm the velocity in a fluidized bed is limited to about 1 cm/s in order to prevent carry out of the adsorber material. The consequences of this rather low bed velocity are large and expensive bed areas for technical production plants. The present paper deals with the so-called ''adsorber loop concept'' in which the adsorber granulate is carried along with the seawater to be processed in a loop-like configuration and is separated again from the water before this is leaving the adsorption unit. This concept enables considerably higher seawater velocities thus reducing the bed area. Theoretical considerations are presented together with experimental results from field tests. (author)

Laser-induced desorption of organic molecules from front- and back-irradiated metal foils

International Nuclear Information System (INIS)

Zinovev, Alexander V.; Veryovkin, Igor V.; Pellin, Michael J.

2009-01-01

Laser-Induced Acoustic Desorption (LIAD) from thin metal foils is a promising technique for gentle and efficient volatilization of intact organic molecules from surfaces of solid substrates. Using the Single Photon Ionization (SPI) method combined with time-of-flight mass-spectrometry (TOF MS), desorbed flux in LIAD was examined and compared to that from direct laser desorption (LD). Molecules of various organic dyes were used in experiments. Translational velocities of the desorbed intact molecules did not depend on the desorbing laser intensity, which implies the presence of more sophisticated mechanism of energy transfer than the direct mechanical or thermal coupling between the laser pulse and the adsorbed molecules. The results of our experiments indicate that the LIAD phenomenon cannot be described in terms of a simple mechanical shake-off nor the direct laser desorption. Rather, they suggest that multi-step energy transfer processes are involved. Possible qualitative mechanism of LIAD that are based on formation of non-equilibrium energy states in the adsorbate-substrate system are proposed and discussed.

From illite/smectite clay to mesoporous silicate adsorbent for efficient removal of chlortetracycline from water.

Science.gov (United States)

Wang, Wenbo; Tian, Guangyan; Zong, Li; Zhou, Yanmin; Kang, Yuru; Wang, Qin; Wang, Aiqin

2017-01-01

A series of mesoporous silicate adsorbents with superior adsorption performance for hazardous chlortetracycline (CTC) were sucessfully prepared via a facile one-pot hydrothermal reaction using low-cost illite/smectite (IS) clay, sodium silicate and magnesium sulfate as the starting materials. In this process, IS clay was "teared up" and then "rebuilt" as new porous silicate adsorbent with high specific surface area of 363.52m 2 /g (about 8.7 folds higher than that of IS clay) and very negative Zeta potential (-34.5mV). The inert SiOSi (Mg, Al) bonds in crystal framework of IS were broken to form Si(Al) O - groups with good adsorption activity, which greatly increased the adsorption sites served for holding much CTC molecules. Systematic evaluation on adsorption properties reveals the optimal silicate adsorbent can adsorb 408.81mg/g of CTC (only 159.7mg/g for raw IS clay) and remove 99.3% (only 46.5% for raw IS clay) of CTC from 100mg/L initial solution (pH3.51; adsorption temperature 30°C; adsorbent dosage, 3g/L). The adsorption behaviors of CTC onto the adsorbent follows the Langmuir isotherm model, Temkin equation and pseudo second-order kinetic model. The mesopore adsorption, electrostatic attraction and chemical association mainly contribute to the enhanced adsorption properties. As a whole, the high-efficient silicate adsorbent could be candidates to remove CTC from the wastewater with high amounts of CTC. Copyright © 2016. Published by Elsevier B.V.

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

Energy Technology Data Exchange (ETDEWEB)

Okuyama, H., E-mail: hokuyama@kuchem.kyoto-u.ac.jp; Kitaguchi, Y.; Hattori, T.; Ueda, Y.; Ferrer, N. G.; Hatta, S.; Aruga, T. [Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan)

2016-06-28

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

Observation of the adsorption and desorption of vibrationally excited molecules on a metal surface

Science.gov (United States)

Shirhatti, Pranav R.; Rahinov, Igor; Golibrzuch, Kai; Werdecker, Jörn; Geweke, Jan; Altschäffel, Jan; Kumar, Sumit; Auerbach, Daniel J.; Bartels, Christof; Wodtke, Alec M.

2018-06-01

The most common mechanism of catalytic surface chemistry is that of Langmuir and Hinshelwood (LH). In the LH mechanism, reactants adsorb, become thermalized with the surface, and subsequently react. The measured vibrational (relaxation) lifetimes of molecules adsorbed at metal surfaces are in the range of a few picoseconds. As a consequence, vibrational promotion of LH chemistry is rarely observed, with the exception of LH reactions occurring via a molecular physisorbed intermediate. Here, we directly detect adsorption and subsequent desorption of vibrationally excited CO molecules from a Au(111) surface. Our results show that CO (v = 1) survives on a Au(111) surface for 1 × 10-10 s. Such long vibrational lifetimes for adsorbates on metal surfaces are unexpected and pose an interesting challenge to the current understanding of vibrational energy dissipation on metal surfaces. They also suggest that vibrational promotion of surface chemistry might be more common than is generally believed.

Detection of gas molecules on single Mn adatom adsorbed graphyne: a DFT-D study

Science.gov (United States)

Lu, Zhansheng; Lv, Peng; Ma, Dongwei; Yang, Xinwei; Li, Shuo; Yang, Zongxian

2018-02-01

As one of the prominent applications in intelligent systems, gas sensing technology has attracted great interest in both industry and academia. In the current study, the pristine graphyne (GY) without and with a single Mn atom is investigated to detect the gas molecules (CO, CH4, CO2, NH3, NO and O2). The pristine GY is promising to detect O2 molecules because of its chemical adsorption on GY with large electron transfer. The great stability of the Mn/GY is found, and the Mn atom prefers to anchor at the alkyne ring as a single atom. Upon single Mn atom anchoring, the sensitivity and selectivity of GY based gas sensors is significantly improved for various molecules, except CH4. The recovery time of the Mn/GY after detecting the gas molecules may help to appraise the detection efficiency for the Mn/GY. The current study will help to understand the mechanism of detecting the gas molecules, and extend the potentially fascinating applications of GY-based materials.

Organized single-molecule magnets: direct observation of new Mn12 derivatives on gold

International Nuclear Information System (INIS)

Cornia, A.; Fabretti, A.C.; Pacchioni, M.; Zobbi, L.; Bonacchi, D.; Caneschi, A.; Gatteschi, D.; Biagi, R.; Del Pennino, U.; De Renzi, V.; Gurevich, L.; Zant, H.S.J. van der

2004-01-01

Gold adsorbates of the dodecamanganese(III,IV) single-molecule magnet (SMM) [Mn 12 O 12 (L) 16 (H 2 O) 4 ] where L=16-(acetylthio)hexadecanoate have been prepared and investigated by X-ray photoelectron spectroscopy and scanning tunneling microscopy (STM). The successful imaging of Mn 12 molecules by STM represents a first step toward the magnetic addressing of individual SMMs and the development of molecule-based devices for magnetic information storage

Adsorption Mechanism of Inhibitor and Guest Molecules on the Surface of Gas Hydrates.

Science.gov (United States)

Yagasaki, Takuma; Matsumoto, Masakazu; Tanaka, Hideki

2015-09-23

The adsorption of guest and kinetic inhibitor molecules on the surface of methane hydrate is investigated by using molecular dynamics simulations. We calculate the free energy profile for transferring a solute molecule from bulk water to the hydrate surface for various molecules. Spherical solutes with a diameter of ∼0.5 nm are significantly stabilized at the hydrate surface, whereas smaller and larger solutes exhibit lower adsorption affinity than the solutes of intermediate size. The range of the attractive force is subnanoscale, implying that this force has no effect on the macroscopic mass transfer of guest molecules in crystal growth processes of gas hydrates. We also examine the adsorption mechanism of a kinetic hydrate inhibitor. It is found that a monomer of the kinetic hydrate inhibitor is strongly adsorbed on the hydrate surface. However, the hydrogen bonding between the amide group of the inhibitor and water molecules on the hydrate surface, which was believed to be the driving force for the adsorption, makes no contribution to the adsorption affinity. The preferential adsorption of both the kinetic inhibitor and the spherical molecules to the surface is mainly due to the entropic stabilization arising from the presence of cavities at the hydrate surface. The dependence of surface affinity on the size of adsorbed molecules is also explained by this mechanism.

Measurement of the average mass of proteins adsorbed to a nanoparticle by using a suspended microchannel resonator.

Science.gov (United States)

Nejadnik, M Reza; Jiskoot, Wim

2015-02-01

We assessed the potential of a suspended microchannel resonator (SMR) to measure the adsorption of proteins to nanoparticles. Standard polystyrene beads suspended in buffer were weighed by a SMR system. Particle suspensions were mixed with solutions of bovine serum albumin (BSA) or monoclonal human antibody (IgG), incubated at room temperature for 3 h and weighed again with SMR. The difference in buoyant mass of the bare and protein-coated polystyrene beads was calculated into real mass of adsorbed proteins. The average surface area occupied per protein molecule was calculated, assuming a monolayer of adsorbed protein. In parallel, dynamic light scattering (DLS), nanoparticle tracking analysis (NTA), and zeta potential measurements were performed. SMR revealed a statistically significant increase in the mass of beads because of adsorption of proteins (for BSA and IgG), whereas DLS and NTA did not show a difference between the size of bare and protein-coated beads. The change in the zeta potential of the beads was also measurable. The surface area occupied per protein molecule was in line with their known size. Presented results show that SMR can be used to measure the mass of adsorbed protein to nanoparticles with a high precision in the presence of free protein. © 2014 Wiley Periodicals, Inc. and the American Pharmacists Association.

Characterization of Adsorbents for Cytokine Removal from Blood in an In Vitro Model.

Science.gov (United States)

Harm, Stephan; Gabor, Franz; Hartmann, Jens

2015-01-01

Cytokines are basic targets that have to be removed effectively in order to improve the patient's health status in treating severe inflammation, sepsis, and septic shock. Although there are different adsorbents commercially available, the success of their clinical use is limited. Here, we tested different adsorbents for their effective removal of cytokines from plasma and the resulting effect on endothelial cell activation. The three polystyrene divinylbenzene (PS-DVB) based adsorbents Amberchrom CG161c and CG300m and a clinically approved haemoperfusion adsorbent (HAC) were studied with regard to cytokine removal in human blood. To induce cytokine release from leucocytes, human blood cells were stimulated with 1 ng/ml LPS for 4 hours. Plasma was separated and adsorption experiments in a dynamic model were performed. The effect of cytokine removal on endothelial cell activation was evaluated using a HUVEC-based cell culture model. The beneficial outcome was assessed by measuring ICAM-1, E-selectin, and secreted cytokines IL-8 and IL-6. Additionally the threshold concentration for HUVEC activation by TNF-α and IL-1β was determined using this cell culture model. CG161c showed promising results in removing the investigated cytokines. Due to its pore size the adsorbent efficiently removed the key factor TNF-α, outperforming the commercially available adsorbents. The CG161c treatment reduced cytokine secretion and expression of cell adhesion molecules by HUVEC which underlines the importance of effective removal of TNF-α in inflammatory diseases. These results confirm the hypothesis that cytokine removal from the blood should approach physiological levels in order to reduce endothelial cell activation.

Adsorption behavior of Co anchored on graphene sheets toward NO, SO{sub 2}, NH{sub 3}, CO and HCN molecules

Energy Technology Data Exchange (ETDEWEB)

Tang, Yanan, E-mail: yntang2010@hotmail.com [College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou, Henan 450044 (China); Quantum Materials Research Center, Zhengzhou Normal University, Henan 450044 (China); Chen, Weiguang; Li, Chenggang; Pan, Lijun [College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou, Henan 450044 (China); Quantum Materials Research Center, Zhengzhou Normal University, Henan 450044 (China); Dai, Xianqi, E-mail: xqdai@henannu.edu.cn [College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou, Henan 450044 (China); Quantum Materials Research Center, Zhengzhou Normal University, Henan 450044 (China); Ma, Dongwei [College of Physics and Electrical Engineering, Anyang Normal University, Anyang, Henan 455000 (China)

2015-07-01

Graphical abstract: - Highlights: • In contrast to the pristine graphene, a vacancy defect in graphene strongly stabilizes the Co atom. • The positively charged of Co atom on graphene can regulate the stability of gas molecules. • Different gas molecules can modulate the electronic structure of Co–graphene systems. • The adsorbed NO on Co–graphene can effectively regulate the magnetic properties of systems. - Abstract: Based on the first-principles of density-functional theory (DFT), the effects of gas adsorption on the change in geometric stability, electronic structure and magnetic properties of graphene with anchored Co (Co–graphene) systems were investigated. A single Co adatom interacts much weaker with pristine graphene (Co/pri–graphene) than with the graphene containing a single vacancy (Co/SV–graphene). The Co dopant provides more electrons to the dangling bonds of carbon atom at defective site and exhibits more positive charges, which makes Co/SV–graphene less prone to be adsorbed by gas molecules in comparison to Co/pri–graphene. It is found that the electronic structure and magnetic properties of Co–graphene systems can be modulated by adsorbing gas molecules. Except the NH{sub 3} molecule, the adsorbed NO, SO{sub 2}, CO or HCN as electron acceptors on the Co/pri–graphene can exhibit semiconducting properties. Among the gas molecules, the strong adsorption of NO molecule can effectively regulate the magnetic properties of Co–graphene systems. Moreover, the stable configuration of Co/SV–graphene is more likely to be the gas sensor for detecting NO and SO{sub 2}. The results validate that the reactivity of atomic-scale catalyst is supported on graphene sheets, which is expected to be potentially efficient in the gas sensors and electronic device.

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.

Orientation of rod molecules in selective slits: a density functional theory

International Nuclear Information System (INIS)

Xu Xiaofei; Cao Dapeng; Wang Wenchuan

2008-01-01

A density functional theory (DFT) is used to investigate molecular orientation of rod fluids in selective slits. The DFT approach combines a modified fundamental measure theory (MFMT) for excluded-volume effect, the first-order thermodynamics perturbation theory for chain connectivity and the mean-field approximation for van der Waals (vdW) attraction. To study the molecular orientation, the intramolecular bonding orientation function is introduced into the DFT. First, we investigate the orientation of the surfactant-like rod molecule of AB 6 (i.e. ABBBBBB) in a nanoslit of H 20σ, where the walls selectively adsorb segment 'A'. It is observed that, with the increase of the surface energy of the wall to head segment (i.e. 'A' segment) of the rod molecule, the rod molecules adsorbed on the wall present the perpendicular orientation gradually, and assemble into a smectic-A-like monolayer finally. In addition, we also explore the molecular orientation of the rods with both end segments preferring to the wall, i.e. AB 8 A and AB 7 A, in a nanoslit of H = 10σ. Interestingly, the AB 8 A rod monolayer is compatible with either a smectic-A-like or a smectic-C-like organization, but AB 7 A rod molecules exhibit the smectic-A-like organization. The orientation factor of the AB 7 A rod molecule reaches 1, suggesting that AB 7 A rod molecules self-assemble into an ordered structure with perfectly perpendicular orientation to the wall.

Enriching the hydrogen storage capacity of carbon nanotube doped with polylithiated molecules

Science.gov (United States)

Panigrahi, P.; Naqvi, S. R.; Hankel, M.; Ahuja, R.; Hussain, T.

2018-06-01

In a quest to find optimum materials for efficient storage of clean energy, we have performed first principles calculations to study the structural and energy storage properties of one-dimensional carbon nanotubes (CNTs) functionalized with polylithiated molecules (PLMs). Van der Waals corrected calculations disclosed that various PLMs like CLi, CLi2, CLi3, OLi, OLi2, OLi3, bind strongly to CNTs even at high doping concentrations ensuring a uniform distribution of dopants without forming clusters. Bader charge analysis reveals that each Li in all the PLMs attains a partial positive charge and transform into Li+ cations. This situation allows multiple H2 molecules adsorbed with each Li+ through the polarization of incident H2 molecules via electrostatic and van der Waals type of interaction. With a maximum doping concentration, that is 3CLi2/3CLi3 and 3OLi2/3OLi3 a maximum of 36 H2 molecules could be adsorbed that corresponds to a reasonably high H2 storage capacity with the adsorption energies in the range of -0.33 to -0.15 eV/H2. This suits the ambient condition applications.

Contrasting bonding behavior of thiol molecules on carbon fullerene structures

International Nuclear Information System (INIS)

Mixteco-Sanchez, J.C.; Guirado-Lopez, R.A.

2003-01-01

We have performed semiempirical as well as ab initio density-functional theory (DFT) calculations at T=0 to analyze the equilibrium configurations and electronic properties of spheroidal C 60 as well as of cylindrical armchair (5,5) and (8,8) fullerenes passivated with SCH 3 and S(CH 2 ) 2 CH 3 thiols. Our structural results reveal that the lowest-energy configurations of the adsorbates strongly depend on their chain length and on the structure of the underlying substrate. In the low-coverage regime, both SCH 3 and S(CH 2 ) 2 CH 3 molecules prefer to organize into a molecular cluster on one side of the C 60 surface, providing thus a less protective organic coating for the carbon structure. However, with increasing the number of adsorbed thiols, a transition to a more uniform distribution is obtained, which actually takes place for six and eight adsorbed molecules when using S(CH 2 ) 2 CH 3 and SCH 3 chains, respectively. In contrast, for the tubelike arrangements at the low-coverage regime, a quasi-one-dimensional zigzag organization of the adsorbates along the tubes is always preferred. The sulfur-fullerene bond is considerably strong and is at the origin of outward and lateral displacements of the carbon atoms, leading to the stabilization of three-membered rings on the surface (spheroidal structures) as well as to sizable nonuniform radial deformations (cylindrical configurations). The electronic spectrum of our thiol-passivated fullerenes shows strong variations in the energy difference between the highest occupied and lowest unoccupied molecular orbitals as a function of the number and distribution of adsorbed thiols, opening thus the possibility to manipulate the transport properties of these compounds by means of selective adsorption mechanisms

Polystyrene-Divinylbenzene-Based Adsorbents Reduce Endothelial Activation and Monocyte Adhesion Under Septic Conditions in a Pore Size-Dependent Manner.

Science.gov (United States)

Eichhorn, Tanja; Rauscher, Sabine; Hammer, Caroline; Gröger, Marion; Fischer, Michael B; Weber, Viktoria

2016-10-01

Endothelial activation with excessive recruitment and adhesion of immune cells plays a central role in the progression of sepsis. We established a microfluidic system to study the activation of human umbilical vein endothelial cells by conditioned medium containing plasma from lipopolysaccharide-stimulated whole blood or from septic blood and to investigate the effect of adsorption of inflammatory mediators on endothelial activation. Treatment of stimulated whole blood with polystyrene-divinylbenzene-based cytokine adsorbents (average pore sizes 15 or 30 nm) prior to passage over the endothelial layer resulted in significantly reduced endothelial cytokine and chemokine release, plasminogen activator inhibitor-1 secretion, adhesion molecule expression, and in diminished monocyte adhesion. Plasma samples from sepsis patients differed substantially in their potential to induce endothelial activation and monocyte adhesion despite their almost identical interleukin-6 and tumor necrosis factor-alpha levels. Pre-incubation of the plasma samples with a polystyrene-divinylbenzene-based adsorbent (30 nm average pore size) reduced endothelial intercellular adhesion molecule-1 expression to baseline levels, resulting in significantly diminished monocyte adhesion. Our data support the potential of porous polystyrene-divinylbenzene-based adsorbents to reduce endothelial activation under septic conditions by depletion of a broad range of inflammatory mediators.

Gas explosion in domestic buildings. The vented gas explosion[sub][/sub

Directory of Open Access Journals (Sweden)

Tadeusz Chyży

2014-08-01

Full Text Available In this paper, the basic information, related to the so-called vented gas explosion, has been presented. The vented explosion it is an explosion, during which the destruction of the weakest elements of the structure occurs. Through the resulting holes (decompressing surfaces can flow both combustion products and non-burned gas mixture. In consequence, reduction of the maximum explosion pressure[i] P[sub]red [/sub][/i] may be significant. Often, a gas explosion occurs inside residential buildings. In this case, natural vents are window and door openings.[b]Keywords[/b]: gas, explosion, combustion, explosion vents

Structure of adsorbed monolayers. The surface chemical bond

International Nuclear Information System (INIS)

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

Motion of Adsorbed Nano-Particles on Azobenzene Containing Polymer Films

Directory of Open Access Journals (Sweden)

Sarah Loebner

2016-12-01

Full Text Available We demonstrate in situ recorded motion of nano-objects adsorbed on a photosensitive polymer film. The motion is induced by a mass transport of the underlying photoresponsive polymer material occurring during irradiation with interference pattern. The polymer film contains azobenzene molecules that undergo reversible photoisomerization reaction from trans- to cis-conformation. Through a multi-scale chain of physico-chemical processes, this finally results in the macro-deformations of the film due to the changing elastic properties of polymer. The topographical deformation of the polymer surface is sensitive to a local distribution of the electrical field vector that allows for the generation of dynamic changes in the surface topography during irradiation with different light interference patterns. Polymer film deformation together with the motion of the adsorbed nano-particles are recorded using a homemade set-up combining an optical part for the generation of interference patterns and an atomic force microscope for acquiring the surface deformation. The particles undergo either translational or rotational motion. The direction of particle motion is towards the topography minima and opposite to the mass transport within the polymer film. The ability to relocate particles by photo-induced dynamic topography fluctuation offers a way for a non-contact simultaneous manipulation of a large number of adsorbed particles just in air at ambient conditions.

Theory and Monte-Carlo simulation of adsorbates on corrugated surfaces

DEFF Research Database (Denmark)

Vives, E.; Lindgård, P.-A.

1993-01-01

-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......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...

Conductance of single atoms and molecules studied with a scanning tunnelling microscope

International Nuclear Information System (INIS)

Neel, N; Kroeger, J; Limot, L; Berndt, R

2007-01-01

The conductance of single atoms and molecules is investigated with a low-temperature scanning tunnelling microscope. In a controlled and reproducible way, clean Ag(111) surfaces, individual silver atoms on Ag(111) as well as individual C 60 molecules adsorbed on Cu(100) are contacted with the tip of the microscope. Upon contact the conductance changes discontinuously in the case of the tip-surface junction while the tip-atom and tip-molecule junctions exhibit a continuous transition from the tunnelling to the contact regime

Toluene and acetaldehyde removal from air on to graphene-based adsorbents with microsized pores.

Science.gov (United States)

Kim, Ji Min; Kim, Ji Hoon; Lee, Chang Yeon; Jerng, Dong Wook; Ahn, Ho Seon

2018-02-15

Volatile organic compound (VOC) gases can cause harm to the human body with exposure over the long term even at very low concentrations (ppmv levels); thus, effective absorbents for VOC gas removal are an important issue. In this study, accordingly, graphene-based adsorbents with microsized pores were used as adsorbents to remove toluene and acetaldehyde gases at low concentrations (30ppm). Sufficient amounts of the adsorbents were prepared for use on filters and were loaded uniformly at 0.1-0.5g on a 50×50mm 2 area, to evaluate their adsorption features with low gas concentrations. The morphology and chemical composition of the adsorbents were characterized using scanning electron microscopy, N 2 adsorption-desorption isotherms, X-ray photoelectron spectroscopy, and Raman spectroscopy. Microwave irradiation and heat treatment near 800°C under KOH activation resulted in enlargement of the pristine graphene surface and its specific surface area; maximum volume capacities of 3510m 3 /g and 630m 3 /g were observed for toluene and acetaldehyde gas. The high removal efficiency for toluene (98%) versus acetaldehyde (30%) gas was attributed to π-π interactions between the pristine graphene surface and toluene molecules. Copyright © 2017 Elsevier B.V. All rights reserved.

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.

Driving force behind adsorption-induced protein unfolding: a time-resolved X-ray reflectivity study on lysozyme adsorbed at an air/water interface.

Science.gov (United States)

Yano, Yohko F; Uruga, Tomoya; Tanida, Hajime; Toyokawa, Hidenori; Terada, Yasuko; Takagaki, Masafumi; Yamada, Hironari

2009-01-06

Time-resolved X-ray reflectivity measurements for lysozyme (LSZ) adsorbed at an air/water interface were performed to study the mechanism of adsorption-induced protein unfolding. The time dependence of the density profile at the air/water interface revealed that the molecular conformation changed significantly during adsorption. Taking into account previous work using Fourier transform infrared (FTIR) spectroscopy, we propose that the LSZ molecules initially adsorbed on the air/water interface have a flat unfolded structure, forming antiparallel beta-sheets as a result of hydrophobic interactions with the gas phase. In contrast, as adsorption continues, a second layer forms in which the molecules have a very loose structure having random coils as a result of hydrophilic interactions with the hydrophilic groups that protrude from the first layer.

Functionalized molecules studied by STM: motion, switching and reactivity

International Nuclear Information System (INIS)

Grill, Leonhard

2008-01-01

Functionalized molecules represent the central issue of molecular nanotechnology. Scanning tunnelling microscopy (STM) is a powerful method to investigate such molecules, because it allows us to image them with sub-molecular resolution when adsorbed on a surface and can be used at the same time as a tool to manipulate single molecules in a controlled way. Such studies permit deep insight into the conformational, mechanical and electronic structure and thus functionalities of the molecules. In this review, recent experiments on specially designed molecules, acting as model systems for molecular nanotechnology, are reviewed. The presented studies focus on key functionalities: lateral rolling and hopping motion on a supporting surface, the switching behaviour of azobenzene derivatives by using the STM tip and the controlled reactivity of molecular side groups, which enable the formation of covalently bound molecular nanoarchitectures. (topical review)

Single-photon Coulomb explosion of methanol using broad bandwidth ultrafast EUV pulses.

Science.gov (United States)

Luzon, Itamar; Jagtap, Krishna; Livshits, Ester; Lioubashevski, Oleg; Baer, Roi; Strasser, Daniel

2017-05-31

Single-photon Coulomb explosion of methanol is instigated using the broad bandwidth pulse achieved through high-order harmonics generation. Using 3D coincidence fragment imaging of one molecule at a time, the kinetic energy release (KER) and angular distributions of the products are measured in different Coulomb explosion (CE) channels. Two-body CE channels breaking either the C-O or the C-H bonds are described as well as a proton migration channel forming H 2 O + , which is shown to exhibit higher KER. The results are compared to intense-field Coulomb explosion measurements in the literature. The interpretation of broad bandwidth single-photon CE data is discussed and supported by ab initio calculations of the predominant C-O bond breaking CE channel. We discuss the importance of these findings for achieving time resolved imaging of ultrafast dynamics.

Density functional study the interaction of oxygen molecule with defect sites of graphene

Energy Technology Data Exchange (ETDEWEB)

Qi Xuejun [State Key Laboratory of Coal Combustion, Wuhan 430074 (China); Guo Xin, E-mail: guoxin@mail.hust.edu.cn [State Key Laboratory of Coal Combustion, Wuhan 430074 (China); Zheng Chuguang [State Key Laboratory of Coal Combustion, Wuhan 430074 (China)

2012-10-15

Highlights: Black-Right-Pointing-Pointer The defect sites existed on the graphite surface create active sites and enhance the reactivity of carbonaceous material. Black-Right-Pointing-Pointer Oxygen molecule more favor chemisorbed on the graphene surface contains defect sites than the perfect surface. Black-Right-Pointing-Pointer The single active oxygen atom adsorbed on the defect surfaces, it completely insert into the surface. - Abstract: The present article reports a theoretical study of oxygen interacted with graphene surface containing defect sites on the atomic level by employing the density functional theory combined with the graphene cluster model. It was founded that oxygen molecule prefers to be chemisorbed on the graphene surface containing defect sites compared to the perfect surface. The adsorption energy of O{sub 2} on the double defect site is about 2.5 times as large as that on the perfect graphene surface. Moreover, the oxygen molecule interacts with S-W defect site gives rise to stable epoxy structure, which pulling the carbon atom outward from the original site in the direction perpendicular to the surface. If the oxygen molecule is adsorbed on the single vacancy site, two C-O bonds are formed on the graphene surface. However, when the oxygen molecule is chemisorbed on the double vacancy site, the oxygen atoms substitute the missing carbon atom's position in the carbon plane and form a hexagonal structure on the graphene network. The results indicate that single active oxygen atom approaches the defect site, it's completely adsorbed in the plane and high energy is released. In all cases, the interaction of an oxygen atom with defect surface involves an exothermic process. The defect site creates active sites on the surface of graphene and produces catalytic effects during the process of oxidation of carbonaceous materials.

Adsorption of polar organic molecules on sediments: Case-study on Callovian-Oxfordian claystone.

Science.gov (United States)

Rasamimanana, S; Lefèvre, G; Dagnelie, R V H

2017-08-01

The release and transport of anthropogenic organic matter through the geosphere is often an environmental criterion of safety. Sedimentary rocks are widely studied in this context as geological barriers for waste management. It is the case of Callovian-Oxfordian claystone (COx), for which several studies report adsorption of anthropogenic organic molecules. In this study, we evaluated and reviewed adsorption data of polar organic molecules on COx claystone. Experiments were performed on raw claystone, decarbonated and clay fractions. Adsorption isotherms were measured with adsorbates of various polarities: adipate, benzoate, ortho-phthalate, succinate, gluconate, oxalate, EDTA, citrate. A significant adsorption was observed for multidentate polycarboxylic acids as evidenced with phthalate, succinate, oxalate, gluconate, EDTA and citrate (R d  = 1.53, 3.52, 8.4, 8.8, 12.4, 54.7 L kg -1 respectively). Multiple linear regression were performed as a statistical analysis to determine the predictors from these adsorption data. A linear correlation between adsorption data (R d ) and dipole moment (μ) of adsorbates was evidenced (R 2  = 0.91). Molecules with a high dipole moment, μ(D) > 2.5, displayed a significant adsorption, R d ≫1 L kg -1 . A qualitative correlation can be easily estimated using the water/octanol partition coefficient, P ow , of adsorbates (R 2  = 0.77). In this case, two opposite trends were distinguished for polar and apolar molecules. The use of organic carbon content in sediments is relevant for predicting adsorption of apolar compounds, log (P ow )>+1. The oxides/clays contents may be relevant regarding polar molecules, log ( apparent P ow )<-1. The proposed scheme offers a general methodology for investigation of geo-barriers towards heterogeneous organic plumes. Copyright © 2017 Elsevier Ltd. All rights reserved.

A surprising way to control the charge transport in molecular electronics: the subtle impact of the coverage of self-assembled monolayers of floppy molecules adsorbed on metallic electrodes.

Science.gov (United States)

Bâldea, Ioan

2017-10-26

Inspired by earlier attempts in organic electronics aiming at controlling charge injection from metals into organic materials by manipulating the Schottky energy barrier using self-assembled monolayers (SAMs), recent experimental and theoretical work in molecular electronics showed that metal-organic interfaces can be controlled via changes in the metal work function that are induced by SAMs. In this paper we indicate a different route to achieve interface-driven control over the charge transfer/transport at the molecular scale. It is based on the fact that, in floppy molecule based SAMs, the molecular conformation can be tuned by varying the coverage of the adsorbate. We demonstrate this effect with the aid of benchmark molecules that are often used to fabricate nanojunctions and consist of two rings that can easily rotate relative to each other. We show that, by varying the coverage of the SAM, the twisting angle φ of the considered molecular species can be modified by a factor of two. Given the fact that the low bias conductance G scales as cos 2  φ, this results in a change in G of over one order of magnitude for the considered molecular species. Tuning the twisting angle by controlling the SAM coverage may be significant, e.g., for current efforts to fabricate molecular switches. Conversely, the lack of control over the local SAM coverage may be problematic for the reproducibility and interpretation of the STM (scanning tunneling microscope) measurements on repeatedly forming single molecule break junctions.

Positronium chemistry in porous adsorbents

International Nuclear Information System (INIS)

Foti, G.; Nagy, L.G.; Moravcsik, G.; Schay, G.

1981-01-01

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

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

International Nuclear Information System (INIS)

Muthurajan, H.; Sivabalan, R.; Pon Saravanan, N.; Talawar, M.B.

2009-01-01

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 (ΔH 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

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)

Influence of Adsorbed Water on the Oxygen Evolution Reaction on Oxides

DEFF Research Database (Denmark)

Siahrostami, Samira; Vojvodic, Aleksandra

2015-01-01

We study the interface between adsorbed water and stoichiometric, defect-free (110) rutile oxide surfaces of TiO2, RuO2, and IrO2 in order to understand how water influences the stabilities of the intermediates of the oxygen evolution reaction (OER). In our model the water is treated as explicitly...... molecules binding to bridging oxygens. The third chain interacts weakly and predominantly with the H2O molecules of the second layer, resembling bulk water. We find that the stability of the water layer close to the oxide surface is almost the same as the one found on flat metal surfaces, such as the Pt(111...... of RuO2 and IrO2, while it is increased by similar to 0.4 eV for TiO2....

Computer simulation of explosion crater in dams with different buried depths of explosive

Science.gov (United States)

Zhang, Zhichao; Ye, Longzhen

2018-04-01

Based on multi-material ALE method, this paper conducted a computer simulation on the explosion crater in dams with different buried depths of explosive using LS-DYNA program. The results turn out that the crater size increases with the increase of buried depth of explosive at first, but closed explosion cavity rather than a visible crater is formed when the buried depth of explosive increases to some extent. The soil in the explosion cavity is taken away by the explosion products and the soil under the explosion cavity is compressed with its density increased. The research can provide some reference for the anti-explosion design of dams in the future.

Density Functional Investigation of Graphene Doped with Amine-Based Organic Molecules

Directory of Open Access Journals (Sweden)

Yeun Hee Hwang

2015-01-01

Full Text Available To improve the electronic properties of graphene, many doping techniques have been studied. Herein, we investigate the electronic and molecular structure of doped graphene using density functional theory, and we report the effects of amine-based benzene dopants adsorbed on graphene. Density functional theory (DFT calculations were performed to determine the role of amine-based aromatic compounds in graphene doping. These organic molecules bind to graphene through long-range interactions such as π-π interactions and C-H⋯π hydrogen bonding. We compared the electronic structures of pristine graphene and doped graphene to understand the electronic structure of doped graphene at the molecular level. Also, work functions of doped graphene were obtained from electrostatic potential calculations. A decrease in the work function was observed when the amine-based organic compounds were adsorbed onto graphene. Because these systems are based on physisorption, there was no obvious band structure change at point K at the Fermi level after doping. However, the amine-based organic dopants did change the absolute Fermi energy levels. In this study, we showed that the Fermi levels of the doped graphene were affected by the HOMO energy level of the dopants and by the intermolecular charge transfer between the adsorbed molecules and graphene.

Organized single-molecule magnets: direct observation of new Mn{sub 12} derivatives on gold

Energy Technology Data Exchange (ETDEWEB)

Cornia, A.; Fabretti, A.C.; Pacchioni, M.; Zobbi, L. E-mail: lzobbi@unimo.it; Bonacchi, D.; Caneschi, A.; Gatteschi, D.; Biagi, R.; Del Pennino, U.; De Renzi, V.; Gurevich, L.; Zant, H.S.J. van der

2004-05-01

Gold adsorbates of the dodecamanganese(III,IV) single-molecule magnet (SMM) [Mn{sub 12}O{sub 12}(L){sub 16}(H{sub 2}O){sub 4}] where L=16-(acetylthio)hexadecanoate have been prepared and investigated by X-ray photoelectron spectroscopy and scanning tunneling microscopy (STM). The successful imaging of Mn{sub 12} molecules by STM represents a first step toward the magnetic addressing of individual SMMs and the development of molecule-based devices for magnetic information storage.

Iodine removal adsorbent histories, aging and regeneration

International Nuclear Information System (INIS)

Hunt, J.R.; Rankovic, L.; Lubbers, R.; Kovach, J.L.

1976-01-01

The experience of efficiency changes with life under various test conditions is described. The adsorbents were periodically removed from both standby and continuously operating systems and tested under various test methods for residual iodine adsorption efficiency. Adsorbent from several conventional ''sampler'' cartridges versus the bulk adsorbent was also tested showing deficiency in the use of cartridge type sampling. Currently required test conditions were found inadequate to follow the aging of the adsorbent because pre-equilibration of the sample acts as a regenerant and the sample is not tested in the ''as is'' condition. The most stringent test was found to be the ambient temperature, high humidity test to follow the aging of the adsorbent. Several methods were evaluated to regenerate used adsorbents; of these high temperature steaming and partial reimpregnation were found to produce adsorbents with near identical properties of freshly prepared adsorbents

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.

Exploration of sensing of nitrogen dioxide and ozone molecules using novel TiO2/Stanene heterostructures employing DFT calculations

Science.gov (United States)

Abbasi, Amirali; Sardroodi, Jaber Jahanbin

2018-06-01

Based on the density functional theory (DFT) calculations, we explored the sensing capabilities and electronic structures of TiO2/Stanene heterostructures as novel and highly efficient materials for detection of toxic NO2 and O3 molecules in the environment. Studied gas molecules were positioned at different sites and orientations towards the nanocomposite, and the adsorption process was examined based on the most stable structures. We found that both of these molecules are chemically adsorbed on the TiO2/Stanene heterostructures. The calculations of the adsorption energy indicate that the fivefold coordinated titanium sites of the TiO2/Stanene are the most stable sites for the adsorption of NO2 and O3 molecules. The side oxygen atoms of the gas molecules were found to be chemically bonded to these titanium atoms. The adsorption of gas molecules is an exothermic process, and the adsorption on the pristine nanocomposite is more favorable in energy than that on the nitrogen-doped nanocomposite. The effects of van der Waals interactions were taken into account, which indicate the adsorption energies were increased for the most sable configurations. The gas sensing response and charge transfers were analyzed in detail. The pristine nanocomposites have better sensing response than the doped ones. The spin density distribution plots indicate that the magnetization was mainly located over the adsorbed gas molecules. Mulliken charge analysis reveals that both NO2 and O3 molecules behave as charge acceptors, as evidenced by the accumulation of electronic charges on the adsorbed molecules predicted by charge density difference calculations. Our DFT results provide a theoretical basis for an innovative gas sensor system designed from a sensitive TiO2/Stanene heterostructures for efficient detection of harmful air pollutants such as NO2 and O3.

Development and characterization of activated hydrochars from orange peels as potential adsorbents for emerging organic contaminants.

Science.gov (United States)

Fernandez, M E; Ledesma, B; Román, S; Bonelli, P R; Cukierman, A L

2015-05-01

Activated hydrochars obtained from the hydrothermal carbonization of orange peels (Citrus sinensis) followed by various thermochemical processing were assessed as adsorbents for emerging contaminants in water. Thermal activation under flows of CO2 or air as well as chemical activation with phosphoric acid were applied to the hydrochars. Their characteristics were analyzed and related to their ability to uptake three pharmaceuticals (diclofenac sodium, salicylic acid and flurbiprofen) considered as emerging contaminants. The hydrothermal carbonization and subsequent activations promoted substantial chemical transformations which affected the surface properties of the activated hydrochars; they exhibited specific surface areas ranging from 300 to ∼620 m(2)/g. Morphological characterization showed the development of coral-like microspheres dominating the surface of most hydrochars. Their ability to adsorb the three pharmaceuticals selected was found largely dependent on whether the molecules were ionized or in their neutral form and on the porosity developed by the new adsorbents. Copyright © 2015 Elsevier Ltd. All rights reserved.

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

International Nuclear Information System (INIS)

Cross, Graham H; Reeves, Andrew; Brand, Stuart; Swann, Marcus J; Peel, Louise L; Freeman, Neville J; Lu, Jian R

2004-01-01

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

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

Experimental demonstration of a single-molecule electric motor.

Science.gov (United States)

Tierney, Heather L; Murphy, Colin J; Jewell, April D; Baber, Ashleigh E; Iski, Erin V; Khodaverdian, Harout Y; McGuire, Allister F; Klebanov, Nikolai; Sykes, E Charles H

2011-09-04

For molecules to be used as components in molecular machines, methods that couple individual molecules to external energy sources and that selectively excite motion in a given direction are required. Significant progress has been made in the construction of molecular motors powered by light and by chemical reactions, but electrically driven motors have not yet been built, despite several theoretical proposals for such motors. Here we report that a butyl methyl sulphide molecule adsorbed on a copper surface can be operated as a single-molecule electric motor. Electrons from a scanning tunnelling microscope are used to drive the directional motion of the molecule in a two-terminal setup. Moreover, the temperature and electron flux can be adjusted to allow each rotational event to be monitored at the molecular scale in real time. The direction and rate of the rotation are related to the chiralities of both the molecule and the tip of the microscope (which serves as the electrode), illustrating the importance of the symmetry of the metal contacts in atomic-scale electrical devices.

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.

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)

Direct observation of solid-phase adsorbate concentration profile in powdered activated carbon particle to elucidate mechanism of high adsorption capacity on super-powdered activated carbon.

Science.gov (United States)

Ando, Naoya; Matsui, Yoshihiko; Matsushita, Taku; Ohno, Koichi

2011-01-01

Decreasing the particle size of powdered activated carbon (PAC) by pulverization increases its adsorption capacities for natural organic matter (NOM) and polystyrene sulfonate (PSS, which is used as a model adsorbate). A shell adsorption mechanism in which NOM and PSS molecules do not completely penetrate the adsorbent particle and instead preferentially adsorb near the outer surface of the particle has been proposed as an explanation for this adsorption capacity increase. In this report, we present direct evidence to support the shell adsorption mechanism. PAC particles containing adsorbed PSS were sectioned with a focused ion beam, and the solid-phase PSS concentration profiles of the particle cross-sections were directly observed by means of field emission-scanning electron microscopy/energy-dispersive X-ray spectrometry (FE-SEM/EDXS). X-ray emission from sulfur, an index of PSS concentration, was higher in the shell region than in the inner region of the particles. The X-ray emission profile observed by EDXS did not agree completely with the solid-phase PSS concentration profile predicted by shell adsorption model analysis of the PSS isotherm data, but the observed and predicted profiles were not inconsistent when the analytical errors were considered. These EDXS results provide the first direct evidence that PSS is adsorbed mainly in the vicinity of the external surface of the PAC particles, and thus the results support the proposition that the increase in NOM and PSS adsorption capacity with decreasing particle size is due to the increase in external surface area on which the molecules can be adsorbed. Copyright © 2010 Elsevier Ltd. All rights reserved.

Electrochemical Properties of Alkanethiol Monolayers Adsorbed on Nanoporous Au Surfaces

International Nuclear Information System (INIS)

Chu, Yeon Yi; Seo, Bora; Kim, Jong Won

2010-01-01

We investigated the electrochemical properties of alkanethiol monolayers adsorbed on NPG surfaces by cyclic voltammetry and electrochemical impedance spectroscopy, and the results are compared to those on flat Au surfaces. The reductive desorption of alkanethiols on NPG surfaces is observed in more negative potential regions than that on flat Au surfaces due the stronger S-Au interaction on NPG surfaces. While the electron transfer through alkanethiol monolayers on flat Au surfaces occurs via a tunneling process through the monolayer films, the redox species can permeate through the monolayers on NPG surfaces to transfer the electrons to the Au surfaces. The results presented here will help to elucidate the intrinsic electrochemical properties of alkanethiol monolayers adsorbed on curved Au surfaces, particularly on the surface of AuNPs. Self-assembled monolayers (SAMs) of thiolate molecules on Au surfaces have been the subject of intensive research for the last few decades due to their unique physical and chemical properties. The well-organized surface structures of thiolate SAMs with various end-group functionalities can be further utilized for many applications in biology and nanotechnology. In addition to the practical applications, SAMs of thiolate molecules on Au surfaces also provide unique opportunities to address fundamental issues in surface chemistry such as self-organized surface structures, electron transfer behaviors, and moleculesubstrate interactions. Although there have been numerous reports on the fundamental physical and chemical properties of thiolate SAMs on Au surfaces, most of them were investigated on flat Au surfaces, typically on well-defined Au(111) surfaces

Vibrations of a molecule in an external force field.

Science.gov (United States)

Okabayashi, Norio; Peronio, Angelo; Paulsson, Magnus; Arai, Toyoko; Giessibl, Franz J

2018-05-01

The oscillation frequencies of a molecule on a surface are determined by the mass distribution in the molecule and the restoring forces that occur when the molecule bends. The restoring force originates from the atomic-scale interaction within the molecule and with the surface, which plays an essential role in the dynamics and reactivity of the molecule. In 1998, a combination of scanning tunneling microscopy with inelastic tunneling spectroscopy revealed the vibrational frequencies of single molecules adsorbed on a surface. However, the probe tip itself exerts forces on the molecule, changing its oscillation frequencies. Here, we combine atomic force microscopy with inelastic tunneling spectroscopy and measure the influence of the forces exerted by the tip on the lateral vibrational modes of a carbon monoxide molecule on a copper surface. Comparing the experimental data to a mechanical model of the vibrating molecule shows that the bonds within the molecule and with the surface are weakened by the proximity of the tip. This combination of techniques can be applied to analyze complex molecular vibrations and the mechanics of forming and loosening chemical bonds, as well as to study the mechanics of bond breaking in chemical reactions and atomic manipulation.

Adsorption property of volatile molecules on ZnO nanowires ...

Indian Academy of Sciences (India)

2018-02-02

Feb 2, 2018 ... 2Centre for Fire Explosive and Environment Safety, Defence Research and Development Organisation, Ministry ... present work, Zn site was chosen as an adsorption site for a ... Virtual NanoLab [18] software was utilized to construct the ..... In reality, there will be plenty of vapour molecules that interact over.

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.

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.

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.

Understanding vented gas explosions

Energy Technology Data Exchange (ETDEWEB)

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

1998-12-31

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.

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.

Packaging of single DNA molecules by the yeast mitochondrial protein Abf2p: reinterpretation of recent single molecule experiments.

Science.gov (United States)

Stigter, Dirk

2004-07-01

Brewer et al. (Biophys. J. 85 (2003) 2519-2524) have studied the compaction of dsDNA in a double flow cell by observing the extension of stained DNA tethered in buffer solutions with or without Abf2p. They use a Langmuir adsorption model in which one Abf2p molecule adsorbs on one site on the DNA, and the binding constant, K, is given as the ratio of the experimental rates of adsorption and desorption. This paper presents an improved interpretation. Instead of Langmuir adsorption we use the more appropriate McGhee-von Hippel (J. Mol. Biol. 86 (1974) 469-489) theory for the adsorption of large ligands to a one-dimensional lattice. We assume that each adsorbed molecule shortens the effective contour length of DNA by the foot print of Abf2p of 27 base pairs. When Abf2p adsorbs to DNA stretched in the flowing buffer solution, we account for a tension effect that decreases the adsorption rate and the binding constant by a factor of 2 to 4. The data suggest that the accessibility to Abf2p decreases significantly with increasing compaction of DNA, resulting in a lower adsorption rate and a lower binding constant. The kinetics reported by Brewer et al. (Biophys. J. 85 (2003) 2519-2524) lead to a binding constant K=3.6 x 10(6) M(-1) at the beginning, and to K=5 x 10(5) M(-1) near the end of a compaction run, more than an order of magnitude lower than the value K=2.57 x 10(7) M(-1) calculated by Brewer et al. (Biophys. J. 85 (2003) 2519-2524).

First-principle study of structural, electronic, vibrational and magnetic properties of HCN adsorbed graphene doped with Cr, Mn and Fe

International Nuclear Information System (INIS)

Shi, Li Bin; Wang, Yong Ping; Dong, Hai Kuan

2015-01-01

Graphical abstract: - Highlights: • Cr, Mn and Fe doped graphene is more active to adsorb HCN molecule than pristine graphene. • The conductivity of Fe and Mn doped graphene hardly changes after adsorption HCN molecule. • The conductivity of Cr doped graphene can be affected significantly due to HCN adsorption. • The Cr, Mn and Fe may destroy the long range order in graphene. • Phonon density of states suggests that Cr doped graphene is stable. - Abstract: The adsorption energy, electronic structure, lattice vibration and magnetic properties of Cr, Mn and Fe doped graphene with and without HCN adsorption are investigated by the first principles based on density functional theory. The physisorption and chemisorption have been identified. In the paper, Cr-NG, Mn-NG and Fe-NG denote HCN adsorption on Cr, Mn and Fe doped graphene with N atom toward the adsorption site. It is found that the adsorption energy is −1.36 eV for Fe-NG, −0.60 eV for Mn-NG and −0.86 eV for Cr-NG. The Cr-NG will convert from half-metallic behavior to semiconductor after adsorbing HCN molecule, which indicates that the conductivity changes significantly. Phonon density of states (PDOS) shows that the long range order in graphene can be destroyed by doping Fe, Mn and Cr. The imaginary frequency mode in PDOS suggests that Fe and Mn doped graphene is unstable, while Cr doped graphene is stable. The electronic properties are sensitive toward adsorbing HCN, indicating that Cr doped graphene is a promising sensor for detecting HCN molecule. This study provides a useful basis for understanding of a wide variety of physical properties on graphene

New type of amidoxime-group-containing adsorbent for the recovery of uranium from seawater. III. Recycle use of adsorbent

International Nuclear Information System (INIS)

Omichi, H.; Katakai, A.; Sugo, T.; Okamoto, J.

1986-01-01

An amidoxime-group adsorbent for recovering uranium from seawater was made by radiation-induced graft polymerization of acrylonitrile onto polymeric fiber, followed by amidoximation. Uranium adsorption of the adsorbent contacted with seawater in a column increased with the increase in flow rate, then leveled off. The relationship between uranium adsorption in a batch process and the ratio of the amount of seawater to that of adsorbent was found to be effective in evaluating adsorbent contacted with any amount of seawater. The conditioning of the adsorbent with an alkaline solution at higher temperature (∼80 0 C) after the acid desorption recovered the adsorption ability to the original level. This made it possible to apply the adsorbent to recycle use. On the other hand, the adsorbent conditioned at room temperature or that without conditioning lost adsorption ability during recycle use. The increase in water uptake was observed as one of the physical changes produced during recycle use of the alkaline-conditioned adsorbent, while the decrease in water uptake was observed with the unconditioned adsorbent. The IR spectra of the adsorbent showed a probability of reactions of amidoxime groups with acid and alkaline solutions, which can explain the change in uranium adsorption during the adsorption-desorption cycle

Study of composite adsorbent synthesis and characterization for the removal of Cs in the high-salt and high-radioactive wastewater

Energy Technology Data Exchange (ETDEWEB)

Kim, Jimin; Lee, Keun Young; Kim, Kwang Wook; Lee, Eil Hee; Chung, Dong Yong; Moon, Jei Kwon [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of); Hyun, Jae Hyuk [Chungnam National University, Daejeon (Korea, Republic of)

2017-03-15

For the removal of cesium (Cs) from high radioactive/high salt-laden liquid waste, this study synthesized a highly efficient composite adsorbent (potassium cobalt ferrocyanide (PCFC)-loaded chabazite (CHA)) and evaluated its applicability. The composite adsorbent used CHA, which could accommodate Cs as well as other molecules, as a supporting material and was synthesized by immobilizing the PCFC in the pores of CHA through stepwise impregnation/precipitation with CoCl{sub 2} and K{sub 4}Fe (CN){sub 6} solutions. When CHA, with average particle size of more than 10 μm, is used in synthesizing the composite adsorbent, the PCFC particles were immobilized in a stable form. Also, the physical stability of the composite adsorbent was improved by optimizing the washing methodology to increase the purity of the composite adsorbent during the synthesis. The composite adsorbent obtained from the optimal synthesis showed a high adsorption rate of Cs in both fresh water (salt-free condition) and seawater (high-salt condition), and had a relatively high value of distribution coefficient (larger than 10{sup 4} mL·g{sup -1}) regardless of the salt concentration. Therefore, the composite adsorbent synthesized in this study is an optimized material considering both the high selectivity of PCFC on Cs and the physical stability of CHA. It is proved that this composite adsorbent can remove rapidly Cs contained in high radioactive/high salt-laden liquid waste with high efficiency.

Molecular dynamics simulation of bubble nucleation in explosive boiling

International Nuclear Information System (INIS)

Zou Yu; Chinese Academy of Sciences, Beijing; Huai Xiulan; Liang Shiqiang

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. (authors)

Possible pore size effects on the state of tris(8-quinolinato)aluminum(III) (Alq3) adsorbed in mesoporous silicas and their temperature dependence.

Science.gov (United States)

Tagaya, Motohiro; Ogawa, Makoto

2008-12-07

The states of tris(8-quinolinato)aluminum(III) (Alq3) adsorbed in mesoporous silicas with different pore sizes (2.5, 3.1 and 5.0 nm) were investigated. Alq3 was successfully occluded into the mesoporous silicas from solution and the adsorbed amount of Alq3 per BET surface area was effectively controlled by changing the added amount Alq3 to the solution. The state of Alq3 in the mesopore varied depending on the pore size as well as the adsorbed amount of Alq3 as revealed by variation of the photoluminescence spectra. The luminescence of the adsorbed Alq3 was found to be temperature-dependent, indicating the mobility of the adsorbed Alq3 to temperature variations. The temperature-dependence also depended on the pore size. The guest-guest interactions between Alq3 molecules as well as the host-guest interactions between Alq3 and the mesopore were controlled by the pore size.

Explosive material treatment in particular the explosive compaction of powders

International Nuclear Information System (INIS)

Pruemmer, R.

1985-01-01

The constructive use of explosives in the last decades has led to new procedures in manufacturing techniques. The most important of these are explosive forming and cladding, the latter especially for the production of compound materials. The method of explosive compaction has the highest potential for further innovation. Almost theoretical densities are achievable in the green compacts as the pressure released by detonating explosives are very high. Also, the production of new conditions of materials (metastable high pressure phases) is possible. (orig.) [de

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 condensation/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.

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.

Electronic spectral properties of surfaces and adsorbates and atom-adsorbate van der Waals interactions

International Nuclear Information System (INIS)

Lovric, D.; Gumhalter, B.

1988-01-01

The relevance of van der Waals interactions in the scattering of neutral atoms from adsorbates has been recently confirmed by highly sensitive molecular-beam techniques. The theoretical descriptions of the collision dynamics which followed the experimental studies have necessitated very careful qualitative and quantitative examinations and evaluations of the properties of atom-adsorbate van der Waals interactions for specific systems. In this work we present a microscopic calculation of the strengths and reference-plane positions for van der Waals potentials relevant for scattering of He atoms from CO adsorbed on various metallic substrates. In order to take into account the specificities of the polarization properties of real metals (noble and transition metals) and of chemisorbed CO, we first calculate the spectra of the electronic excitations characteristic of the respective electronic subsystems by using various data sources available and combine them with the existing theoretical models. The reliability of the calculated spectra is then verified in each particular case by universal sum rules which may be established for the electronic excitations of surfaces and adsorbates. The substrate and adsorbate polarization properties which derive from these calculations serve as input data for the evaluation of the strengths and reference-plane positions of van der Waals potentials whose computed values are tabulated for a number of real chemisorption systems. The implications of the obtained results are discussed in regard to the atom-adsorbate scattering cross sections pertinent to molecular-beam scattering experiments

A novel superparamagnetic surface molecularly imprinted nanoparticle adopting dummy template: an efficient solid-phase extraction adsorbent for bisphenol A.

Science.gov (United States)

Lin, Zhenkun; Cheng, Wenjing; Li, Yanyan; Liu, Zhiren; Chen, Xiangping; Huang, Changjiang

2012-03-30

Leakage of the residual template molecules is one of the biggest challenges for application of molecularly imprinted polymer (MIP) in solid-phase extraction (SPE). In this study, bisphenol F (BPF) was adopted as a dummy template to prepare MIP of bisphenol A (BPA) with a superparamagnetic core-shell nanoparticle as the supporter, aiming to avoid residual template leakage and to increase the efficiency of SPE. Characterization and test of the obtained products (called mag-DMIP beads) revealed that these novel nanoparticles not only had excellent magnetic property but also displayed high selectivity to the target molecule BPA. As mag-DMIP beads were adopted as the adsorbents of solid-phase extraction for detecting BPA in real water samples, the recoveries of spiked samples ranged from 84.7% to 93.8% with the limit of detection of 2.50 pg mL(-1), revealing that mag-DMIP beads were efficient SPE adsorbents. Copyright © 2012 Elsevier B.V. All rights reserved.

Excited neutral atomic fragments in the strong-field dissociation of N2 molecules

International Nuclear Information System (INIS)

Nubbemeyer, T; Eichmann, U; Sandner, W

2009-01-01

Excited neutral N* fragments with energies between 3 eV and 15 eV have been observed from the dissociation of N 2 molecules in strong laser fields. The kinetic energy spectrum of the excited neutral atoms corresponds to Coulomb explosion processes involving N + ions. This supports the assumption that the production of excited neutral fragments stems from a process in which one of the participating ions in the Coulomb explosion captures an electron into a Rydberg state.

Electrons, Photons, and Force: Quantitative Single-Molecule Measurements from Physics to Biology

Science.gov (United States)

2011-01-01

Single-molecule measurement techniques have illuminated unprecedented details of chemical behavior, including observations of the motion of a single molecule on a surface, and even the vibration of a single bond within a molecule. Such measurements are critical to our understanding of entities ranging from single atoms to the most complex protein assemblies. We provide an overview of the strikingly diverse classes of measurements that can be used to quantify single-molecule properties, including those of single macromolecules and single molecular assemblies, and discuss the quantitative insights they provide. Examples are drawn from across the single-molecule literature, ranging from ultrahigh vacuum scanning tunneling microscopy studies of adsorbate diffusion on surfaces to fluorescence studies of protein conformational changes in solution. PMID:21338175

Krypton retention on solid adsorbents

International Nuclear Information System (INIS)

Monson, P.R. Jr.

1980-01-01

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

Adsorption and dissociation of oxygen molecules on Si(111)-(7×7) surface

International Nuclear Information System (INIS)

Niu, Chun-Yao; Wang, Jian-Tao

2013-01-01

The adsorption and dissociation of O 2 molecules on Si(111)-(7×7) surface have been studied by first-principles calculations. Our results show that all the O 2 molecular species adsorbed on Si(111)-(7×7) surface are unstable and dissociate into atomic species with a small energy barrier about 0.1 eV. The single O 2 molecule adsorption tends to form an ins×2 or a new metastable ins×2* structure on the Si adatom sites and the further coming O 2 molecules adsorb on those structures to produce an ad-ins×3 structure. The ad-ins×3 structure is indeed highly stable and kinetically limited for diving into the subsurface layer to form the ins×3-tri structure by a large barrier of 1.3 eV. Unlike the previous views, we find that all the ad-ins, ins×2, and ad-ins×3 structures show bright images, while the ins×2*, ins×3, and ins×3-tri structures show dark images. The proposed oxidation pathways and simulated scanning tunneling microscope images account well for the experimental results and resolve the long-standing confusion and issue about the adsorption and reaction of O 2 molecules on Si(111) surface

Explosive coalescence of magnetic islands and explosive particle acceleration

International Nuclear Information System (INIS)

Tajima, T.; Sakai, J.I.

1985-07-01

An explosive reconnection process associated with the nonlinear evolution of the coalescence instability is found through studies of the electromagnetic particle simulation and the magnetohydrodynamic particle simulation. The explosive coalescence is a process of magnetic collapse, in which we find the magnetic and electrostatic field energies and temperatures (ion temperature in the coalescing direction, in particular) explode toward the explosion time t 0 as (t 0 - t)/sup -8/3/, (t 0 - t) -4 , and (t 0 - t)/sup -8/3/, respectively for a canonical case. Single-peak, double-peak, and triple-peak structures of magnetic energy, temperature, and electrostatic energy, respectively, are observed on the simulation as overshoot amplitude oscillations and are theoretically explained. The heuristic model of Brunel and Tajima is extended to this explosive coalescence in order to extract the basic process. Since the explosive coalescence exhibits self-similarity, a temporal universality, we theoretically search for a self-similar solution to the two-fluid plasma equations

Cell for studying electron-adsorbed gas interactions; Cellule d'etudes des interactions electron-gaz adsorbe

Energy Technology Data Exchange (ETDEWEB)

Golowacz, H; Degras, D A [Commissariat a l' Energie Atomique, 91 - Saclay (France). Centre d' Etudes Nucleaires, Deptartement de Physique des Plasmas et de la Fusion Controlee, Service de Physique Appliquee, Service de Physique des Interractions Electroniques, Section d' Etude des Interactions Gaz-Solides

1967-07-01

The geometry and the technology of a cell used for investigations on electron-adsorbed gas interactions are described. The resonance frequencies of the surface ions which are created by the electron impact on the adsorbed gas are predicted by simplified calculations. The experimental data relative to carbon monoxide and neon are in good agreement with these predictions. (authors) [French] Les caracteristiques geometriques et technologiques generales d'une cellule d'etude des interactions entre un faisceau d'electrons et un gaz adsorbe sont donnees. Un calcul simplifie permet de prevoir les frequences de resonance des ions de surface crees par l'impact des electrons sur le gaz adsorbe. Les donnees experimentales sur l'oxyde de carbone et le neon confirment les previsions du calcul. (auteurs)

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

Science.gov (United States)

2010-01-08

... sensitive slurry and water gel explosives. Blasting caps. Blasting gelatin. Blasting powder. BTNEC [bis.... Explosive conitrates. Explosive gelatins. Explosive liquids. Explosive mixtures containing oxygen-releasing... powder. Fulminate of mercury. Fulminate of silver. Fulminating gold. Fulminating mercury. Fulminating...

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

Science.gov (United States)

2010-11-17

..., including non-cap sensitive slurry and water gel explosives. Blasting caps. Blasting gelatin. Blasting.... Explosive conitrates. Explosive gelatins. Explosive liquids. Explosive mixtures containing oxygen-releasing... powder. Fulminate of mercury. Fulminate of silver. Fulminating gold. Fulminating mercury. Fulminating...

Anisotropic Coulomb Explosion of CO Ligands in Group 6 Metal Hexacarbonyls: Cr(CO)6, Mo(CO)6, W(CO)6.

Science.gov (United States)

Tanaka, Hiroki; Nakashima, Nobuaki; Yatsuhashi, Tomoyuki

2016-09-08

Multiple ionization and subsequent Coulomb explosion have been studied for many organic molecules and their clusters; however, the metal complexes, particularly the large Coulombic interactions expected between a metal and its ligands, have not yet been explored. In this study, the angular distribution of CO(+), oxygen, and carbon ions ejected from metal hexacarbonyls (M(CO)6, M: Cr, Mo, W) having Oh symmetry by Coulomb explosion in femtosecond laser fields (>1 × 10(14) W cm(-2)) is investigated. The emissions of oxygen ions are well-explained in terms of the geometric alignment along a line inclined 45° relative to the CO-M-CO axis in a M(CO)4 plane. Unlike the explosion behavior of the oxygen ions located on the outer part of the molecule, the explosion behavior of the carbon ions was affected by the laser intensity, kinetic energy, and metal. This finding that the emission trends of carbon sandwiched between oxygen and metal atoms were the opposite of those for oxygen was explained by the obstruction by oxygen, the deformation of structure in bending coordinates, and the strong interaction with charged metal. The anisotropic Coulomb explosion of metal complexes reflecting their structural symmetry and central metal charge is a promising candidate for use in the investigation of large Coulombic interactions at the molecular level.

Dye@bio-MOF-1 Composite as a Dual-Emitting Platform for Enhanced Detection of a Wide Range of Explosive Molecules.

Science.gov (United States)

Wang, Chen; Tian, Li; Zhu, Wei; Wang, Shiqiang; Wang, Peng; Liang, Yun; Zhang, Wanlin; Zhao, Hongwei; Li, Guangtao

2017-06-14

By incorporating a cationic dye within a metal-organic framework (MOF) through an ion-exchange process, a responsive dye@bio-MOF-1 composite has been synthesized, serving as a dual-emitting platform for enhanced detection of different kinds of nitro-explosives, especially nitroalkanes, nitramines, and nitrate esters. The dye@bio-MOF-1 composite was constructed with free amines on their well-defined cavities, which is essential for the capture of explosives into their confined nanospace. It was observed that the encapsulation of explosives into the constructed dye@bio-MOF-1 composite could dramatically alter the luminescent properties of the dyes as well as the MOF skeletons owing to the size exclusivity and confinement-induced effect. For nitroaromatics, the dye@bio-MOF-1 composite exhibits turn-off responses via fluorescence quenching. Unexpectedly, the composite shows unique turn-on responses for aliphatic nitro-organics via confinement-induced enhancement, demonstrating enhanced ability to detecting different kinds of explosives selectively in aqueous solution. Furthermore, the dye@bio-MOF-1 film was facilely fabricated, making the chemical sensing more convenient and easier to realize the discrimination of the targeted explosives. The dual tunable responses indicate that dye@bio-MOF-1 composites are favorable materials for molecular sensing. On the basis of the host-guest properties of the constructed dye@bio-MOF-1 composite, our work can be further extended to sensing specific analytes with remarkable turn-on sensing properties, in particular those difficult to recognize with conventional methods.

Bioavailability of Carbon Nanomaterial-Adsorbed Polycyclic Aromatic Hydrocarbons to Pimphales promelas: Influence of Adsorbate Molecular Size and Configuration.

Science.gov (United States)

Linard, Erica N; Apul, Onur G; Karanfil, Tanju; van den Hurk, Peter; Klaine, Stephen J

2017-08-15

Despite carbon nanomaterials' (CNMs) potential to alter the bioavailability of adsorbed contaminants, information characterizing the relationship between adsorption behavior and bioavailability of CNM-adsorbed contaminants is still limited. To investigate the influence of CNM morphology and organic contaminant (OC) physicochemical properties on this relationship, adsorption isotherms were generated for a suite of polycyclic aromatic hydrocarbons (PAHs) on multiwalled carbon nanotubes (MWCNTs) and exfoliated graphene (GN) in conjunction with determining the bioavailability of the adsorbed PAHs to Pimphales promelas using bile analysis via fluorescence spectroscopy. Although it appeared that GN adsorbed PAHs indiscriminately compared to MWCNTs, the subsequent bioavailability of GN-adsorbed PAHs was more sensitive to PAH morphology than MWCNTs. GN was effective at reducing bioavailability of linear PAHs by ∼70%, but had little impact on angular PAHs. MWCNTs were sensitive to molecular size, where bioavailability of two-ringed naphthalene was reduced by ∼80%, while bioavailability of the larger PAHs was reduced by less than 50%. Furthermore, the reduction in bioavailability of CNM-adsorbed PAHs was negatively correlated with the amount of CNM surface area covered by the adsorbed-PAHs. This study shows that the variability in bioavailability of CNM-adsorbed PAHs is largely driven by PAH size, configuration and surface area coverage.

Forensic analysis of high explosives residues in post-blast water samples employing solid phase extraction for analyte pro-concentration

International Nuclear Information System (INIS)

Umi Kalsom Ahmad; Rajendran, Sumathy; Ling, Lee Woan

2008-01-01

Nitro aromatic, nitramine and nitrate ester compounds are a major group of high order explosive or better known as military explosives. Octahydro-1,3,5,7-tetrazocine (HMX), 1,3,5-hexahydro-1,3,5-trinitro triazine (RDX), 2,4,6-trinitro-toluene (TNT), pentaerythritol tetranitrate (PETN) and 2,4-dinitrotoluene (2,4-DNT) are secondary high explosives classified as most commonly used explosives components. There is an increasing demand for pre-concentration of these compounds in water samples as the sensitivity achieved by instrumental analytical methods for these high explosives residues are the main drawback in the application at trace levels for forensic analysis. Hence, a simple cartridge solid phase extraction (SPE) procedure was optimized as the off-line extraction and pre-concentration method to enhance the detection limit of high explosive residues using micellar electrokinetic chromatography (MEKC) and gas chromatography with electron-capture detection (GC-ECD) methods. The SPE cartridges utilized LiChrolut EN as the SPE adsorbent. By emplying pre-concentration using SPE, the detection limits of the target analytes in water sample were lowered by more than 1000 times with good percentage recovery (>87%) for MEKC method and lowered by 120 times with more than 2 % percentage recovery for GC-ECD methods. In order to test the feasibility of the developed method to real cases, post-blast water samples were analyzed. The post-blast water samples which were collected from Baling Bom training range, Ulu Kinta, Perak contained RDX and PETN in the range of 0.05 - 0.17 ppm and 0.0124 - 0.0390 ppm respectively. (author)

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

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...

3D Oxidized Graphene Frameworks: An Efficient Adsorbent for Methylene Blue

Science.gov (United States)

Pandey, Abhishek; Deb, Madhurima; Tiwari, Shreya; Pawar, Pranav Bhagwan; Saxena, Sumit; Shukla, Shobha

2018-04-01

Extraordinary properties of graphene and its derivatives have found application in varied areas such as energy, electronics, optical devices and sensors, to name a few. Large surface area along with specialized functional groups make these materials attractive for removal of dye molecules in solution via adsorption. Industrial effluents contain large amounts of toxic chemicals resulting in pollution of water bodies, which pose environmental hazards in general. Here we report application of 3D oxidized graphene frameworks in the efficient removal of cationic dye molecules such as methylene blue via adsorption. Systematic parametric studies investigating the effect of the initial dye concentration, pH and contact time have been performed. Spectroscopic analysis of the filtrate suggests that tortuous paths in 3D oxidized graphene frameworks result in efficient removal of dye molecules due to enhanced interaction. The hydroxyl groups retained in these 3D oxidized graphene frameworks facilitate adsorption of the dye molecules while passing through the adsorbent. pH studies suggest that maximum removal efficiency for methylene blue was achieved at pH value of 9. The results suggest that these 3D oxidized graphene frameworks can be used for purification of large volumes of contaminated water from cationic dyes in waste water treatment plants.

Potential Energy Surface of NO on Pt(997: Adsorbed States and Surface Diffusion

Directory of Open Access Journals (Sweden)

N. Tsukahara

2012-01-01

Full Text Available The potential energy surface (PES of NO on Pt(997 has been elucidated: the adsorption states and diffusion processes of NO on Pt(997 at low coverage were investigated by using infrared reflection absorption spectroscopy (IRAS and scanning tunneling microscopy (STM. When NO molecules adsorb on a surface at a low temperature (11 K, each molecule transiently migrates on the surface from the first impact point to a possible adsorption site. We found that there are four stable adsorption sites for NO on Pt(997: a bridge site of the upper step, an fcc- (or hcp- hollow site of the terrace, an on-top site of the terrace, and an fcc-hollow site of the lower step. At higher temperatures above 45 K, NO molecules start to migrate thermally to more stable adsorption sites on a terrace, and they are finally trapped at the bridge sites of the step, which are the most stable among the four sites.

Single NdPc2 molecules on surfaces. Adsorption, interaction, and molecular magnetism

International Nuclear Information System (INIS)

Fahrendorf, Sarah

2013-01-01

They have huge potential for application in molecular-spin-transistors, molecular-spinvalves, and molecular quantum computing. SMMs are characterized by high spin ground states with zero-field splitting leading to high relaxation barriers and long relaxation times. A relevant class of molecules are the lanthanide double-decker phthalocyanines (LaPc 2 ) with only one metal atom sandwiched between two organic phthalocyanine (Pc) ligands. For envisaged spintronic applications it is important to understand the interaction between the molecules and the substrate and its influence on the electronic and magnetic properties. The subject of this thesis is the investigation of the adsorbed neodymium double-decker phthalocyanine (NdPc 2 ) by means of low temperature scanning tunneling microscopy and spectroscopy (STM and STS). The molecules are deposited by sublimation onto different substrates. It is observed that a large fraction of the double-decker molecules decomposes during deposition. The decomposition probability strongly depends on the chosen substrate. Therefore it is concluded that the substrate modifies the electronic structure of the molecule leading to a stabilization or destabilization of the molecular entity. Charge transfer from the surface to the molecule is identified as a potential stabilizing mechanism. The electronic and magnetic properties are investigated in detail for adsorbed NdPc 2 molecules on Cu(100). The results of the experimental study are compared to state-of-the-art density functional theory calculations performed by our colleagues from the Peter Gruenberg Institute (PGI-1) at the Forschungszentrum Juelich. Interestingly, the lower Pc ring of the molecule hybridizes intensely with the substrate leading to strong chemisorption of the molecule, while the upper Pc ring keeps its molecular type electronic states, which can be energetically shifted by an external electric field. Importantly, it is possible to get direct access to the spin

The adsorber loop concept for the contact between seawater and adsorber granulate

International Nuclear Information System (INIS)

Koske, P.H.; Ohlrogge, K.

1984-01-01

The present paper deals with the so-called ''adsorber loop concept'' in which the adsorber granulate is carried along with the seawater to be processed in a loop-like configuration and is separated again from the depleted water before this is leaving the adsorption unit. This concept enables high seawater velocities thus reducing the required bed area. Theoretical considerations are presented together with experimental results from field tests. (orig.) [de

A Novel Nanohybrid Nanofibrous Adsorbent for Water Purification from Dye Pollutants

Directory of Open Access Journals (Sweden)

Shahin Homaeigohar

2016-10-01

Full Text Available In this study, we devised a novel nanofibrous adsorbent made of polyethersulfone (PES for removal of methylene blue (MB dye pollutant from water. The polymer shows a low isoelectric point thus at elevated pHs and, being nanofibrous, can offer a huge highly hydroxylated surface area for adsorption of cationic MB molecules. As an extra challenge, to augment the adsorbent’s properties in terms of adsorption capacity in neutral and acidic conditions and thermal stability, vanadium pentoxide (V2O5 nanoparticles were added to the nanofibers. Adsorption data were analyzed according to the Freundlich adsorption model. The thermodynamic parameters verified that only at basic pH is the adsorption spontaneous and in general the process is entropy-driven and endothermic. The kinetics of the adsorption process was evaluated by the pseudo-first- and pseudo-second-order models. The latter model exhibited the highest correlation with data. In sum, the adsorbent showed a promising potential for dye removal from industrial dyeing wastewater systems, especially when envisaging their alkaline and hot conditions.

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

International Nuclear Information System (INIS)

Motojima, K.; Kawamura, F.

1984-01-01

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

Chemical wiring and soldering toward all-molecule electronic circuitry.

Science.gov (United States)

Okawa, Yuji; Mandal, Swapan K; Hu, Chunping; Tateyama, Yoshitaka; Goedecker, Stefan; Tsukamoto, Shigeru; Hasegawa, Tsuyoshi; Gimzewski, James K; Aono, Masakazu

2011-06-01

Key to single-molecule electronics is connecting functional molecules to each other using conductive nanowires. This involves two issues: how to create conductive nanowires at designated positions, and how to ensure chemical bonding between the nanowires and functional molecules. Here, we present a novel method that solves both issues. Relevant functional molecules are placed on a self-assembled monolayer of diacetylene compound. A probe tip of a scanning tunneling microscope is then positioned on the molecular row of the diacetylene compound to which the functional molecule is adsorbed, and a conductive polydiacetylene nanowire is fabricated by initiating chain polymerization by stimulation with the tip. Since the front edge of chain polymerization necessarily has a reactive chemical species, the created polymer nanowire forms chemical bonding with an encountered molecular element. We name this spontaneous reaction "chemical soldering". First-principles theoretical calculations are used to investigate the structures and electronic properties of the connection. We demonstrate that two conductive polymer nanowires are connected to a single phthalocyanine molecule. A resonant tunneling diode formed by this method is discussed. © 2011 American Chemical Society

Liquid explosives

CERN Document Server

Liu, Jiping

2015-01-01

The book drawing on the author's nearly half a century of energetic materials research experience intends to systematically review the global researches on liquid explosives. The book focuses on the study of the conception, explosion mechanism, properties and preparation of liquid explosives. It provides a combination of theoretical knowledge and practical examples in a reader-friendly style. The book is likely to be interest of university researchers and graduate students in the fields of energetic materials, blasting engineering and mining.

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

International Nuclear Information System (INIS)

Tsouris, Costas; Mayes, Richard T.; Janke, Christopher James; Dai, Sheng; Das, S.; Liao, W.P.; Kuo, Li-Jung; Wood, Jordana; Gill, Gary; Byers, Maggie Flicker; Schneider, Eric

2015-01-01

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

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

First principles study of the adsorption of a NO molecule on N-doped anatase nanoparticles

International Nuclear Information System (INIS)

Liu Juan; Liu Qin; Fang Pengfei; Pan Chunxu; Xiao Wei

2012-01-01

The adsorption of a NO molecule on 72 atom N-doped TiO 2 nanoparticles has been studied by first principles calculations. Two types of adsorption are considered in the calculations. In one type of the adsorption, the NO molecule forms one bond with the particle, while in the other type of adsorption, the NO molecule forms two bonds with the particle. The second type of adsorption is more energetic favorable. The adsorption energies, bond lengths, density of the states (DOSs), and the difference of the charge density are calculated to investigate the adsorption. In the adsorption process, the unpaired electron of the NO molecule transfers to the empty state of the particle, making the Fermi levels lower. As a result, the electrons of the N-doped system occupy lower energy states, making the system energy lower than that of the undoped particle. Since the adsorption of a NO molecule on N-doped nanoparticles is stronger than that on undoped particles, N-doped particles can adsorb more NO molecules on their surfaces than the undoped particles do. Meanwhile, there are more adsorption sites on the N-doped particles, on which the adsorption energies are much higher than that of the undoped particle, some of them are even higher than the highest adsorption energy of the undoped particle. It suggests that N-doped particles are more active and they can adsorb more small toxic gas molecules in the air. So, the doping method can be used to remove NO molecules for the air pollution control through the surface adsorption strategy.

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

Science.gov (United States)

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

2016-01-01

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 explosion on the one hand and the steaming on the other hand, to identify their particular influences on enzymatic digestibility. The effect of the explosive decompression in the steam explosion pretreatment of spruce wood chips on their enzymatic cellulose digestibility was studied systematically. The explosion had a high influence on digestibility, improving it by up to 90 % compared to a steam pretreatment without explosion. Two factors were identified to be essentially responsible for the effect of the explosion on enzymatic digestibility: pretreatment severity and pressure difference of the explosion. A higher pretreatment severity can soften up and weaken the lignocellulose structure more, so that the explosion can better break up the biomass and decrease its particle size, which enhances its digestibility. In particular, increasing the pressure difference of the explosion leads to more defibration, a smaller particle size and a better digestibility. Though differences were found in the micro- and nanostructure of exploded and non-exploded biomass, the only influence of the explosion on digestibility was found to be the macroscopic particle size reduction. Steam explosion treatments with a high severity and a high pressure difference of the explosion lead to a comparatively high cellulose digestibility of the-typically very recalcitrant-softwood biomass. This is the first study to show that explosion can enhance the enzymatic digestibility of lignocellulosic biomass. If the

High-resolution ellipsometric study of an n-alkane film, dotriacontane, adsorbed on a SiO2 surface

DEFF Research Database (Denmark)

Volkmann, U.G.; Pino, M.; Altamirano, L.A.

2002-01-01

-crystal substrates. Our results suggest a model of a solid dotriacontane film that has a phase closest to the SiO2 surface in which the long-axis of the molecules is oriented parallel to the interface. Above this "parallel film" phase, a solid monolayer adsorbs in which the molecules are oriented perpendicular...... at higher coverages. In addition, we have performed high-resolution ellipsometry and stray-light measurements on dotriacontane films deposited from solution onto highly oriented pyrolytic graphite substrates. After film deposition, these substrates proved to be less stable in air than SiO2....

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.

Manipulation of polyatomic molecules with the scanning tunnelling microscope at room temperature: chlorobenzene adsorption and desorption from Si(111)-(7 x 7)

International Nuclear Information System (INIS)

Sloan, P A; Palmer, R E

2006-01-01

We report the imaging of chlorobenzene molecules chemisorbed on the Si(111)-(7 x 7) surface at room temperature with the scanning tunnelling microscope, and the desorption of the molecules by the tunnelling current. Detailed voltage-dependent imaging (at positive bias) allows the elucidation of the number and orientation of all the adsorbate configurations in the 7 x 7 unit cell. At negative bias the adsorbate was observed to affect the imaging properties of neighbouring half unit cells. The threshold voltage required for desorption of the chlorobenzene molecules was invariant to small changes in the tip-state, the adsorption site (corner adatom, middle adatom, faulted or unfaulted half of the unit cell) and the kind of doping of the substrate (n or p type)

Volatile organic compounds adsorption using different types of adsorbent

Directory of Open Access Journals (Sweden)

Pimanmes Chanayotha

2014-09-01

Full Text Available Adsorbents were synthesized from coconut shell, coal and coke by pyrolysis followed by chemical activation process. These synthesized materials were used as adsorbents in adsorption test to determine the amount of volatile organic compounds (VOCs namely, 2-Hydroxyethyl methacrylate (HEMA, Octamethylcyclotetrasiloxane and Alkanes standard solution (C8-C20. The adsorption capacities of both synthesized adsorbents and commercial grade adsorbents (Carbotrap™ B and Carbotrap™ C were also compared. It was found that adsorbent A402, which was produced from coconut shell, activated with 40% (wt. potassium hydroxide and at activating temperature of 800°C for 1 hr, could adsorb higher amount of both HEMA and Octamethylcyclotetrasiloxane than other synthesized adsorbents. The maximum adsorption capacity of adsorbent A402 in adsorbing HEMA and Octamethylcyclotetrasiloxane were 77.87% and 50.82% respectively. These adsorption capabilities were 79.73% and 70.07% of the adsorption capacity of the commercial adsorbent Carbotrap™ B respectively. All three types of the synthesized adsorbent (A402, C302, C402 showed the capability to adsorb alkanes standard solution through the range of C8-C20 . However, their adsorption capacities were high in a specific range of C10-C11. The result from the isotherm plot was indicated that surface adsorption of synthesized adsorbent was isotherm type I while the surface adsorption of commercial adsorbent was isotherm type III.

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. © 2015 Wiley Periodicals, Inc.

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

KAUST Repository

Chakraborty, Anutosh; Saha, Bidyut Baran; Ng, Kim Choon; Koyama, Shigeru; Srinivasan, Kandadai

2009-01-01

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

Multiple ionization dynamics of molecules in intense laser fields

International Nuclear Information System (INIS)

Ichimura, Atsushi; Ohyama-Yamaguchi, Tomoko

2005-01-01

A classical field-ionization model is developed for sequential multiple ionization of diatomic and linear triatomic molecules exposed to intense (∼ 10 15 W/cm 2 ) laser fields. The distance R ion of Coulomb explosion is calculated for a combination of fragment charges, by considering nonadiabatic excitation followed by field ionization associated with the inner and outer saddle points. For diatomic molecules (N 2 , NO, and I 2 ), the model explains behaviors observed in experiments, as R ion (21→31) ion (21→22) between competing charge-asymmetric and symmetric channels, and even-odd fluctuation along a principal pathway. For a triatomic molecule CO 2 , a comparison of the model with an experiment suggests that charge-symmetric (or nearly symmetric) channels are dominantly populated. (author)

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....

Plasma regeneration of mineral adsorbents for the precipitation of formaldehyde from exhaust gases of biogas engines; Plasmaregeneration mineralischer Adsorbentien zur Formaldehydabscheidung aus Abgasen von Biogas-Motoren

Energy Technology Data Exchange (ETDEWEB)

Mueller, Siegfried; Saulich, Katja [Leibniz-Institut fuer Plasmaforschung und Technologie, Greifswald (Germany); Schomburg, Joachim [DURTEC, Neubrandenburg (Germany)

2013-10-01

Formaldehyde.is a harmful ambient air pollutant which can be produced by incomplete combustion processes, e.g. in power plants or combustion engines. Adsorbents are widely applied in the area of cleaning as well as enrichment of gas components. In this study, we designed a bench-scale experiment to investigate a gas pollution treatment technique, which integrated the adsorption process and the plasma treatment for formaldehyde 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 CO{sub 2}, CO and hydrocarbons. For the further optimization of the method the influence of the power and the pulse break ratio of sustaining voltage were tested. Further the decomposition performance on adsorbed formaldehyde molecules was studied depending on space-time, a 10% oxygen fraction of the carrier gas, and the influence of temperature. It was shown that with the chosen plasma method the absorber material could be loaded repeatedly and subsequently regenerated at a low input discharge power. (orig.)

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

Science.gov (United States)

2011-10-19

... slurry and water gel explosives. Blasting caps. Blasting gelatin. Blasting powder. BTNEC [bis.... Esters of nitro-substituted alcohols. Ethyl-tetryl. Explosive conitrates. Explosive gelatins. Explosive... silver. Fulminating gold. Fulminating mercury. Fulminating platinum. Fulminating silver. G Gelatinized...

On determination of the dynamics of hydrocarbon molecules on catalyst's surfaces by means of neutron scattering

International Nuclear Information System (INIS)

Stockmeyer, R.

1976-01-01

The intensity distribution of slow neutrons scattered by adsorbed hydrocarbon molecules contains information on the dynamics of the molecules. In this paper the scattering law for incoherently scattering molecules is derived taking into account the very different mobility perpendicular and parallel to the surface. In contrast to the well known scattering law of threedimensionally diffusing particles the scattering law for twodimensional diffusion diverges logarithmically at zero energy transfer. Conclusions relevant to the interpretation of neutron scattering data are discussed. (orig.) [de

Spin- and energy-dependent tunneling through a single molecule with intramolecular spatial resolution.

Science.gov (United States)

Brede, Jens; Atodiresei, Nicolae; Kuck, Stefan; Lazić, Predrag; Caciuc, Vasile; Morikawa, Yoshitada; Hoffmann, Germar; Blügel, Stefan; Wiesendanger, Roland

2010-07-23

We investigate the spin- and energy-dependent tunneling through a single organic molecule (CoPc) adsorbed on a ferromagnetic Fe thin film, spatially resolved by low-temperature spin-polarized scanning tunneling microscopy. Interestingly, the metal ion as well as the organic ligand show a significant spin dependence of tunneling current flow. State-of-the-art ab initio calculations including also van der Waals interactions reveal a strong hybridization of molecular orbitals and substrate 3d states. The molecule is anionic due to a transfer of one electron, resulting in a nonmagnetic (S=0) state. Nevertheless, tunneling through the molecule exhibits a pronounced spin dependence due to spin-split molecule-surface hybrid states.

Nanospectroscopy of thiacyanine dye molecules adsorbed on silver nanoparticle clusters

Science.gov (United States)

Ralević, Uroš; Isić, Goran; Anicijević, Dragana Vasić; Laban, Bojana; Bogdanović, Una; Lazović, Vladimir M.; Vodnik, Vesna; Gajić, Radoš

2018-03-01

The adsorption of thiacyanine dye molecules on citrate-stabilized silver nanoparticle clusters drop-cast onto freshly cleaved mica or highly oriented pyrolytic graphite surfaces is examined using colocalized surface-enhanced Raman spectroscopy and atomic force microscopy. The incidence of dye Raman signatures in photoluminescence hotspots identified around nanoparticle clusters is considered for both citrate- and borate-capped silver nanoparticles and found to be substantially lower in the former case, suggesting that the citrate anions impede the efficient dye adsorption. Rigorous numerical simulations of light scattering on random nanoparticle clusters are used for estimating the electromagnetic enhancement and elucidating the hotspot formation mechanism. The majority of the enhanced Raman signal, estimated to be more than 90%, is found to originate from the nanogaps between adjacent nanoparticles in the cluster, regardless of the cluster size and geometry.

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

Science.gov (United States)

2012-09-20

... sensitive slurry and water gel explosives. Blasting caps. Blasting gelatin. Blasting powder. BTNEC [bis.... Esters of nitro-substituted alcohols. Ethyl-tetryl. Explosive conitrates. Explosive gelatins. Explosive.... Fulminate of silver. Fulminating gold. Fulminating mercury. Fulminating platinum. Fulminating silver. G...

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

International Nuclear Information System (INIS)

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

2012-01-01

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. (paper)

Intramolecular charge separation in spirobifluorene-based donor–acceptor compounds adsorbed on Au and indium tin oxide electrodes

International Nuclear Information System (INIS)

Heredia, Daniel; Otero, Luis; Gervaldo, Miguel; Fungo, Fernando; Dittrich, Thomas; Lin, Chih-Yen; Chi, Liang-Chen; Fang, Fu-Chuan; Wong, Ken-Tsung

2013-01-01

Surface photovoltage (SPV) measurements were performed with a Kelvin-probe in spirobifluorene-based donor (diphenylamine)–acceptor (dicyano or cyanoacrylic acid moieties) compounds adsorbed from highly diluted solutions onto Au and indium tin oxide electrode surfaces. Strong intramolecular charge separation (negative SPV signals up to more than 0.1 V) due to directed molecule adsorption was observed only for spirobifluorene donor–acceptor compounds with carboxylic acid moiety. SPV signals and onset energies of electronic transitions depended on ambience conditions. - Highlights: ► Fluorene donor–acceptor derivatives were adsorbed at Au and indium tin oxide. ► Surface photovoltage measurements were performed with a Kelvin-probe. ► Strong intra-molecular charge separation was observed. ► SPV signals depended on ambience conditions

SERS and in situ SERS spectroscopy of riboflavin adsorbed on silver, gold and copper substrates. Elucidation of variability of surface orientation based on both experimental and theoretical approach

Science.gov (United States)

Dendisová-Vyškovská, Marcela; Kokaislová, Alžběta; Ončák, Milan; Matějka, Pavel

2013-04-01

Surface-enhanced Raman scattering and in situ surface-enhanced Raman scattering spectra have been collected to study influences of (i) used metal and (ii) applied electrode potential on orientation of adsorbed riboflavin molecules. Special in situ SERS spectroelectrochemical cell was used to obtain in situ SERS spectra of riboflavin adsorbed on silver, gold and copper nanostructured surfaces. Varying electrode potential was applied in discrete steps forming a cycle from positive values to negative and backward. Observed spectral features in in situ SERS spectra, measured at alternate potentials, have been changing very significantly and the spectra have been compared with SERS spectra of riboflavin measured ex situ. Raman spectra of single riboflavin molecule in the vicinity to metal (Ag, Au and Cu) clusters have been calculated for different mutual positions. The results demonstrate significant changes of bands intensities which can be correlated with experimental spectra measured at different potentials. Thus, the orientation of riboflavin molecules adsorbed on metal surfaces can be elucidated. It is influenced definitely by the value of applied potential. Furthermore, the riboflavin adsorption orientation on the surface depends on the used metal. Adsorption geometries on the copper substrates are more diverse in comparison with the orientations on silver and gold substrates.

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.

Single NdPc{sub 2} molecules on surfaces. Adsorption, interaction, and molecular magnetism

Energy Technology Data Exchange (ETDEWEB)

Fahrendorf, Sarah

2013-01-24

They have huge potential for application in molecular-spin-transistors, molecular-spinvalves, and molecular quantum computing. SMMs are characterized by high spin ground states with zero-field splitting leading to high relaxation barriers and long relaxation times. A relevant class of molecules are the lanthanide double-decker phthalocyanines (LaPc{sub 2}) with only one metal atom sandwiched between two organic phthalocyanine (Pc) ligands. For envisaged spintronic applications it is important to understand the interaction between the molecules and the substrate and its influence on the electronic and magnetic properties. The subject of this thesis is the investigation of the adsorbed neodymium double-decker phthalocyanine (NdPc{sub 2}) by means of low temperature scanning tunneling microscopy and spectroscopy (STM and STS). The molecules are deposited by sublimation onto different substrates. It is observed that a large fraction of the double-decker molecules decomposes during deposition. The decomposition probability strongly depends on the chosen substrate. Therefore it is concluded that the substrate modifies the electronic structure of the molecule leading to a stabilization or destabilization of the molecular entity. Charge transfer from the surface to the molecule is identified as a potential stabilizing mechanism. The electronic and magnetic properties are investigated in detail for adsorbed NdPc{sub 2} molecules on Cu(100). The results of the experimental study are compared to state-of-the-art density functional theory calculations performed by our colleagues from the Peter Gruenberg Institute (PGI-1) at the Forschungszentrum Juelich. Interestingly, the lower Pc ring of the molecule hybridizes intensely with the substrate leading to strong chemisorption of the molecule, while the upper Pc ring keeps its molecular type electronic states, which can be energetically shifted by an external electric field. Importantly, it is possible to get direct access to the

Method for modifying trigger level for adsorber regeneration

Science.gov (United States)

Ruth, Michael J.; Cunningham, Michael J.

2010-05-25

A method for modifying a NO.sub.x adsorber regeneration triggering variable. Engine operating conditions are monitored until the regeneration triggering variable is met. The adsorber is regenerated and the adsorbtion efficiency of the adsorber is subsequently determined. The regeneration triggering variable is modified to correspond with the decline in adsorber efficiency. The adsorber efficiency may be determined using an empirically predetermined set of values or by using a pair of oxygen sensors to determine the oxygen response delay across the sensors.

X-ray emission spectroscopy applied to glycine adsorbed on Cu(110): An atom and symmetry projected view

Energy Technology Data Exchange (ETDEWEB)

Hasselstroem, J.; Karis, O.; Weinelt, M. [Uppsala Univ. (Sweden)] [and others

1997-04-01

When a molecule is adsorbed on a metal surface by chemical bonding new electronic states are formed. For noble and transition metals these adsorption-induced states overlap with the much more intense metal d-valence band, making them difficult to probe by for instance direct photoemission. However, it has recently been shown that X-ray emission spectroscopy (XES) can be applied to adsorbate systems. Since the intermediate state involves a core hole, this technique has the power to project out the partial density of states around each atomic site. Both the excitation and deexcitation processes are in general governed by the dipole selection rules. For oriented system, it is hence possible to obtain a complete separation into 2p{sub x}, 2p{sub y} and 2p{sub z} contributions using angular resolved measurements. The authors have applied XES together with other core level spectroscopies to glycine adsorption on Cu(110). Glycine (NH{sub 2}CH{sub 2}COOH) is the smallest amino acid and very suitable to study by core level spectroscopy since it has several functional groups, all well separated in energy by chemical shifts. Its properties are futhermore of biological interest. In summary, the authors have shown that it is possible to apply XES to more complicated molecular adsorbates. The assignment of different electronic states is however not as straight forward as for simple diatomic molecules. For a complete understanding of the redistribution and formation of new electronic states associated with the surface chemical bond, experimental data must be compared to theoretical calculations.

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.

Novel Fiber-Based Adsorbent Technology; FINAL

International Nuclear Information System (INIS)

Nixon, P.G.; Tsukamoto, T.; Brose, D.J.

2001-01-01

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

Underground nuclear explosions

International Nuclear Information System (INIS)

Higgins, Gary H.

1970-01-01

In the Third Plowshare Symposium, held in 1964, data from a number of nuclear explosions were presented. At that time the basic elements of the nuclear explosion appeared to be well understood and relationships for predicting the gross nuclear effects were presented. Since that time, additional work has been done and many of the concepts have been extended. For example, nuclear explosions have been conducted at greater depths and with much greater yields. The physical and chemical properties of the material in which the explosions occur have been more accurately measured and related to explosion effects. Interpretation of the new information seems to indicate that the earlier relationships are valid over the ranges of energy and depths for which data is available but that effects relating to cavity and chimney sizes or fracturing had been overestimated at great depths of burst and higher yields. (author)

Underground nuclear explosions

Energy Technology Data Exchange (ETDEWEB)

Higgins, Gary H [Lawrence Radiation Laboratory, University of California, Livermore, CA (United States)

1970-05-01

In the Third Plowshare Symposium, held in 1964, data from a number of nuclear explosions were presented. At that time the basic elements of the nuclear explosion appeared to be well understood and relationships for predicting the gross nuclear effects were presented. Since that time, additional work has been done and many of the concepts have been extended. For example, nuclear explosions have been conducted at greater depths and with much greater yields. The physical and chemical properties of the material in which the explosions occur have been more accurately measured and related to explosion effects. Interpretation of the new information seems to indicate that the earlier relationships are valid over the ranges of energy and depths for which data is available but that effects relating to cavity and chimney sizes or fracturing had been overestimated at great depths of burst and higher yields. (author)

WGS-Adsorbent Reaction Studies at Laboratory Scale

International Nuclear Information System (INIS)

Marano, M.; Torreiro, Y.

2014-01-01

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

First-principles study of SF_6 decomposed gas adsorbed on Au-decorated graphene

International Nuclear Information System (INIS)

Zhang, Xiaoxing; Yu, Lei; Gui, Yingang; Hu, Weihua

2016-01-01

Graphical abstract: - Highlights: • We theoretically investigated the decomposed gaseous components of sulfur hexafluoride (SF_6), namely, H_2S, SO_2, SOF_2, and SO_2F_2, adsorbed on pristine and Au-embedded graphene based on DFT-D, in which the van der Waals effect is considered. • H_2S, SO_2, SOF_2, and SO_2F_2 are chemisorption on Au-doped graphene, appreciably stronger than physisorption on pristine graphene in which the van der Waals dominates. • Only H_2S exhibits n-type doping to Au-graphene, whereas the rest gases exhibit p-type doping. The n-type and p-type sensing behaviors that Au-doped graphene displays to different gases play a crucial role in selective sensing application. • Magnetic moments fluctuate substantially in the original Au-graphene when H_2S and SO_2 are adsorbed. While the adsorption effects of SOF_2 and SO_2F_2 generate magnetism quenching. The different changes of magnetic moments in every adsorption system provide another approach to selective detection. • The charge transfer mechanism is deeply discussed in this paper. - Abstract: We theoretically investigated the decomposed gaseous components of sulfur hexafluoride (SF_6), namely, H_2S, SO_2, SOF_2, and SO_2F_2, 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. SOF_2 and SO_2F_2 exhibit a strong chemisorption interaction with Au-graphene, while H_2S and SO_2 exhibit quasi-molecular binding

Stellar explosion

International Nuclear Information System (INIS)

Suraud, E.

1987-01-01

What is the energy source and which physical processes are powerful enough to generate this explosion which scatters the star. The knowledge progress of very dense matter allows the scenario reconstitution. An instability in the star core which is developing during milliseconds is the cause of this explosion [fr

Steam explosion studies review

International Nuclear Information System (INIS)

Hwang, Moon Kyu; Kim, Hee Dong

1999-03-01

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

Volumetric interpretation of protein adsorption: interfacial packing of protein adsorbed to hydrophobic surfaces from surface-saturating solution concentrations.

Science.gov (United States)

Kao, Ping; Parhi, Purnendu; Krishnan, Anandi; Noh, Hyeran; Haider, Waseem; Tadigadapa, Srinivas; Allara, David L; Vogler, Erwin A

2011-02-01

The maximum capacity of a hydrophobic adsorbent is interpreted in terms of square or hexagonal (cubic and face-centered-cubic, FCC) interfacial packing models of adsorbed blood proteins in a way that accommodates experimental measurements by the solution-depletion method and quartz-crystal-microbalance (QCM) for the human proteins serum albumin (HSA, 66 kDa), immunoglobulin G (IgG, 160 kDa), fibrinogen (Fib, 341 kDa), and immunoglobulin M (IgM, 1000 kDa). A simple analysis shows that adsorbent capacity is capped by a fixed mass/volume (e.g. mg/mL) surface-region (interphase) concentration and not molar concentration. Nearly analytical agreement between the packing models and experiment suggests that, at surface saturation, above-mentioned proteins assemble within the interphase in a manner that approximates a well-ordered array. HSA saturates a hydrophobic adsorbent with the equivalent of a single square or hexagonally-packed layer of hydrated molecules whereas the larger proteins occupy two-or-more layers, depending on the specific protein under consideration and analytical method used to measure adsorbate mass (solution depletion or QCM). Square or hexagonal (cubic and FCC) packing models cannot be clearly distinguished by comparison to experimental data. QCM measurement of adsorbent capacity is shown to be significantly different than that measured by solution depletion for similar hydrophobic adsorbents. The underlying reason is traced to the fact that QCM measures contribution of both core protein, water of hydration, and interphase water whereas solution depletion measures only the contribution of core protein. It is further shown that thickness of the interphase directly measured by QCM systematically exceeds that inferred from solution-depletion measurements, presumably because the static model used to interpret solution depletion does not accurately capture the complexities of the viscoelastic interfacial environment probed by QCM. Copyright © 2010

In-situ quartz crystal microgravimetric studies of molecular adsorbates containing thiol and hydroquinone moieties bound to Au(111) surfaces in aqueous electrolytes

Energy Technology Data Exchange (ETDEWEB)

Mo, Y.; Sukenik, C.; Sandifer, M. [Case Western Univ., Cleveland, OH (United States); Barriga, R.J.; Soriaga, M.P.; Scherson, D. [Texas A& M Univ., College Station, TX (United States)

1995-12-01

The microgravimetric properties of monolayers of 2, 5-dihydroxythiophenol, 2,5-dihydroxybenzyl mercaptan, and 2, 5-dihydroxy-4-methylbenzyl mercaptan adsorbed on Au(111) single crystal electrodes were examined by in situ quartz crystal microbalance techniques in aqueous perchloric acid electrolytes. The results obtained are consistent with the reversible loss of an average of about three waters per adsorbed molecule as the layers are oxidized and subsequently reduced. These observations provide evidence for discrete changes in the extent of bound water within the hydroquinone/quinone layer as the oxidation state of the monolayer is changed. 9 refs., 4 figs.

Fire and explosion hazards to flora and fauna from explosives.

Science.gov (United States)

Merrifield, R

2000-06-30

Deliberate or accidental initiation of explosives can produce a range of potentially damaging fire and explosion effects. Quantification of the consequences of such effects upon the surroundings, particularly on people and structures, has always been of paramount importance. Information on the effects on flora and fauna, however, is limited, with probably the weakest area lying with fragmentation of buildings and their effects on different small mammals. Information has been used here to gain an appreciation of the likely magnitude of the potential fire and explosion effects on flora and fauna. This is based on a number of broad assumptions and a variety of data sources including World War II bomb damage, experiments performed with animals 30-40 years ago, and more recent field trials on building break-up under explosive loading.

Selective adsorption and release of cationic organic dye molecules on mesoporous borosilicates

International Nuclear Information System (INIS)

Paul, Manidipa; Pal, Nabanita; Bhaumik, Asim

2012-01-01

Mesoporous materials can play a pivotal role as a host material for delivery application to a specific part of a system. In this work we explore the selective adsorption and release of cationic organic dye molecules such as safranine T (ST) and malachite green (MG) on mesoporous borosilicate materials. The mesoporous silica SBA-15 and borosilicate materials (MBS) were prepared using non-ionic surfactant Pluronic P123 as template via evaporation induced self-assembly (EISA) method. After template removal the materials show high surface areas and in some cases ordered mesopores of dimensions ca. 6–7 nm. High surface area, mesoporosity and the presence of heteroatom (boron) help this mesoporous borosilicate material to adsorb high amount of cationic dye molecules at its surface from the respective aqueous solutions. Furthermore, the mesoporous borosilicate samples containing higher percentage adsorbed dyes show excellent release of ST or MG dye in simulated body fluid (SBF) solution at physiological pH = 7.4 and temperature 310 K. The adsorption and release efficiency of mesoporous borosilicate samples are compared with reference boron-free mesoporous pure silica material to understand the nature of adsorbate–adsorbent interaction at the surfaces. - Graphical abstract: Highly ordered 2D-hexagonal mesoporous borosilicate materials have been synthesized by using Pluronic P123 as template. The materials show very good adsorption and release of organic cationic dye molecules under physiological conditions. Highlights: ► Highly ordered 2D-hexagonal mesoporous borosilicate. ► Nonionic Pluoronic P123 templated mesoporous material. ► Adsorption of organic dyes at the mesopore surface. ► Controlled release of dyes under physiological pH and temperature. ► Release of safranine T (ST) and malachite green (MG) dyes in simulated body fluids.

Dissolved Air Flotation of arsenic adsorbent particles

Directory of Open Access Journals (Sweden)

Mario Enrique Santander Muñoz

2015-01-01

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 poly-acrylamide (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.

Krypton retention on solid adsorbents

International Nuclear Information System (INIS)

Monson, P.R. Jr.

1982-01-01

An experimental laboratory program was conducted to develop economical solid adsorbents for the retention of krypton from a dissolver off-gas stream. The study indicates that a solid adsorbent system is feasible and competitive with other developing systems which utilize fluorocarbon absorption nd cryogenic distillation. This technology may have potential applications not only in nuclear fuel reprocessing plants, but also in nuclear reactors and in environmental monitoring. Of the 13 prospective adsorbents evaluated with respect to adsorption capacity and cost, the commercially available hydrogen mordenite was the most cost-effective material at subambient temperatures (-40 0 to -80 0 C). Silver mordenite has a higher capacity for krypton retention, but is 50 times more expensive than hydrogen mordenite

Raman spectroscopy of adsorbed water in clays: first attempt at band assignment

Energy Technology Data Exchange (ETDEWEB)

Ligny, Dominique de; Guillaud, Emmanuel [Institut Lumiere Matiere, CNRS, Universite Lyon 1, 12 rue Ada Byron, 69622 Villeurbanne (France); Gailhanou, Helene; Blanc, Philippe [BRGM, Service D3E, 3 avenue Claude Guillemin, 45000 Orleans (France)

2013-07-01

Raman spectroscopy can be a useful tool to determine water content within clays, or even in highly saturated solutions. The following assignment is proposed for the OH region of SAz-2: the two large bands at 3260 and 3475 cm{sup -1} are assigned to water in pores, the first one to water molecules coordinated to the interlayer cations, and the second one to structural Al-OH groups The band at 3600 cm{sup -1} is therefore more likely related to adsorbed water on the clay surface. Simple intensity ratios of these different bands give good estimates of water content. (authors)

Optical detection of explosives: spectral signatures for the explosive bouquet

Science.gov (United States)

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

2009-05-01

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

Design, construction and test run of a solid adsorption solar refrigerator using activated carbon/methanol, as adsorbent/adsorbate pair

International Nuclear Information System (INIS)

Anyanwu, E.E.; Ezekwe, C.I.

2003-01-01

The design, construction and test run of a solid adsorption solar refrigerator are presented. It used activated carbon/methanol as the adsorbent/adsorbate pair. The refrigerator has three major components: collector/generator/adsorber, condenser and evaporator. Its flat plate type collector/generator/adsorber used clear plane glass sheet of effective exposed area of 1.2 m 2 . The steel condenser tube with a square plan view was immersed in pool of stagnant water contained in a reinforced sandcrete tank. The evaporator is a spirally coiled copper tube immersed in stagnant water. Adsorbent cooling during the adsorption process is both by natural convection of air over the collector plate and tubes and night sky radiation facilitated by removing the collector box end cover plates. Ambient temperatures during the adsorbate generation and adsorption process varied over 18.5-34 deg. C. The refrigerator yielded evaporator temperatures ranging over 1.0-8.5 deg. C from water initially in the temperature range 24-28 deg. C. Accordingly, the maximum daily useful cooling produced was 266.8 kJ/m 2 of collector area

Study on the adsorption performance of composite adsorbent of CaCl2 and expanded graphite with ammonia as adsorbate

International Nuclear Information System (INIS)

Li, S.L.; Wu, J.Y.; Xia, Z.Z.; Wang, R.Z.

2009-01-01

A novel constant volume test unit was built to study the adsorption performance of a new type composite adsorbent. This test unit can measure the adsorption isosteres of the working pairs. The adsorption isosteres are the curves of the adsorption pressure variation with the adsorption temperatures at constant adsorption quantities. Compared to the former test results of isothermals and isobars, the isosteres are better for the calculation of the adsorption heat, desorption heat and the selection the adsorption working pairs. Three experimental results were obtained: the first result was that the expanded graphite powders were superior to the expandable graphite powders to facilitate the transportation of working fluid in the composite adsorbent. The second one was that the composite adsorbent treated by solution is more homogeneous than the simple mixed composite adsorbent and the treated composite adsorbent has a better mass transfer performance. The last one was that the adsorption isosteres was the same one not only in the heating process but also in the cooling process and this performance was not relevant to the homogeneity of the composite adsorbent

Absolute Configuration from Different Multifragmentation Pathways in Light-Induced Coulomb Explosion Imaging.

Science.gov (United States)

Pitzer, Martin; Kastirke, Gregor; Kunitski, Maksim; Jahnke, Till; Bauer, Tobias; Goihl, Christoph; Trinter, Florian; Schober, Carl; Henrichs, Kevin; Becht, Jasper; Zeller, Stefan; Gassert, Helena; Waitz, Markus; Kuhlins, Andreas; Sann, Hendrik; Sturm, Felix; Wiegandt, Florian; Wallauer, Robert; Schmidt, Lothar Ph H; Johnson, Allan S; Mazenauer, Manuel; Spenger, Benjamin; Marquardt, Sabrina; Marquardt, Sebastian; Schmidt-Böcking, Horst; Stohner, Jürgen; Dörner, Reinhard; Schöffler, Markus; Berger, Robert

2016-08-18

The absolute configuration of individual small molecules in the gas phase can be determined directly by light-induced Coulomb explosion imaging (CEI). Herein, this approach is demonstrated for ionization with a single X-ray photon from a synchrotron light source, leading to enhanced efficiency and faster fragmentation as compared to previous experiments with a femtosecond laser. In addition, it is shown that even incomplete fragmentation pathways of individual molecules from a racemic CHBrClF sample can give access to the absolute configuration in CEI. This leads to a significant increase of the applicability of the method as compared to the previously reported complete break-up into atomic ions and can pave the way for routine stereochemical analysis of larger chiral molecules by light-induced CEI. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The control and prevention of dust explosions

Energy Technology Data Exchange (ETDEWEB)

1982-01-01

Papers presented discussed: explosion characteristics and hybrid mixtures explosion characteristics and influencing factors, propagation of dust explosions in ducts, prevention of dust explosions, desensitization, explosion-proof type of construction, explosion pressure relief, optical flame barriers, slide-valves for explosion protection, Ventex explosion barrier valves, grinding and mixing plants, spray driers, dust explosions in silos, and explosion-proof bucket elevators. One paper has been abstracted separately.

Hydrophilicity and Microsolvation of an Organic Molecule Resolved on the Sub-molecular Level by Scanning Tunneling Microscopy.

Science.gov (United States)

Lucht, Karsten; Loose, Dirk; Ruschmeier, Maximilian; Strotkötter, Valerie; Dyker, Gerald; Morgenstern, Karina

2018-01-26

Low-temperature scanning tunneling microscopy was used to follow the formation of a solvation shell around an adsorbed functionalized azo dye from the attachment of the first water molecule to a fully solvated molecule. Specific functional groups bind initially one water molecule each, which act as anchor points for additional water molecules. Further water attachment occurs in areas close to these functional groups even when the functional groups themselves are already saturated. In contrast, water molecules surround the hydrophobic parts of the molecule only when the two-dimensional solvation shell closes around them. This study thus traces hydrophilic and hydrophobic properties of an organic molecule down to a sub-molecular length scale. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Chernobyl explosion bombshell

International Nuclear Information System (INIS)

Martin, S.; Arnott, D.

1988-01-01

It is suggested that the explosion at the Chernobyl-4 reactor in April 1986 was a nuclear explosion. The evidence for this is examined. The sequence of events at Chernobyl is looked at to see if the effects were like those from a nuclear explosion. The question of whether a United Kingdom reactor could go prompt critical is discussed. It is concluded that prompt criticality excursions are possible, but the specific Chernobyl sequence is impossible. (UK)

Experimental Determination of the Molar Absorption Coefficient of n-Hexane Adsorbed on High-Silica Zeolites.

Science.gov (United States)

Gatti, Giorgio; Olivas Olivera, Diana F; Sacchetto, Vittoria; Cossi, Maurizio; Braschi, Ilaria; Marchese, Leonardo; Bisio, Chiara

2017-09-06

Determination of the molar absorption coefficients of the CH 3 bending mode at ν˜ =1380 cm -1 (ϵ 1380 ) of n-hexane adsorbed from the gas phase on two different dealuminated zeolites is derived by a combination of IR spectroscopy and microgravimetric analysis. High-silica zeolite Y (HSZ-Y) and zeolite ZSM-5 (with SiO 2 /Al 2 O 3 ratios of 200 and 280, respectively) with different textural and surface features are selected to evaluate the effect of the pore structure and architecture on the value of ϵ 1380 of the adsorbed n-hexane. Experimental data indicate that the molecule experiences a different adsorption environment inside zeolites; thus resulting in a significant change of the dipole moment and very different ϵ 1380 values: (0.278±0.018) cm μmol -1 for HSZ-Y and (0.491±0.032) cm μmol -1 for ZSM-5. Experimental data are also supported by computational modeling, which confirms the effect of different matrices on the IR absorption intensity. This study reveals that the use of probe molecules for quantitative measurements of surface sites has to be judiciously adopted, especially if adsorption occurs in the restricted spaces of microporous materials. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.

A study on vapor explosions

International Nuclear Information System (INIS)

Takagi, N.; Shoji, M.

1979-01-01

An experimental study was carried out for vapor explosions of molten tin falling in water. For various initial metal temperatures and subcooling of water, transient pressure of the explosions, relative frequency of the explosions and the position where the explosions occur were measured in detail. The influence of ambient pressure was also investigated. From the results, it was concluded that the vapor explosion is closely related to the collapse of a vapor film around the molten metal. (author)

Desorption of large organic molecules induced by keV projectiles

International Nuclear Information System (INIS)

Delcorte, A.; Garrison, B.J.

2001-01-01

In order to understand the emission of organic molecules in sputtering, classical molecular dynamics (MD) is used to model the 5 keV Ar atom bombardment of polystyrene oligomers adsorbed on Ag{1 1 1}. The analysis of the results shows that a significant fraction of the trajectories generates high action events in the sample. These events are characterized by the simultaneous motion of several hundreds of substrate atoms and, oftentimes, by high emission yields of substrate atoms, clusters and polystyrene molecules. Collision trees representing the energetic part of the cascades confirm that high sputtering yields of molecules occur when a large portion of the primary particle energy is quickly dissipated in the upper layers of the silver substrate. This class of events where high action occurs in the surface region might explain the ejection of organic species with a mass of several kilodaltons such as biomolecules and synthetic polymers. In the simulation, these events are capable of desorbing polystyrene molecules of ∼2 kDa

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

their backbone and squalane has, in addition, six methyl side groups. Upon adsorption, there are significant differences as well as similarities in the behavior of these molecular films. Both molecules form ordered structures at low temperatures; however, while the melting point of the two-dimensional (2D......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...... temperature. The neutron diffraction data show that the translational order in the squalane monolayer is significantly less than in the tetracosane monolayer. The authors' MD simulations suggest that this is caused by a distortion of the squalane molecules upon adsorption on the graphite surface. When...

Aspects regarding explosion risk assessment

Directory of Open Access Journals (Sweden)

Părăian Mihaela

2017-01-01

Full Text Available Explosive risk occurs in all activities involving flammable substances in the form of gases, vapors, mists or dusts which, in mixture with air, can generate an explosive atmosphere. As explosions can cause human losses and huge material damage, the assessment of the explosion risk and the establishment of appropriate measures to reduce it to acceptable levels according to the standards and standards in force is of particular importance for the safety and health of people and goods.There is no yet a recognized method of assessing the explosion risk, but regardless of the applied method, the likelihood of an explosive atmosphere occurrence has to be determined, together with the occurrence of an efficient ignition source and the magnitude of foreseeable consequences. In assessment processes, consequences analysis has a secondary importance since it’s likely that explosions would always involve considerable damage, starting from important material damages and up to human damages that could lead to death.The purpose of the work is to highlight the important principles and elements to be taken into account for a specific risk assessment. An essential element in assessing the risk of explosion in workplaces where explosive atmospheres may occur is technical installations and personal protective equipment (PPE that must be designed, manufactured, installed and maintained so that they cannot generate a source of ignition. Explosion prevention and protection requirements are governed by specific norms and standards, and a main part of the explosion risk assessment is related to the assessment of the compliance of the equipment / installation with these requirements.

Numerical modelling of the effect of using multi-explosives on the explosive forming of steel cones

OpenAIRE

De Vuyst, T; Kong, K; Djordjevic, N; Vignjevic, R; Campbell, JC; Hughes, K

2016-01-01

Modelling and analysis of underwater explosive forming process by using FEM and SPH formulation is presented in this work. The explosive forming of a steel cone is studied. The model setup includes a low carbon steel plate, plate holder, forming die as well as water and C4 explosive. The effect of multiple explosives on rate of targets deformation has been studied. Four different multi-explosives models have been developed and compared to the single explosive model. The formability of the ste...

Identification of isomers in the gas phase and as adsorbates by near-edge X-ray absorption fine structure spectroscopy: Cis- and trans-stilbene

International Nuclear Information System (INIS)

Püttner, Ralph; Schmidt-Weber, Philipp; Kampen, Thorsten; Kolczewski, Christine; Hermann, Klaus; Horn, Karsten

2017-01-01

Highlights: • NEXAFS spectra of the cis- and trans-isomer of stilbene reveal distinct differences by which the isomers can be distinguished. • DFT calculations using the transition potential approach assign specific transitions that are different in the two isomers. • On Si(100), these differences in NEXAFS are also observed, suggesting that their conformations survive in the bonding situation. • NEXAFS is thus shown to be a sensitive tool to distinguish isomers in adsorbed species. - Abstract: Near-edge x-ray absorption fine structure spectra of the cis- and trans-isomers of stilbene in the gas phase reveal clear differences, which are analyzed by results from density-functional theory calculations using the transition potential approach. The differences between the two species also occur in stilbene adsorbed on Si(100), opening the way towards studying structural changes in molecules in different surface environments, and configurational switching in organic molecules on surfaces in particular.

Identification of isomers in the gas phase and as adsorbates by near-edge X-ray absorption fine structure spectroscopy: Cis- and trans-stilbene

Energy Technology Data Exchange (ETDEWEB)

Püttner, Ralph [Department of Physics, Freie Universität Berlin, 14195 Berlin (Germany); Schmidt-Weber, Philipp [Fritz Haber Institute of the Max Planck Society, 14195 Berlin (Germany); Kampen, Thorsten [SPECS Surface Nano Analysis GmbH, 13355 Berlin (Germany); Kolczewski, Christine [Deutsches Museum München, 80538 Munich (Germany); Hermann, Klaus [Fritz Haber Institute of the Max Planck Society, 14195 Berlin (Germany); Horn, Karsten, E-mail: horn@fhi-berlin.mpg.de [Fritz Haber Institute of the Max Planck Society, 14195 Berlin (Germany)

2017-02-15

Highlights: • NEXAFS spectra of the cis- and trans-isomer of stilbene reveal distinct differences by which the isomers can be distinguished. • DFT calculations using the transition potential approach assign specific transitions that are different in the two isomers. • On Si(100), these differences in NEXAFS are also observed, suggesting that their conformations survive in the bonding situation. • NEXAFS is thus shown to be a sensitive tool to distinguish isomers in adsorbed species. - Abstract: Near-edge x-ray absorption fine structure spectra of the cis- and trans-isomers of stilbene in the gas phase reveal clear differences, which are analyzed by results from density-functional theory calculations using the transition potential approach. The differences between the two species also occur in stilbene adsorbed on Si(100), opening the way towards studying structural changes in molecules in different surface environments, and configurational switching in organic molecules on surfaces in particular.

Development of adsorbents for recovery of uranium from seawater

International Nuclear Information System (INIS)

Egawa, Hiroaki; Furusaki, Shintaro.

1987-01-01

The largest subject for putting the extraction of uranium from seawater in practical use is the development of high performance adsorbents for uranium. In this paper, the way of thinking about the development of adsorbents for extracting uranium from seawater and the recent reports on this subject are described. Next, the research on the adsorbing capacity and adsorbing rate of the adsorbents developed so far is summarized, and the way of thinking about the evaluation of adsorbent performance which is the base of the design of a system for extracting uranium from seawater is explained, taking amidoxime type adsorbent as the example. For Japan where energy resources are scant, the uranium contained in seawater, which is estimated to be about 4.2 billion t, is the most luring important element. Uranium is contained in seawater is very low concentration of 3 ppb, and exists as anion complex salt. In 1960s, the Harwell Atomic Energy Research Establishment in UK found out that titanium oxide hydrate is the most promising as the adsorbent. Also a number of organic absorbents have been developed. In order to bring adsorbents in contact with seawater, pumping, ocean current and wave force are utilized. Adsorbents are in spherical, fiber and film forms, and held as fixed beds and fluidized beds. (Kako, I.) 48 refs

Investigation of A-3 adsorbent-ditolylmethane two-phase system

International Nuclear Information System (INIS)

Ermakov, V.A.; Benderskaya, O.S.

1988-01-01

Compatibility of A-3 adsorbent, produced on the basis of palygoskite clay, with organic coolant of nuclear reactors-ditolylmethane (DTM)- and the possibility to use the given adsorbent for DTM purification from surfactant impurities are investigated. Compatibility of the adsorbent with DTM was evaluated by the concentration of its constituents in liquid phase. Sufactant adsorption was observed by the change in acid number of coolant, optical density at λ=396 nm and adsorbate mass in the adsorbent. From spent adsorbent the coolant was washed out by n-heptane, and the adsorbate - by methylene chloride, othanol and water in succession. On the basis of the results obtained the conclusion is made that A3 possesses a high chemical stability in DTM medium, i.e. it is compatible with DTM and can be used for its purification from surfactant impurities sorbed on heat-transferring surface

Heterogeneous Reactions of Limonene on Mineral Dust: Impacts of Adsorbed Water and Nitric Acid.

Science.gov (United States)

Lederer, Madeline R; Staniec, Allison R; Coates Fuentes, Zoe L; Van Ry, Daryl A; Hinrichs, Ryan Z

2016-12-08

Biogenic volatile organic compounds (BVOCs), including the monoterpene limonene, are a major source of secondary organic aerosol (SOA). While gas-phase oxidation initiates the dominant pathway for BVOC conversion to SOA, recent studies have demonstrated that biogenic hydrocarbons can also directly react with acidic droplets. To investigate whether mineral dust may facilitate similar reactive uptake of biogenic hydrocarbons, we studied the heterogeneous reaction of limonene with mineral substrates using condensed-phase infrared spectroscopy and identified the formation of irreversibly adsorbed organic products. For kaolinite, Arizona Test Dust, and silica at 30% relative humidity, GC-MS identified limonene-1,2-diol as the dominant product with total organic surface concentrations on the order of (3-5) × 10 18 molecules m -2 . Experiments with 18 O-labeled water support a mechanism initiated by oxidation of limonene by surface redox sites forming limonene oxide followed by water addition to the epoxide to form limonenediol. Limonene uptake on α-alumina, γ-alumina, and montmorillonite formed additional products in high yield, including carveol, carvone, limonene oxide, and α-terpineol. To model tropospheric processing of mineral aerosol, we also exposed each mineral substrate to gaseous nitric acid prior to limonene uptake and identified similar surface adsorbed products that were formed at rates 2 to 5 times faster than without nitrate coatings. The initial rate of reaction was linearly dependent on gaseous limonene concentration between 5 × 10 12 and 5 × 10 14 molecules cm -3 (0.22-20.5 ppm) consistent with an Eley-Rideal-type mechanism in which gaseous limonene reacts directly with reactive surface sites. Increasing relative humidity decreased the amount of surface adsorbed products indicating competitive adsorption of surface adsorbed water. Using a laminar flow tube reactor we measured the uptake coefficient for limonene on kaolinite at 25% RH to range from

Multicharged Ion-induced simple molecule fragmentation dynamics

International Nuclear Information System (INIS)

Tarisien, M.

2003-10-01

The aim of this work is to study the dynamics of swift multicharged ion-induced fragmentation of diatomic (CO) and triatomic (CO 2 ) molecules. Performed at the GANIL facility, this study used the Recoil Ion Momentum Spectroscopy technique (RIMS), which consists of a time-of-flight mass spectrometer, coupled with a multi-hit capability position sensitive detector (delay line anode). The high-resolution measurement of the kinetic energy distribution released (KER) during the CO fragmentation points out the limitation of the Coulomb Explosion Model, revealing, for example, the di-cation CO 2 + electronic state contribution in the case of C + /O + fragmentation pathway. Furthermore, the multi-ionization cross section dependence with the orientation of the internuclear axis of CO is compared with a geometrical model calculation. Finally, different behaviours are observed for the dissociation dynamics of a triatomic molecule (CO 2 ). While triple ionization leads mainly to a synchronous concerted fragmentation dynamics, a weak fraction of dissociating molecule follows a sequential dynamics involving CO 2 + metastable states. In the case of double ionization, (CO 2 ) 2+ di-cation dissociation dynamics is asynchronously concerted and has been interpreted using a simple model involving an asymmetrical vibration of the molecule. (author)

Surface-enhanced resonance Raman scattering spectroscopy of single R6G molecules

Institute of Scientific and Technical Information of China (English)

Zhou Zeng-Hui; Liu Li; Wang Gui-Ying; Xu Zhi-Zhan

2006-01-01

Surface-enhanced resonance Raman scattering (SERRS) of Rhodamine 6G (R6G) adsorbed on colloidal silver clusters has been studied. Based on the great enhancement of the Raman signal and the quench of the fluorescence, the SERRS spectra of R6G were recorded for the samples of dye colloidal solution with different concentrations. Spectral inhomogeneity behaviours from single molecules in the dried sample films were observed with complementary evidences, such as spectral polarization, spectral diffusion, intensity fluctuation of vibrational lines and even "breathing" of the molecules. Sequential spectra observed from a liquid sample with an average of 0.3 dye molecules in the probed volume exhibited the expected Poisson distribution for actually measuring 0, 1 or 2 molecules. Difference between the SERRS spectra of R6G excited by linearly and circularly polarized light were experimentally measured.

Mechanochemical Association Reaction of Interfacial Molecules Driven by Shear.

Science.gov (United States)

Khajeh, Arash; He, Xin; Yeon, Jejoon; Kim, Seong H; Martini, Ashlie

2018-05-29

Shear-driven chemical reaction mechanisms are poorly understood because the relevant reactions are often hidden between two solid surfaces moving in relative motion. Here, this phenomenon is explored by characterizing shear-induced polymerization reactions that occur during vapor phase lubrication of α-pinene between sliding hydroxylated and dehydroxylated silica surfaces, complemented by reactive molecular dynamics simulations. The results suggest that oxidative chemisorption of the α-pinene molecules at reactive surface sites, which transfers oxygen atoms from the surface to the adsorbate molecule, is the critical activation step. Such activation takes place more readily on the dehydroxylated surface. During this activation, the most strained part of the α-pinene molecules undergoes a partial distortion from its equilibrium geometry, which appears to be related to the critical activation volume for mechanical activation. Once α-pinene molecules are activated, association reactions occur between the newly attached oxygen and one of the carbon atoms in another molecule, forming ether bonds. These findings have general implications for mechanochemistry because they reveal that shear-driven reactions may occur through reaction pathways very different from their thermally induced counterparts and specifically the critical role of molecular distortion in such reactions.

Investigations Into the Reusability of Amidoxime-Based Polymeric Uranium Adsorbents

Energy Technology Data Exchange (ETDEWEB)

Kuo, Li-Jung [Pacific Northwest National Lab. (PNNL), Sequim, WA (United States). Marine Science Lab.; Gill, Gary A. [Pacific Northwest National Lab. (PNNL), Sequim, WA (United States). Marine Science Lab.; Strivens, Jonathan E. [Pacific Northwest National Lab. (PNNL), Sequim, WA (United States). Marine Science Lab.; Wood, Jordana R. [Pacific Northwest National Lab. (PNNL), Sequim, WA (United States). Marine Science Lab.; Schlafer, Nicholas J. [Pacific Northwest National Lab. (PNNL), Sequim, WA (United States). Marine Science Lab.; Wai, Chien M. [Univ. of Idaho, Moscow, ID (United States); LCW Supercritical Technologies, Seattle, WA (United States); Pan, H. B. [Univ. of Idaho, Moscow, ID (United States)

2016-09-28

Significant advancements in amidoxime-based polymeric adsorbents to extract uranium from seawater are achieved in recent years. The success of uranium adsorbent development can help provide a sustainable supply of fuel for nuclear reactors. To bring down the production cost of this new technology, in addition to the development of novel adsorbents with high uranium capacity and manufacture cost, the development of adsorbent re-using technique is critical because it can further reduce the cost of the adsorbent manufacture. In our last report, the use of high concentrations of bicarbonate solution (3M KHCO3) was identified as a cost-effective, environmental friendly method to strip uranium from amidoxime-based polymeric adsorbents. This study aims to further improve the method for high recovery of uranium capacity in re-uses and to evaluate the performance of adsorbents after multiple re-use cycles. Adsorption of dissolved organic matter (DOM) on the uranium adsorbents during seawater exposure can hinder the uranium adsorption and slow down the adsorption rate. An additional NaOH rinse (0.5 M NaOH, room temperature) was applied after the 3 M KHCO3 elution to remove natural organic matter from adsorbents. The combination of 3 M KHCO3 elution and 0.5 M NaOH rinse significantly improves the recovery of uranium adsorption capacity in the re-used adsorbents. In the first re-use, most ORNL adsorbents tested achieve ~100% recovery by using 3 M KHCO3 elution + 0.5 M NaOH rinse approach, in comparison to 54% recovery when only 3 M KHCO3 elution was applied. A significant drop in capacity was observed when the adsorbents went through more than one re-use. FTIR spectra revealed that degradation of amidoxime ligands occurs during seawater exposure, and is more significant the longer the exposure time. Significantly elevated ratios of Ca/U and Mg/U in re-used adsorbents support the decrease in abundance of amidoxime ligands and increase carboxylate group from FT-IR analysis. The

Adsorption behavior of sulfur-containing amino acid molecule on transition metal surface studied by S K-edge NEXAFS

International Nuclear Information System (INIS)

Yagi, S.; Matsumura, K.; Nakano, Y.; Ikenaga, E.; Sardar, S.A.; Syed, J.A.; Soda, K.; Hashimoto, E.; Tanaka, K.; Taniguchi, M.

2003-01-01

Adsorption behavior of a sulfur-containing amino acid L-cysteine molecule on transition metal surface have been investigated by S K-edge near-edge X-ray absorption fine structure. The L-cysteine molecule for first adsorption layer was found to dissociate on polycrystalline nickel surface, whereas molecularly adsorbed on copper surface at room temperature. Most of the L-cysteine molecules have been dissociated on nickel surface in annealing condition up to 353 K. On the other hand, the L-cysteine molecule did not dissociate on copper surface and the elongation of the S-C bonding occurred at 353 K

Investigation of polyelectrolyte desorption by single molecule force spectroscopy

International Nuclear Information System (INIS)

Friedsam, C; Seitz, M; Gaub, H E

2004-01-01

Single molecule force spectroscopy has evolved into a powerful method for the investigation of intra- and intermolecular interactions at the level of individual molecules. Many examples, including the investigation of the dynamic properties of complex biological systems as well as the properties of covalent bonds or intermolecular transitions within individual polymers, are reported in the literature. The technique has recently been extended to the systematic investigation of desorption processes of individual polyelectrolyte molecules adsorbed on generic surfaces. The stable covalent attachment of polyelectrolyte molecules to the AFM-tip provides the possibility of performing long-term measurements with the same set of molecules and therefore allows the in situ observation of the impact of environmental changes on the adsorption behaviour of individual molecules. Different types of interactions, e.g. electrostatic or hydrophobic interactions, that determine the adsorption process could be identified and characterized. The experiments provided valuable details that help to understand the nature and the properties of non-covalent interactions, which is helpful with regard to biological systems as well as for technical applications. Apart from this, desorption experiments can be utilized to characterize the properties of surfaces or polymer coatings. Therefore they represent a versatile tool that can be further developed in terms of various aspects

Chemical reactions of water molecules on Ru(0001) induced by selective excitation of vibrational modes

Energy Technology Data Exchange (ETDEWEB)

Mugarza, Aitor; Shimizu, Tomoko K.; Ogletree, D. Frank; Salmeron, Miquel

2009-05-07

Tunneling electrons in a scanning tunneling microscope were used to excite specific vibrational quantum states of adsorbed water and hydroxyl molecules on a Ru(0 0 0 1) surface. The excited molecules relaxed by transfer of energy to lower energy modes, resulting in diffusion, dissociation, desorption, and surface-tip transfer processes. Diffusion of H{sub 2}O molecules could be induced by excitation of the O-H stretch vibration mode at 445 meV. Isolated molecules required excitation of one single quantum while molecules bonded to a C atom required at least two quanta. Dissociation of single H{sub 2}O molecules into H and OH required electron energies of 1 eV or higher while dissociation of OH required at least 2 eV electrons. In contrast, water molecules forming part of a cluster could be dissociated with electron energies of 0.5 eV.

Nonunique and nonuniform mapping in few-body Coulomb-explosion imaging

Science.gov (United States)

Sayler, A. M.; Eckner, E.; McKenna, J.; Esry, B. D.; Carnes, K. D.; Ben-Itzhak, I.; Paulus, G. G.

2018-03-01

Much of our knowledge of molecular geometry and interaction dynamics comes from indirect measurements of the molecular fragments following breakup. This technique—Coulomb-explosion imaging (CEI), i.e., determining the initial molecular configuration of a system from the momenta of the resulting fragments using knowledge of the particle interactions—is one of the fundamental tools of molecular physics. Moreover, CEI has been a staple of molecular studies for decades. Here we show that one often cannot assign a unique initial configuration to the few-body breakup of a polyatomic molecule given the measurement of the resulting fragments' momenta. Specifically, multiple initial configurations can result in identical momenta for a molecule breaking into three or more parts. Further, the nonunique and nonuniform mapping from the initial configuration to the measured momenta also significantly complicates the determination of molecular alignment at the time of breakup.

General phenomenology of underground nuclear explosions

International Nuclear Information System (INIS)

Derlich, S.; Supiot, F.

1969-01-01

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) [fr

A Classical Potential to Model the Adsorption of Biological Molecules on Oxidized Titanium Surfaces.

Science.gov (United States)

Schneider, Julian; Ciacchi, Lucio Colombi

2011-02-08

The behavior of titanium implants in physiological environments is governed by the thin oxide layer that forms spontaneously on the metal surface and mediates the interactions with adsorbate molecules. In order to study the adsorption of biomolecules on titanium in a realistic fashion, we first build up a model of an oxidized Ti surface in contact with liquid water by means of extensive first-principles molecular dynamics simulations. Taking the obtained structure as reference, we then develop a classical potential to model the Ti/TiOx/water interface. This is based on the mapping with Coulomb and Lennard-Jones potentials of the adsorption energy landscape of single water and ammonia molecules on the rutile TiO2(110) surface. The interactions with arbitrary organic molecules are obtained via standard combination rules to established biomolecular force fields. The transferability of our potential to the case of organic molecules adsorbing on the oxidized Ti surface is checked by comparing the classical potential energy surfaces of representative systems to quantum mechanical results at the level of density functional theory. Moreover, we calculate the heat of immersion of the TiO2 rutile surface and the detachment force of a single tyrosine residue from steered molecular dynamics simulations, finding good agreement with experimental reference data in both cases. As a first application, we study the adsorption behavior of the Arg-Gly-Asp (RGD) peptide on the oxidized titanium surface, focusing particularly on the calculation of the free energy of desorption.

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.

Processing method and device for iodine adsorbing material

International Nuclear Information System (INIS)

Watanabe, Shin-ichi; Shiga, Reiko.

1997-01-01

An iodine adsorbing material adsorbing silver compounds is reacted with a reducing gas, so that the silver compounds are converted to metal silver and stored. Then, the silver compounds are not melted or recrystallized even under a highly humid condition, accordingly, peeling of the adsorbed materials from a carrier can be prevented, and the iodine adsorbing material can be stored stably. Since the device is disposed in an off gas line for discharging off gases from a nuclear power facility, the iodine adsorbing material formed by depositing silver halides to the carrier is contained, and a reducing or oxidizing gas is supplied to the vessel as required, and silver halides can be converted to metal silver or the metal silver can be returned to silver halide. (T.M.)

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.

Band mapping of surface states vs. adsorbate coverage

International Nuclear Information System (INIS)

Rotenberg, E.; Kevan, S.D.; Denlinger, J.D.; Chung, Jin-Wook

1997-01-01

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

Ballistic thermophoresis of adsorbates on free-standing graphene.

Science.gov (United States)

Panizon, Emanuele; Guerra, Roberto; Tosatti, Erio

2017-08-22

The textbook thermophoretic force which acts on a body in a fluid is proportional to the local temperature gradient. The same is expected to hold for the macroscopic drift behavior of a diffusive cluster or molecule physisorbed on a solid surface. The question we explore here is whether that is still valid on a 2D membrane such as graphene at short sheet length. By means of a nonequilibrium molecular dynamics study of a test system-a gold nanocluster adsorbed on free-standing graphene clamped between two temperatures [Formula: see text] apart-we find a phoretic force which for submicron sheet lengths is parallel to, but basically independent of, the local gradient magnitude. This identifies a thermophoretic regime that is ballistic rather than diffusive, persisting up to and beyond a 100-nanometer sheet length. Analysis shows that the phoretic force is due to the flexural phonons, whose flow is known to be ballistic and distance-independent up to relatively long mean-free paths. However, ordinary harmonic phonons should only carry crystal momentum and, while impinging on the cluster, should not be able to impress real momentum. We show that graphene and other membrane-like monolayers support a specific anharmonic connection between the flexural corrugation and longitudinal phonons whose fast escape leaves behind a 2D-projected mass density increase endowing the flexural phonons, as they move with their group velocity, with real momentum, part of which is transmitted to the adsorbate through scattering. The resulting distance-independent ballistic thermophoretic force is not unlikely to possess practical applications.

Study of the Adsorbent-Adsorbate Interactions from Cd(II) and Pb(II) Adsorption on Activated Carbon and Activated Carbon Fiber

Energy Technology Data Exchange (ETDEWEB)

Kim, Dae Ho; Kim, Doo Won; Kim, Bohye; Yang, Kap Seung [Chonnam National Univ., Gwangju (Korea, Republic of); Lim, Yongkyun; Park, Eun Nam [Microfilter Co., Ltd, Seoul (Korea, Republic of)

2013-02-15

The adsorption characteristics of Cd(II) and Pb(II) in aqueous solution using granular activated carbon (GAC), activated carbon fiber (ACF), modified ACF (NaACF), and a mixture of GAC and NaACF (GAC/NaACF) have been studied. The surface properties, such as morphology, surface functional groups, and composition of various adsorbents were determined using X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM) measurements. The specific surface area, total pore volume, and pore size distribution were investigated using nitrogen adsorption, Brunauer-Emmett-Teller (BET), and Barrett-Joyner-Halenda (BJH) methods. In this study, NaACF showed a high adsorption capacity and rate for heavy metal ions due to the improvement of its ion-exchange capabilities by additional oxygen functional groups. Moreover, the GAC and NaACF mixture was used as an adsorbent to determine the adsorbent-adsorbate interaction in the presence of two competitive adsorbents.

Study of the Adsorbent-Adsorbate Interactions from Cd(II) and Pb(II) Adsorption on Activated Carbon and Activated Carbon Fiber

International Nuclear Information System (INIS)

Kim, Dae Ho; Kim, Doo Won; Kim, Bohye; Yang, Kap Seung; Lim, Yongkyun; Park, Eun Nam

2013-01-01

The adsorption characteristics of Cd(II) and Pb(II) in aqueous solution using granular activated carbon (GAC), activated carbon fiber (ACF), modified ACF (NaACF), and a mixture of GAC and NaACF (GAC/NaACF) have been studied. The surface properties, such as morphology, surface functional groups, and composition of various adsorbents were determined using X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM) measurements. The specific surface area, total pore volume, and pore size distribution were investigated using nitrogen adsorption, Brunauer-Emmett-Teller (BET), and Barrett-Joyner-Halenda (BJH) methods. In this study, NaACF showed a high adsorption capacity and rate for heavy metal ions due to the improvement of its ion-exchange capabilities by additional oxygen functional groups. Moreover, the GAC and NaACF mixture was used as an adsorbent to determine the adsorbent-adsorbate interaction in the presence of two competitive adsorbents

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. © The Author(s) 2015.

Switching behavior of double-decker single molecule magnets on a metal surface

Energy Technology Data Exchange (ETDEWEB)

Fu, Yingshuang; Schwoebel, Joerg; Hoffmann, Germar; Brede, Jens; Wiesendanger, Roland [University of Hamburg, Hamburg (Germany); Dillulo, Andrew [Ohio University, Athens (United States); Klyatskaya, Svetlana [Karlsruhe Institute of Technology, Karlsruhe (Germany); Ruben, Mario [Karlsruhe Institute of Technology, Karlsruhe (Germany); Universite de Strasbourg, Strasbourg (France)

2011-07-01

Single molecule magnets (SMM) are most promising materials for spin based molecular electronics. Due to their large magnetic anisotropy stabilized by inside chemical bonds, SMM can potentially be used for information storage at the single molecule level. For applications, it is of importance to adsorb the SMM onto surfaces and to study their subsequent conformational, electronic and magnetic properties. We have investigated the adsorption behavior of Tb and Dy based double-decker SMM on an Ir(111) surface with low temperature scanning tunneling microscopy and spectroscopy. It is found that Tb double-decker molecules bind tightly to the Ir(111) surface. By resonantly injecting tunneling electrons into its LUMO or HOMO state, the Tb double-decker molecule can be switched from a four-lobed structure to an eight-lobed structure. After switching, energy positions of the HOMO and LUMO states both shift closer to the Fermi level. Dy double-decker molecules also exhibit the same switching properties on the Ir(111) surface. The switching behavior of the molecules is tentatively attributed to a conformational change of the double-decker molecular frame.

Relationship between the Bond dissociation energies and impact sensitivities of some nitro-explosives

Energy Technology Data Exchange (ETDEWEB)

Song, Xiao-Shu [School of Physics and Chemistry, Guizhou Normal University, Guiyang (China); Institute of Atomic and Molecular Physics, Sichuan University, Chengdu (China); Cheng, Xin-Lu; Yang, Xiang-Dong [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu (China); He, Bi [Institute of Chemical Materials, CAEP, Mianyang (China)

2006-08-15

The bond dissociation energy (BDE) for removal of the NO{sub 2} group for eleven CHNO nitro-containing explosive molecules is studied to find its correlation with impact sensitivity. The BDE for removal of the NO{sub 2} group in nitroaromatic molecules with nitro alkyl, and esters with nitro alkyl, is calculated using the B3LYP method of Density Functional Theory with the 6-31G* basis set. The relationship between the impact sensitivities and the weakest C-NO{sub 2} bond dissociation energy values is examined. The results indicate a nearly linear correlation between the impact sensitivity and the ratio of the BDE value to the total molecular energy. (Abstract Copyright [2006], Wiley Periodicals, Inc.)

Physical adsorption at the nanoscale: Towards controllable scaling of the substrate-adsorbate van der Waals interaction

Science.gov (United States)

Ambrosetti, Alberto; Silvestrelli, Pier Luigi; Tkatchenko, Alexandre

2017-06-01

The Lifshitz-Zaremba-Kohn (LZK) theory is commonly considered as the correct large-distance limit for the van der Waals (vdW) interaction of adsorbates (atoms, molecules, or nanoparticles) with solid substrates. In the standard approximate form, implicitly based on local dielectric functions, the LZK approach predicts universal power laws for vdW interactions depending only on the dimensionality of the interacting objects. However, recent experimental findings are challenging the universality of this theoretical approach at finite distances of relevance for nanoscale assembly. Here, we present a combined analytical and numerical many-body study demonstrating that physical adsorption can be significantly enhanced at the nanoscale. Regardless of the band gap or the nature of the adsorbate specie, we find deviations from conventional LZK power laws that extend to separation distances of up to 10-20 nm. Comparison with recent experimental observations of ultra-long-ranged vdW interactions in the delamination of graphene from a silicon substrate reveals qualitative agreement with the present theory. The sensitivity of vdW interactions to the substrate response and to the adsorbate characteristic excitation frequency also suggests that adsorption strength can be effectively tuned in experiments, paving the way to an improved control of physical adsorption at the nanoscale.

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

Pulse radiolysis investigation of the reaction of the electronic adduct of bovine serum albumin with oxygen. Polychromatic kinetics of the reaction with adsorbed oxygen

International Nuclear Information System (INIS)

Pribush, A.G.

1986-01-01

The method of pulse radiolysis was used to investigate the reaction of the electronic adduct of bovine serum albumin with oxygen. It was suggested that the disappearance of the electronic adduct of the protein occurs in the course of its interaction with oxygen adsorbed on the globular protein molecule

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.

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 ...

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.

Free radical explosive composition

Science.gov (United States)

Walker, Franklin E.; Wasley, Richard J.

1979-01-01

An improved explosive composition is disclosed and comprises a major portion of an explosive having a detonation velocity between about 1500 and 10,000 meters per second and a minor amount of a getter additive comprising a compound or mixture of compounds capable of capturing or deactivating free radicals or ions under mechanical or electrical shock conditions and which is not an explosive. Exemplary getter additives are isocyanates, olefins and iodine.

Electron spin resonance and electron spin echo modulation studies of Cu(II) ions in the aluminosilicate chabazite: A comparison of Cu(II) cation location and adsorbate interaction with isostructural silicoaluminophosphate-34

International Nuclear Information System (INIS)

Zamadics, M.; Kevan, L.

1992-01-01

This study focuses on Cu(II) ions exchanged in the aluminosilicate zeolite chabazite. The various Cu(II) species formed after dehydration, rehydration, and exposure to adsorbates are characterized by electron spin resonance and electron spin echo modulation spectroscopies. These results are interpreted in terms of Cu(II) ion location and adsorbate interaction. The results of this study are compared to the results found earlier for SAPO-34, chabazite's structural analog from the silicoaluminophosphate group. In a hydrated sample of chabazite the Cu(II) ions are found to be in a near octahedral environment coordinated to three nonequivalent water molecules and three framework oxygens. The most probable location of the Cu(II) ion in a hydrated sample is above the plane of the six-membered ring slightly displaced into the ellipsoidal cavity. A somewhat similar location and coordination is found for Cu(II) ions in H-SAPO-34. A feature common to both CuH-chabazite and CuH-SAPO-34 is the generation of two distinct Cu(II) species upon dehydration. It is found that Cu(II) cations in chabazite interact with the various adsorbate molecules in a similar manner as Cu(II) cation in H-chabazite and three molecules of ethanol and three propanol molecules. Only the Cu(II) ions located in the hexagonal rings after dehydration were found to complex with ethylene. The differences observed in the interaction of the Cu(II) in with water, propanol, and ehtylene between SAPO-34 and chabazite can be related to the differing cation densities of these two materials. 32 refs., 7 figs., 21 tabs

The inverse problem of sensing the mass and force induced by an adsorbate on a beam nanomechanical resonator

Energy Technology Data Exchange (ETDEWEB)

Liu, Yun [Faculty of Information and Automation, Kunming University of Science and Technology, Kunming, Yunnan Province 65005 (China); Zhang, Yin [State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing, 100190 (China)

2016-06-08

The mass sensing superiority of a micro/nanomechanical 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 mechanical resonator sensor on two things: reducing extra experimental equipments and achieving better mass sensing by considering more factors.

Investigating the conformation of polymeric dispersant molecules on nanoparticle surface

International Nuclear Information System (INIS)

Yasin, S.; Luckham, P.F.; Iqbal, T

2016-01-01

Block copolymers are widely used as stabilizers in industrial dispersions. These polymers adsorb on surfaces by an anchor chain and extend by a hydrophilic chain. Scaling model or de Gennes theory has been used to determine the grafting density of the block copolymers. By implementing this theory to the block copolymers, conformation of the polymer molecules as a function of distance between adjacent anchor chains can be determined. The scaling model was applied to a selection of block copolymers (PE/F 103, PE/F 108, NPE1800, Triton X100, Triton X405, Lugalvan BNO12, Hypermer LP1, Hypermer B246 and OLOA 11000) in this study. The cross sectional area sc, distance s (square root of sc) and the Flory radius (end to end dimension of polymer), Rf, for all the polymers was determined. The cross sectional area per PEO (Poly Ethylene Oxide) chain (nm2) was found to be increasing with the size of stabilizing chain. Triton X100 and Lugalvan BNO12 has the smaller stabilizing chains so occupy smaller cross sectional areas whereas PE/F108 and triton X405 have larger number of PEO units and occupy a larger cross sectional area. This shows that stabilizing chain regulates the adsorption amounts that are lower in case of lower number of EO units. The application of de Gennes theory to experimental results suggested brush configuration of adsorbed polymer molecules in case of PE/F 103, PE/F 108, Triton X100, Triton X405, NPE1800, Lugalvan BNO12, Hypermer B246 and OLOA 11000. Whereas, Hypermer LP1 is more likely found to be adsorbed on graphitic carbon black in loops and trains. (author)

Application of high-resolution photoelectron spectroscopy: Vibrational resolved C 1s and O 1s spectra of CO adsorbed on Ni(100)

Energy Technology Data Exchange (ETDEWEB)

Foehlisch, A.; Nilsson, A.; Martensson, N. [Uppsala Univ. (Sweden)] [and others

1997-04-01

There are various effects which determine the line shape of a core-level electron spectrum. These are due to the finite life-time of the core hole, inelastic scattering of the outgoing photoelectron, electronic shake-up and shake-off processes and vibrational excitations. For free atoms and molecules the different contributions to the observed line shapes can often be well separated. For solids, surfaces and adsorbates the line shapes are in general much broader and it has in the past been assumed that no separation of the various contributions can be made. In the present report the authors will show that this is indeed not the case. Surprisingly, the vibrational fine structure of CO adsorbed on Ni(100) can be resolved in the C 1s and O 1s electron spectra. This was achieved by the combination of highly monochromatized soft X-rays from B18.0 with a high resolution Scienta 200 mm photoelectron spectrometer. X-ray photoelectron spectroscopy (XPS) with tunable excitation energy yields as a core level spectroscopy atomic and site-specific information. The presented measurements allow for a determination of internuclear distances and potential energy curves in corehole ionized adsorbed molecules. The authors analysis of the c(2x2) phase CO/Ni(100) on {open_quotes}top{close_quotes} yielded a vibrational splitting of 217 +/- 2 meV for C 1s ionization. For O 1s ionization a splitting of 173 +/- 8 meV was found.

Spot test kit for explosives detection

Science.gov (United States)

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

2014-03-11

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

Nuclear explosives and hydrocarbons

Energy Technology Data Exchange (ETDEWEB)

Cohen, P

1971-10-01

A nuclear explosive 12 in. in diam and producing very little tritium is feasible in France. Such a device would be well adapted for contained nuclear explosions set off for the purpose of hydrocarbon storage or stimulation. The different aspects of setting off the explosive are reviewed. In the particular case of gas storage in a nuclear cavity in granite, it is demonstrated that the dose of irradiation received is extremely small. (18 refs.)

Long-range charge transport in single G-quadruplex DNA molecules

DEFF Research Database (Denmark)

Livshits, Gideon I.; Stern, Avigail; Rotem, Dvir

2014-01-01

DNA and DNA-based polymers are of interest in molecular electronics because of their versatile and programmable structures. However, transport measurements have produced a range of seemingly contradictory results due to differences in the measured molecules and experimental set-ups, and transport......DNA and DNA-based polymers are of interest in molecular electronics because of their versatile and programmable structures. However, transport measurements have produced a range of seemingly contradictory results due to differences in the measured molecules and experimental set......-ups, and transporting significant current through individual DNA-based molecules remains a considerable challenge. Here, we report reproducible charge transport in guanine-quadruplex (G4) DNA molecules adsorbed on a mica substrate. Currents ranging from tens of picoamperes to more than 100 pA were measured in the G4......-DNA over distances ranging from tens of nanometres to more than 100 nm. Our experimental results, combined with theoretical modelling, suggest that transport occurs via a thermally activated long-range hopping between multi-tetrad segments of DNA. These results could re-ignite interest in DNA...

Manipulating individual dichlorotin phthalocyanine molecules on Cu(100) surface at room temperature by scanning tunneling microscopy

International Nuclear Information System (INIS)

Li, Chao; Xiang, Feifei; Wang, Zhongping; Liu, Xiaoqing; Jiang, Danfeng; Wang, Li; Wang, Guang; Zhang, Xueao; Chen, Wei

2014-01-01

Single molecule manipulations have been achieved on dichlorotin phthalocyanine(SnCl 2 Pc) molecules adsorbed on Cu (100) at room temperature. Scanning tunneling microscopy observations directly demonstrate that the individual SnCl 2 Pc molecules can be moved along the [100] direction on Cu(100) surface by employing a scanning tunneling microscope tip fixed at the special position of the molecules. The orientation of the molecule can be switched between two angles of ±28° with respect to the [011] surface direction in the same way. Dependences of the probability of molecular motion on the distances between the tip and the molecules reveal that the mechanism for such manipulation of a SnCl 2 Pc molecule is dominated by the repulsive interactions between the tip and the molecules. With the assistance of this manipulation process, a prototype molecular storage array with molecular orientation as information carrier and an artificial hydrogen bonded supramolecular structure have been constructed on the surface. (paper)

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 explosives...

The concept of bio-corona in modulating the toxicity of engineered nanomaterials (ENM)

International Nuclear Information System (INIS)

Westmeier, Dana; Stauber, Roland H.; Docter, Dominic

2016-01-01

Besides the wide use of engineered nanomaterials (ENM) in technical products, their application spectrum in biotechnology and biomedicine is steadily increasing. In complex physiological environments the physico-chemical properties and the behavior of nanoparticles (NPs) are challenging to characterize. Biomolecules rapidly adsorb to the nanomaterial, leading to the formation of the protein/biomolecule corona, which critically affects the nanomaterials' (patho)biological and technical identities. This formation can trigger an immune response and affect nanoparticles' toxicity and targeting capabilities. In this review, we provide a survey of recent findings on the (protein)corona-nanoparticle interaction and discuss how the corona modulates both cytotoxicity and the immune response as well as to improve the efficacy of targeted delivery of nanocarriers. - Highlights: • “Nanotoxicology” has emerged an autonomous field with an explosive growth. • Nanomaterials adsorb (bio)molecules forming the so-called (bio)molecule corona. • (Fine-)tune of the corona composition could enable new possibilities in nanomedicine.

The concept of bio-corona in modulating the toxicity of engineered nanomaterials (ENM)

Energy Technology Data Exchange (ETDEWEB)

Westmeier, Dana; Stauber, Roland H.; Docter, Dominic, E-mail: docter@uni-mainz.de

2016-05-15

Besides the wide use of engineered nanomaterials (ENM) in technical products, their application spectrum in biotechnology and biomedicine is steadily increasing. In complex physiological environments the physico-chemical properties and the behavior of nanoparticles (NPs) are challenging to characterize. Biomolecules rapidly adsorb to the nanomaterial, leading to the formation of the protein/biomolecule corona, which critically affects the nanomaterials' (patho)biological and technical identities. This formation can trigger an immune response and affect nanoparticles' toxicity and targeting capabilities. In this review, we provide a survey of recent findings on the (protein)corona-nanoparticle interaction and discuss how the corona modulates both cytotoxicity and the immune response as well as to improve the efficacy of targeted delivery of nanocarriers. - Highlights: • “Nanotoxicology” has emerged an autonomous field with an explosive growth. • Nanomaterials adsorb (bio)molecules forming the so-called (bio)molecule corona. • (Fine-)tune of the corona composition could enable new possibilities in nanomedicine.

Nano-sized Adsorbate Structure Formation in Anisotropic Multilayer System

Science.gov (United States)

Kharchenko, Vasyl O.; Kharchenko, Dmitrii O.; Yanovsky, Vladimir V.

2017-05-01

In this article, we study dynamics of adsorbate island formation in a model plasma-condensate system numerically. We derive the generalized reaction-diffusion model for adsorptive multilayer system by taking into account anisotropy in transfer of adatoms between neighbor layers induced by electric field. It will be found that with an increase in the electric field strength, a structural transformation from nano-holes inside adsorbate matrix toward separated nano-sized adsorbate islands on a substrate is realized. Dynamics of adsorbate island sizes and corresponding distributions are analyzed in detail. This study provides an insight into details of self-organization of adatoms into nano-sized adsorbate islands in anisotropic multilayer plasma-condensate systems.

Flow boundary conditions for chain-end adsorbing polymer blends.

Science.gov (United States)

Zhou, Xin; Andrienko, Denis; Delle Site, Luigi; Kremer, Kurt

2005-09-08

Using the phenol-terminated polycarbonate blend as an example, we demonstrate that the hydrodynamic boundary conditions for a flow of an adsorbing polymer melt are extremely sensitive to the structure of the epitaxial layer. Under shear, the adsorbed parts (chain ends) of the polymer melt move along the equipotential lines of the surface potential whereas the adsorbed additives serve as the surface defects. In response to the increase of the number of the adsorbed additives the surface layer becomes thinner and solidifies. This results in a gradual transition from the slip to the no-slip boundary condition for the melt flow, with a nonmonotonic dependence of the slip length on the surface concentration of the adsorbed ends.

Adsorção/dessorção do explosivo tetril em turfa e em argissolo vermelho amarelo Adsorption/desorption of the explosive tetryl in peat and yellow-red argissol

Directory of Open Access Journals (Sweden)

Sandra Zago Falone

2004-12-01

Full Text Available This paper presents the study of adsorption/desorption of the explosive tetryl (2,4,6-trinitrophenylmethyl-nitramine in different matrices, such as in natura soil, roasted soil, humic acid of soil, in natura peat, roasted peat and humic acid of peat. The aim of the study is to evaluate the interaction capacity of those matrices with the explosive. The analytic technique used was HPLC (high performance liquid chromatography, with UV-detection at 230 nm. The Freundlich isotherms were utilized for the mathematical treatment of the data. The results indicated that in natura soil and in natura peat (with organic substances are excellent matrices for the retention of tetryl, adsorbing it and keeping it immovable, preventing it from contaminating the groundwater. The largest adsorption of the explosive ocurred in in natura soil, while the smallest desorption was observed in in natura peat. After the calcination of the matrices, the smallest adsorption was observed, indicating that the retention occurs in the organic substance.

Explosion metal welding

International Nuclear Information System (INIS)

Popoff, A.A.

1976-01-01

Process parameters pertaining to welding similar and dissimilar metals using explosives are reviewed. The discussion centers on the interrelationship of physical parameters which play a part in achieving desirable metallurgical results. Present activities in explosion metal welding at LASL are presented and shown how they related to the interests of the ERDA community

Chemical Detection Based on Adsorption-Induced and Photo-Induced Stresses in MEMS Devices

Energy Technology Data Exchange (ETDEWEB)

Datskos, P.G.

1999-04-05

Recently there has been an increasing demand to perform real-time in-situ chemical detection of hazardous materials, contraband chemicals, and explosive chemicals. Currently, real-time chemical detection requires rather large analytical instrumentation that are expensive and complicated to use. The advent of inexpensive mass produced MEMS (micro-electromechanical systems) devices opened-up new possibilities for chemical detection. For example, microcantilevers were found to respond to chemical stimuli by undergoing changes in their bending and resonance frequency even when a small number of molecules adsorb on their surface. In our present studies, we extended this concept by studying changes in both the adsorption-induced stress and photo-induced stress as target chemicals adsorb on the surface of microcantilevers. For example, microcantilevers that have adsorbed molecules will undergo photo-induced bending that depends on the number of absorbed molecules on the surface. However, microcantilevers that have undergone photo-induced bending will adsorb molecules on their surfaces in a distinctly different way. Depending on the photon wavelength and microcantilever material, the microcantilever can be made to bend by expanding or contracting the irradiated surface. This is important in cases where the photo-induced stresses can be used to counter any adsorption-induced stresses and increase the dynamic range. Coating the surface of the microstructure with a different material can provide chemical specificity for the target chemicals. However, by selecting appropriate photon wavelengths we can change the chemical selectivity due to the introduction of new surface states in the MEMS device. We will present and discuss our results on the use of adsorption-induced and photo-induced bending of microcantilevers for chemical detection.

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.

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.

Sensitivity to friction for primary explosives.

Science.gov (United States)

Matyáš, Robert; Šelešovský, Jakub; Musil, Tomáš

2012-04-30

The sensitivity to friction for a selection of primary explosives has been studied using a small BAM friction apparatus. The probit analysis was used for the construction of a sensitivity curve for each primary explosive tested. Two groups of primary explosives were chosen for measurement (a) the most commonly used industrially produced primary explosives (e.g. lead azide, tetrazene, dinol, lead styphnate) and (b) the most produced improvised primary explosives (e.g. triacetone triperoxide, hexamethylenetriperoxide diamine, mercury fulminate, acetylides of heavy metals). A knowledge of friction sensitivity is very important for determining manipulation safety for primary explosives. All the primary explosives tested were carefully characterised (synthesis procedure, shape and size of crystals). The sensitivity curves obtained represent a unique set of data, which cannot be found anywhere else in the available literature. Copyright © 2012 Elsevier B.V. All rights reserved.

Zirconium hydride containing explosive composition

Science.gov (United States)

Walker, Franklin E.; Wasley, Richard J.

1981-01-01

An improved explosive composition is disclosed and comprises a major portion of an explosive having a detonation velocity between about 1500 and 10,000 meters per second and a minor amount of a donor additive comprising a non-explosive compound or mixture of non-explosive compounds which when subjected to an energy fluence of 1000 calories/cm.sup.2 or less is capable of releasing free radicals each having a molecular weight between 1 and 120. Exemplary donor additives are dibasic acids, polyamines and metal hydrides.

Close-in airblast from underground explosions

Energy Technology Data Exchange (ETDEWEB)

Vortman, L J [Sandia Laboratories, Albuquerque, NM (United States)

1970-05-15

Air overpressures as a function of time have been measured from surface zero to about 170 ft/lb{sup 1/3} along the ground from nuclear and chemical explosions. Charge depths varied from the surface to depths below which explosion gases are contained. A ground-shock-induced air pressure pulse is clearly distinguishable from the pulse caused by venting gases. Measured peak overpressures show reasonable agreement with the theoretical treatment by Monta. In a given medium the suppression of blast with explosion burial depth is a function of the relative distance at which the blast is observed. Rates of suppression of peak overpressure with charge burial are different for the two pulses. Rates are determined for each pulse over the range of distances at which measurements have been made of air overpressure from chemical explosions in several media. Nuclear data are available from too few shots for similar dependence on burial depth and distance to be developed, but it is clear that the gas venting peak overpressure from nuclear explosions is much more dependent on medium than that from chemical explosions. For above-ground explosions, experiment has shown that airblast from a I-kiloton nuclear explosion is equal to that from a 0.5-kiloton TNT explosion. Data on ground-shock-induced airblast is now sufficient to show that a similar relationship may exist for buried explosions. Because of medium dependence of the gas venting pulse from nuclear explosions, data from additional nuclear events will be required before a chemical/nuclear airblast equivalence can be determined for the gas-venting pulse. (author)

Combination of rice husk and coconut shell activated adsorbent to adsorb Pb(II) ionic metal and it’s analysis using solid-phase spectrophotometry (sps)

Science.gov (United States)

Rohmah, D. N.; Saputro, S.; Masykuri, M.; Mahardiani, L.

2018-03-01

The purpose of this research was to know the effect and determine the mass comparation which most effective combination between rice husk and coconut shell activated adsorbent to adsorb Pb (II) ion using SPS method. This research used experimental method. Technique to collecting this datas of this research is carried out by several stages, which are: (1) carbonization of rice husk and coconut shell adsorbent using muffle furnace at a temperature of 350°C for an hour; (2) activation of the rice husk and coconut shell adsorbent using NaOH 1N and ZnCl2 15% activator; (3) contacting the adsorbent of rice husk and coconut shell activated adsorbent with liquid waste simulation of Pb(II) using variation comparison of rice husk and coconut shell, 1:0; 0:1; 1:1; 2:1; 1:2; (4) analysis of Pb(II) using Solid-Phase Spectrophotometry (SPS); (5) characterization of combination rice husk and coconut shell activated adsorbent using FTIR. The result of this research show that the combined effect of combination rice husk and coconut shell activated adsorbent can increase the ability of the adsorbent to absorb Pb(II) ion then the optimum adsorbent mass ratio required for absorbing 20 mL of Pb(II) ion with a concentration of 49.99 µg/L is a ratio of 2:1 with the absorption level of 97,06%Solid-Phase Spectrophotometry (SPS) is an effective method in the level of µg/L, be marked with the Limit of Detection (LOD) of 0.03 µg/L.

Diffusion Monte Carlo simulations of gas phase and adsorbed D2-(H2)n clusters

Science.gov (United States)

Curotto, E.; Mella, M.

2018-03-01

We have computed ground state energies and analyzed radial distributions for several gas phase and adsorbed D2(H2)n and HD(H2)n clusters. An external model potential designed to mimic ionic adsorption sites inside porous materials is used [M. Mella and E. Curotto, J. Phys. Chem. A 121, 5005 (2017)]. The isotopic substitution lowers the ground state energies by the expected amount based on the mass differences when these are compared with the energies of the pure clusters in the gas phase. A similar impact is found for adsorbed aggregates. The dissociation energy of D2 from the adsorbed clusters is always much higher than that of H2 from both pure and doped aggregates. Radial distributions of D2 and H2 are compared for both the gas phase and adsorbed species. For the gas phase clusters, two types of hydrogen-hydrogen interactions are considered: one based on the assumption that rotations and translations are adiabatically decoupled and the other based on nonisotropic four-dimensional potential. In the gas phase clusters of sufficiently large size, we find the heavier isotopomer more likely to be near the center of mass. However, there is a considerable overlap among the radial distributions of the two species. For the adsorbed clusters, we invariably find the heavy isotope located closer to the attractive interaction source than H2, and at the periphery of the aggregate, H2 molecules being substantially excluded from the interaction with the source. This finding rationalizes the dissociation energy results. For D2-(H2)n clusters with n ≥12 , such preference leads to the desorption of D2 from the aggregate, a phenomenon driven by the minimization of the total energy that can be obtained by reducing the confinement of (H2)12. The same happens for (H2)13, indicating that such an effect may be quite general and impact on the absorption of quantum species inside porous materials.

A Study On Dispersion Stability Of Nickel Nanoparticles Synthesized By Wire Explosion In Liquid Media

Directory of Open Access Journals (Sweden)

Kim C.K.

2015-06-01

Full Text Available In this study, nickel nanoparticles were synthesized in ethanol using portable pulsed wire evaporation, which is a one-step physical method. From transmission electron microscopy images, it was found that the Ni nanoparticles exhibited a spherical shape with an average diameter of 7.3 nm. To prevent aggregation of the nickel nanoparticles, a polymer surfactant was added into the ethanol before the synthesis of nickel nanoparticles, and adsorbed on the freshly synthesized nickel nanoparticles during the wire explosion. The dispersion stability of the prepared nickel nanofluids was investigated by zeta-potential analyzer and Turbiscan optical analyzer. As a result, the optimum concentration of polymer surfactant to be added was suggested for the maximized dispersion stability of the nickel nanofluids.

The influence of the electronic structure of adsorbate-substrate complexes on photoisomerization ability

International Nuclear Information System (INIS)

Bronner, Christopher; Schulze, Michael; Hagen, Sebastian; Tegeder, Petra

2012-01-01

We use time-resolved two-photon photoemission to study two molecular photoswitches at the Au(111) surface, namely azobenzene and its derivative tetra-tert-butyl-azobenzene (TBA). Electronic states located at the substrate-adsorbate interface are found to be a sensitive probe for the photoisomerization of TBA. In contrast to TBA, azobenzene loses its switching ability at the Au(111) surface. Besides the different adsorption geometries of both molecules, we partly attribute the quenching in the case of azobenzene to a shift of the highest occupied molecular orbital (HOMO) with respect to the gold d-bands, which renders the hole transfer involved in the photoisomerization mechanism of TBA inefficient. (paper)

Removal of adsorbent particles od copper ions by Jet flotation

International Nuclear Information System (INIS)

Santander, M.; Tapia, P.; Pavez, O.; Valderrama, L.; Guzman, D.

2009-01-01

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

8. Peaceful uses of nuclear explosions

International Nuclear Information System (INIS)

Musilek, L.

1992-01-01

The chapter deals with peaceful uses of nuclear explosions. Described are the development of the underground nuclear explosion, properties of radionuclides formed during the explosion, their distribution, the release of radioactive products of underground nuclear explosions into the air, their propagation in the atmosphere, and fallout in the landscape. (Z.S.). 1 tab., 8 figs., 19 refs

Making Molecular Balloons in Laser-Induced Explosive Boiling of Polymer Solutions

International Nuclear Information System (INIS)

Leveugle, Elodie; Sellinger, Aaron; Fitz-Gerald, James M.; Zhigilei, Leonid V.

2007-01-01

The effect of the dynamic molecular rearrangements leading to compositional segregation is revealed in coarse-grained molecular dynamics simulations of short pulse laser interaction with a polymer solution in a volatile matrix. An internal release of matrix vapor at the onset of the explosive boiling of the overheated liquid is capable of pushing polymer molecules to the outskirts of a transient bubble, forming a polymer-rich surface layer enclosing the volatile matrix material. The results explain unexpected 'deflated balloon' structures observed in films deposited by the matrix-assisted pulsed laser evaporation technique

Single-Molecule Rotational Switch on a Dangling Bond Dimer Bearing.

Science.gov (United States)

Godlewski, Szymon; Kawai, Hiroyo; Kolmer, Marek; Zuzak, Rafał; Echavarren, Antonio M; Joachim, Christian; Szymonski, Marek; Saeys, Mark

2016-09-27

One of the key challenges in the construction of atomic-scale circuits and molecular machines is to design molecular rotors and switches by controlling the linear or rotational movement of a molecule while preserving its intrinsic electronic properties. Here, we demonstrate both the continuous rotational switching and the controlled step-by-step single switching of a trinaphthylene molecule adsorbed on a dangling bond dimer created on a hydrogen-passivated Ge(001):H surface. The molecular switch is on-surface assembled when the covalent bonds between the molecule and the dangling bond dimer are controllably broken, and the molecule is attached to the dimer by long-range van der Waals interactions. In this configuration, the molecule retains its intrinsic electronic properties, as confirmed by combined scanning tunneling microscopy/spectroscopy (STM/STS) measurements, density functional theory calculations, and advanced STM image calculations. Continuous switching of the molecule is initiated by vibronic excitations when the electrons are tunneling through the lowest unoccupied molecular orbital state of the molecule. The switching path is a combination of a sliding and rotation motion over the dangling bond dimer pivot. By carefully selecting the STM conditions, control over discrete single switching events is also achieved. Combined with the ability to create dangling bond dimers with atomic precision, the controlled rotational molecular switch is expected to be a crucial building block for more complex surface atomic-scale devices.

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, (c...

Determination of lateral interactions between NO molecules on Rh(111)

International Nuclear Information System (INIS)

Hagelaar, J H A; Flipse, C F J; Jansen, A P J

2007-01-01

In this study, the STM was used to locally study the adsorption of NO on a Rh(111) single crystal. Three new structures were identified. At 200 K, patches of the (4 x 2)-2NO and an unreported (2 x 2)-2NO structure were found at about 0.50ML coverage. Higher exposure gave rise to a (2 x 2)-3NO structure with all molecules adsorbed in the hcp sites. At 5K, a (4 x 4)-1NO structure was observed. The large separation between the molecules can only arise from repulsive interactions over a distance of at least four times the lattice constant (11 A). Here the interaction is estimated to be of the order of ∼10K or ∼0.1 kJ/mol. Dynamic Monte Carlo simulations taking into account adsorption, diffusion and pairwise interactions between adsorbates were used to fit the lateral interaction for the next-next nearest neighbor to the patched STM topograph at 200K for 0.50ML coverage. The value was determined to be 2 kJ/mol. Using pairwise interactions only (2 x 2)-3NO structure could not be explained. It might therefore be necessary to include three-particle interactions. Recent DFT calculations support this idea by showing attractive three-particle interactions

Idaho Explosives Detection System

International Nuclear Information System (INIS)

Reber, Edward L.; Blackwood, Larry G.; Edwards, Andrew J.; Jewell, J. Keith; Rohde, Kenneth W.; Seabury, Edward H.; Klinger, Jeffery B.

2005-01-01

The Idaho Explosives Detection System was developed at the Idaho National Laboratory (INL) to respond to threats imposed by delivery trucks potentially carrying explosives into military bases. A full-scale prototype system has been built and is currently undergoing testing. The system consists of two racks, one on each side of a subject vehicle. Each rack includes a neutron generator and an array of NaI detectors. The two neutron generators are pulsed and synchronized. A laptop computer controls the entire system. The control software is easily operable by minimally trained staff. The system was developed to detect explosives in a medium size truck within a 5-min measurement time. System performance was successfully demonstrated with explosives at the INL in June 2004 and at Andrews Air Force Base in July 2004

Idaho Explosives Detection System

Energy Technology Data Exchange (ETDEWEB)

Reber, Edward L. [Idaho National Laboratory, 2525 N. Freemont Ave., Idaho Falls, ID 83415-2114 (United States)]. E-mail: reber@inel.gov; Blackwood, Larry G. [Idaho National Laboratory, 2525 N. Freemont Ave., Idaho Falls, ID 83415-2114 (United States); Edwards, Andrew J. [Idaho National Laboratory, 2525 N. Freemont Ave., Idaho Falls, ID 83415-2114 (United States); Jewell, J. Keith [Idaho National Laboratory, 2525 N. Freemont Ave., Idaho Falls, ID 83415-2114 (United States); Rohde, Kenneth W. [Idaho National Laboratory, 2525 N. Freemont Ave., Idaho Falls, ID 83415-2114 (United States); Seabury, Edward H. [Idaho National Laboratory, 2525 N. Freemont Ave., Idaho Falls, ID 83415-2114 (United States); Klinger, Jeffery B. [Idaho National Laboratory, 2525 N. Freemont Ave., Idaho Falls, ID 83415-2114 (United States)

2005-12-15

The Idaho Explosives Detection System was developed at the Idaho National Laboratory (INL) to respond to threats imposed by delivery trucks potentially carrying explosives into military bases. A full-scale prototype system has been built and is currently undergoing testing. The system consists of two racks, one on each side of a subject vehicle. Each rack includes a neutron generator and an array of NaI detectors. The two neutron generators are pulsed and synchronized. A laptop computer controls the entire system. The control software is easily operable by minimally trained staff. The system was developed to detect explosives in a medium size truck within a 5-min measurement time. System performance was successfully demonstrated with explosives at the INL in June 2004 and at Andrews Air Force Base in July 2004.

Properties and selection criteria for adsorbents

International Nuclear Information System (INIS)

Wirth, H.

1976-01-01

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

Trace explosives sensor testbed (TESTbed)

Science.gov (United States)

Collins, Greg E.; Malito, Michael P.; Tamanaha, Cy R.; Hammond, Mark H.; Giordano, Braden C.; Lubrano, Adam L.; Field, Christopher R.; Rogers, Duane A.; Jeffries, Russell A.; Colton, Richard J.; Rose-Pehrsson, Susan L.

2017-03-01

A novel vapor delivery testbed, referred to as the Trace Explosives Sensor Testbed, or TESTbed, is demonstrated that is amenable to both high- and low-volatility explosives vapors including nitromethane, nitroglycerine, ethylene glycol dinitrate, triacetone triperoxide, 2,4,6-trinitrotoluene, pentaerythritol tetranitrate, and hexahydro-1,3,5-trinitro-1,3,5-triazine. The TESTbed incorporates a six-port dual-line manifold system allowing for rapid actuation between a dedicated clean air source and a trace explosives vapor source. Explosives and explosives-related vapors can be sourced through a number of means including gas cylinders, permeation tube ovens, dynamic headspace chambers, and a Pneumatically Modulated Liquid Delivery System coupled to a perfluoroalkoxy total-consumption microflow nebulizer. Key features of the TESTbed include continuous and pulseless control of trace vapor concentrations with wide dynamic range of concentration generation, six sampling ports with reproducible vapor profile outputs, limited low-volatility explosives adsorption to the manifold surface, temperature and humidity control of the vapor stream, and a graphical user interface for system operation and testing protocol implementation.

Synthesis of Zn-MOF incorporating titanium-hydrides as active sites binding H{sub 2} molecules

Energy Technology Data Exchange (ETDEWEB)

Kim, Jongsik, E-mail: jkim40@nd.edu [Department of Chemical and Biomolecular Engineering, University of Notre Dame, 182, Fitzpatrick Hall, Notre Dame, IN 46556 (United States); Ok Kim, Dong; Wook Kim, Dong; Sagong, Kil [Hanwha Chemical Research & Development Center, 6, Shinseong-dong, Yuseong-gu, Daejeon 305-804 (Korea, Republic of)

2015-10-15

This paper describes the synthetic effort for a Zn-MOF imparting Ti-H as a preferential binding site potentially capturing H{sub 2} molecules via Kubas-type interaction. The formation mechanism of Ti-H innate to the final material was potentially demonstrated to follow a radical dissociation rather than a β-hydrogen elimination and a C-H reductive elimination. - Graphical abstract: This study details the synthesis and the formation mechanism of Zn-MOF adsorbent site-isolating TiH{sub 3} that can potentially capture H{sub 2} molecules via Kubas-binding mechanism. - Highlights: • OH-functionalized Zn-MOF was employed as a reactive template to site-isolate TiH{sub 3}. • This MOF was post-synthetically modified using a tetracyclohexyl titanium (IV). • This intermediate was hydrogenolyzed to change ligand from cyclohexyl to hydride. • Formation mechanism of TiH{sub 3} was investigated via two control GC–MS experiments. • Final Zn-MOF potentially site-isolating TiH{sub 3} species was used as a H{sub 2} adsorbent.

Conformational Explosion: Understanding the Complexity of the Para-Dialkylbenzene Potential Energy Surfaces

Science.gov (United States)

Mishra, Piyush; Hewett, Daniel M.; Zwier, Timothy S.

2017-06-01

This talk focuses on the single-conformation spectroscopy of small-chain para-dialkylbenzenes. This work builds on previous studies from our group on long-chain n-alkylbenzenes that identified the first folded structure in octylbenzene. The dialkylbenzenes are representative of a class of molecules that are common components of coal and aviation fuel and are known to be present in vehicle exhaust. We bring the molecules para-diethylbenzene, para-dipropylbenzene and para-dibutylbenzene into the gas phase and cool the molecules in a supersonic expansion. The jet-cooled molecules are then interrogated using laser-induced fluorescence excitation, fluorescence dip IR spectroscopy (FDIRS) and dispersed fluorescence. The LIF spectra in the S_{0}-S_{1} origin region show dramatic increases in the number of resolved transitions with increasing length of alkyl chains, reflecting an explosion in the number of unique low-energy conformations formed when two independent alkyl chains are present. Since the barriers to isomerization of the alkyl chain are similar in size, this results in an 'egg carton' shape to the potential energy surface. We use a combination of electronic frequency shift and alkyl CH stretch infrared spectra to generate a consistent set of conformational assignments.

Detection and light enhancement of glucose oxidase adsorbed on porous silicon microcavities

Energy Technology Data Exchange (ETDEWEB)

Palestino, Gabriela [GES-UMR 5650, CNRS-Universite Montpellier II, Montpellier (France); Facultad de Ciencias Quimicas, Universidad Autonoma de San Luis Potosi, San Luis Potosi (Mexico); Martin, Marta; Legros, Rene; Cloitre, Thierry; Gergely, Csilla [GES-UMR 5650, CNRS-Universite Montpellier II, Montpellier (France); Agarwal, Vivechana [CIICAP, Universidad Autonoma del Estado de Morelos, Cuernavaca (Mexico); Zimanyi, Laszlo [EA4203, Faculte d' Odontologie, Universite Montpellier I, Montpellier (France); Institute of Biophysics, Biological Research Center, Hungarian Academy of Sciences, Szeged (Hungary)

2009-07-15

Porous silicon (PSi) structure is used as support material to detect protein infiltration and to induce fluorescence and second harmonic light enhancement from glucose oxidase (GOX). Functionalization and protein infiltration is monitored by specular reflectometry. Optical response enhancement of PSi microcavity structures compared to PSi single layers or Bragg mirrors is observed, when GOX is impregnated. Penetration of organic molecules along the PSi microcavity structure is demonstrated by energy dispersive X-ray profile. Enhanced fluorescence emission of GOX when adsorbed on PSi microcavity is evidenced by multi-photon microscopy (MPM). Second harmonic light generation is observed at some particular pores of PSi and subsequent resonance enhancement of the signal arising from the GOX adsorbed within the pores is detected. Our work evidences an improved device functionality of GOX-PSi microcavities due to strongly confined and localized light emission within these structures. This opens the way towards the application of PSi microcavity structures as amended biosensors based on their locally enhanced optical response. The second main achievement lies in the novelty of the used techniques. In contrast to the specular reflectometry used to monitor the macroscopic optical response of PSi structures, MPM presents a valuable alternative microscopic technique probing individual pores. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Ca-Embedded C2N: an efficient adsorbent for CO2 capture.

Science.gov (United States)

Liu, Yuzhen; Meng, Zhaoshun; Guo, Xiaojian; Xu, Genjian; Rao, Dewei; Wang, Yuhui; Deng, Kaiming; Lu, Ruifeng

2017-10-25

Carbon dioxide as a greenhouse gas causes severe impacts on the environment, whereas it is also a necessary chemical feedstock that can be converted into carbon-based fuels via electrochemical reduction. To efficiently and reversibly capture CO 2 , it is important to find novel materials for a good balance between adsorption and desorption. In this study, we performed first-principles calculations and grand canonical Monte Carlo (GCMC) simulations, to systematically study metal-embedded carbon nitride (C 2 N) nanosheets for CO 2 capture. Our first-principles results indicated that Ca atoms can be uniformly trapped in the cavity center of C 2 N structure, while the transition metals (Sc, Ti, V, Cr, Mn, Fe, Co) are favorably embedded in the sites off the center of the cavity. The determined maximum number of CO 2 molecules with strong physisorption showed that Ca-embedded C 2 N monolayer is the most promising CO 2 adsorbent among all considered metal-embedded materials. Moreover, GCMC simulations revealed that at room temperature the gravimetric density for CO 2 adsorbed on Ca-embedded C 2 N reached 50 wt% at 30 bar and 23 wt% at 1 bar, higher than other layered materials, thus providing a satisfactory system for the CO 2 capture and utilization.

Mixed-matrix membrane adsorbers for protein separation

NARCIS (Netherlands)

Avramescu, M.E.; Borneman, Z.; Wessling, M.

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

Collective effects, relaxation and localization of hole levels in atoms, molecules, solids, and adsorbates

International Nuclear Information System (INIS)

Wendin, G.

1979-01-01

Recent progress in descriptions of photoelectron spectra is reviewed with emphasis on cases where the one-electron and quasi-particle approximations break down and the hole level becomes spread over a number of discrete lines or a continuum or both. Unifying aspects and similarities between interaction processes in atoms, molecules and solids are stressed. 38 references

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

International Nuclear Information System (INIS)

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

Femtosecond Laser Fabricated Ag@Au and Cu@Au Alloy Nanoparticles for Surface Enhanced Raman Spectroscopy Based Trace Explosives Detection

Directory of Open Access Journals (Sweden)

Moram Sree Satya Bharati

2018-03-01

Full Text Available Herein we present results from our detailed studies on the fabrication of Ag@Au and Cu@Au alloy nanoparticles (NPs using the femtosecond laser ablation in liquid technique. The NPs were obtained by ablating the pure Ag, Cu targets (bulk in HAuCl4 (5 mM solution. The absorption properties of the obtained NPs colloids were characterized using UV-Visible absorption spectrometer and their size, shape, and crystallinity were investigated using the XRD, FESEM and TEM techniques. The fabricated NPs were utilized for sensing of explosive molecules such as 2,4,6-trinitrophenol (PA, 2,4-dinitrotoluene (DNT and a common dye methylene blue (MB using the surface enhanced Raman spectroscopy (SERS technique. The detection limit in terms of weight was as low as few nano-grams in the case of nitroaromatic explosive compounds (PA, DNT and few picograms in the case of a common dye molecule (MB. Typical enhancement factors achieved were estimated to be ~104, ~105, and ~107, respectively, for PA, DNT, and MB. The significance of the present work lies in exploring the performance of the prepared NPs being used as SERS substrates for explosives detection using a portable Raman instrument. Such capability enables one to carry the spectrometer to the point of interest in the field and evaluate any hazardous samples within a short period of time.

Thermodynamics of gas adsorption on solid adsorbents

International Nuclear Information System (INIS)

Budrugeac, P.

1979-01-01

Starting with several hypotheses about the adsorbtion system and the adsorption phenomenon, a thermodynamic treatment of gas adsorption on solid adsorbants is presented. The relationships for determination from isotherms and calorimetric data of thermodynamic functions are derived. The problem of the phase changes in adsorbed layer is discussed. (author)

R-22 vapor explosions

International Nuclear Information System (INIS)

Anderson, R.P.; Armstrong, D.R.

1977-01-01

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

Parametric Explosion Spectral Model

Energy Technology Data Exchange (ETDEWEB)

Ford, S R; Walter, W R

2012-01-19

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

Expediency of application of explosion-relief constructions to ensure explosion resistance of production buildings

Directory of Open Access Journals (Sweden)

Lyapin Anton

2016-01-01

Full Text Available The article presents a model of economic evaluation and selection of explosion-relief constructions (ERC, as well as determination of explosion protection efficiency of buildings and structures provided on a stage of construction. It has been shown that definition of economic efficiency of ERС is the evaluation of its application for buildings with remote or automatically controlled production. It has been determined that an important role in design of explosive industrial facilities is played by selection of the economically feasible and effective materials for ERC. When selecting materials it is necessary to consider probability and yield of explosions. Necessity to create the methods allow considering such probability has been revealed.

Explosives 92. Conference proceedings

Energy Technology Data Exchange (ETDEWEB)

Farnfield, R.A. (ed.)

1992-01-01

17 papers are presented. Topics covered include: the POG system - a new concept in the use of ANFO; demolition of a motorway bridge; presplit and smooth blasting; VIBReX - a predictive code for assessing the effect of blast design on ground vibration; ground vibrations from blasting; digital seismographs; human response to blasting and the effects on planning conditions; landform construction by restoration blasting; use of small diameter explosives; efficient priming; safety management in the explosives industry; and the law on packaging of explosives. Two papers have been abstracted separately.

Problems in the theory of point explosions

Science.gov (United States)

Korobeinikov, V. P.

The book is concerned with the development of the theory of point explosions, which is relevant to the study of such phenomena as the initiation of detonation, high-power explosions, electric discharges, cosmic explosions, laser blasts, and hypersonic aerodynamics. The discussion covers the principal equations and the statement of problems; linearized non-self-similar one-dimensional problems; spherical, cylindrical, and plane explosions with allowance for counterpressure under conditions of constant initial density; explosions in a combustible mixture of gases; and point explosions in inhomogeneous media with nonsymmetric energy release. Attention is also given to point explosions in an electrically conducting gas with allowance for the effect of the magnetic field and to the propagation of perturbations from solar flares.

Adatom Bond Dissociation in the Collision Between an Adsorbed Atom and Incident Diatomic Molecule: A Classical Trajectory Study

International Nuclear Information System (INIS)

Bayhan, U.

2004-01-01

The collisional dissociation of the Atom-Surface bond in the diatomic molecule (gas) / atom (ads) collision taking place on a bcc-structure surface have been studied by classical trajectory methods over the collision energy ranges and the attractive well depth of the diatomic molecule (gas) / atom (ads) interactions

Performance of adsorbent-embedded heat exchangers using binder-coating method

KAUST Repository

Li, Ang; Thu, Kyaw; Ismail, Azhar Bin; Shahzad, Muhammad Wakil; Ng, Kim Choon

2016-01-01

The performance of adsorption (AD) chillers or desalination cycles is dictated by the rates of heat and mass transfer of adsorbate in adsorbent-packed beds. Conventional granular-adsorbent, packed in fin-tube heat exchangers, suffered from poor heat

The effect of the adsorbate layer on the work function reduction of gold substrates under external electric fields

Science.gov (United States)

He, Xiang; Cheng, Feng; Chen, Zhao-Xu

2017-12-01

The interface interaction between the dimethyl sulfide (DMS) molecule and the gold substrate under external electric fields is investigated by density functional theory method. The polarized DMS adsorbate reduces the work function of the gold substrate while the induced substrate dipole upon the adsorption slightly increases the work function. The DMS layer partially shields the Au(111) substrate from the electric fields and the vacuum level of DMS/Au(111) shifts less than of Au(111) in consequence. Under electric fields pointing outward from the Au(111) surface, both the reduction of work function and the adsorption of DMS molecule are enhanced on the surface. We also suggest the possible application of the field-effect transistor (FET) sensor with gold gate for detecting DMS molecule by utilizing the reduction of substrate work function upon adsorption. The effects of coverage and electric field on the theoretical sensitivity of the sensor are also discussed.

Photoemission spectroscopy of surfaces and adsorbates

International Nuclear Information System (INIS)

Chiang, T.C.; Kaindl, G.; Himpsel, F.J.; Eastman, D.E.

1982-01-01

Core level photoelectron spectroscopy is providing new information concerning the electronic properties of adsorbates and surfaces. Several examples will be discussed, including studies of adsorbed rare gas submonolayers and multilayers as well as clean metal surfaces. For rare gas multilayers adsorbed on metal surfaces, the photoelectrons and Auger electrons exhibit well-resolved increases in kinetic energy with decreasing distance between the excited atom and the substrate, allowing a direct labeling of the layers. These energy shifts are mainly due to the substrate screening effects, and can be described well by an image-charge model. For a Kr/Xe bilayer system prepared by first coating a Pd substrate with a monolayer of Kr and then overcoating with a layer of Xe, a thermally activated layer inversion process is observed when the temperature is raised, with Xe coming in direct contact with the substrate. For rare gas submonolayers adsorbed on the Al(111) surface, coverage-dependent core level shift and work function measurements provide information about the adatom spatial distributions, polarizabilities, and dipole moments for the ground and excited states. We have also studied the 2p core level shifts for a clean Al(001) surface relative to the bulk. The shifts have a large contribution from the initial-state effects

Safety engineering experiments of explosives

Energy Technology Data Exchange (ETDEWEB)

Ishikawa, Noboru

1987-07-24

The outline of large scale experiments carried out every year since 1969 to obtain fundamental data and then establish the safety engineering standards concerning the manufacturing, storage and transportation, etc. of all explosives was described. Because it becomes recently difficult to ensure the safety distance in powder magazines and powder plants, the sandwich structure with sand is thought to be suitable as the neighboring barrier walls. The special vertical structure for embankments to provide against a emergency explosion is effective to absorb the blast. Explosion behaviors such as initiating sensitivity, detonation, sympathetic detonation, and shock occurence of the ANFO explosives in place of dynamite and the slurry explosives were studied. The safety engineering standards for the manufacturing and application of explosives were studied to establish because accidents by tabacco fire are not still distinguished. Much data concerning early stage fire fighting, a large quantity of flooding and shock occurence from a assumption of ignition during machining in the propellants manufacturing plant, could be obtained. Basic studies were made to prevent pollution in blasting sites. Collected data are utilized for the safety administration after sufficient discussion. (4 figs, 2 tabs, 3 photos, 17 refs)

Sensitivity to friction for primary explosives

International Nuclear Information System (INIS)

Matyáš, Robert; Šelešovský, Jakub; Musil, Tomáš

2012-01-01

Highlights: ► The friction sensitivity of 14 samples of primary explosives was determined. ► The same apparatus (small scale BAM) and the same method (probit analysis) was used. ► The crystal shapes and sizes were documented with microscopy. ► Almost all samples are less sensitive than lead azide, which is commercially used. ► The organic peroxides (TATP, DADP, HMTD) are not as sensitive as often reported. - Abstract: The sensitivity to friction for a selection of primary explosives has been studied using a small BAM friction apparatus. The probit analysis was used for the construction of a sensitivity curve for each primary explosive tested. Two groups of primary explosives were chosen for measurement (a) the most commonly used industrially produced primary explosives (e.g. lead azide, tetrazene, dinol, lead styphnate) and (b) the most produced improvised primary explosives (e.g. triacetone triperoxide, hexamethylenetriperoxide diamine, mercury fulminate, acetylides of heavy metals). A knowledge of friction sensitivity is very important for determining manipulation safety for primary explosives. All the primary explosives tested were carefully characterised (synthesis procedure, shape and size of crystals). The sensitivity curves obtained represent a unique set of data, which cannot be found anywhere else in the available literature.

Sensitivity to friction for primary explosives

Energy Technology Data Exchange (ETDEWEB)

Matyas, Robert, E-mail: robert.matyas@upce.cz [Institute of Energetic Materials, Faculty of Chemical Technology, University of Pardubice, Pardubice 532 10 (Czech Republic); Selesovsky, Jakub; Musil, Tomas [Institute of Energetic Materials, Faculty of Chemical Technology, University of Pardubice, Pardubice 532 10 (Czech Republic)

2012-04-30

Highlights: Black-Right-Pointing-Pointer The friction sensitivity of 14 samples of primary explosives was determined. Black-Right-Pointing-Pointer The same apparatus (small scale BAM) and the same method (probit analysis) was used. Black-Right-Pointing-Pointer The crystal shapes and sizes were documented with microscopy. Black-Right-Pointing-Pointer Almost all samples are less sensitive than lead azide, which is commercially used. Black-Right-Pointing-Pointer The organic peroxides (TATP, DADP, HMTD) are not as sensitive as often reported. - Abstract: The sensitivity to friction for a selection of primary explosives has been studied using a small BAM friction apparatus. The probit analysis was used for the construction of a sensitivity curve for each primary explosive tested. Two groups of primary explosives were chosen for measurement (a) the most commonly used industrially produced primary explosives (e.g. lead azide, tetrazene, dinol, lead styphnate) and (b) the most produced improvised primary explosives (e.g. triacetone triperoxide, hexamethylenetriperoxide diamine, mercury fulminate, acetylides of heavy metals). A knowledge of friction sensitivity is very important for determining manipulation safety for primary explosives. All the primary explosives tested were carefully characterised (synthesis procedure, shape and size of crystals). The sensitivity curves obtained represent a unique set of data, which cannot be found anywhere else in the available literature.

Single-Molecule Imaging with X-Ray Free-Electron Lasers: Dream or Reality?

KAUST Repository

Fratalocchi, Andrea

2011-03-09

X-ray free-electron lasers (XFEL) are revolutionary photon sources, whose ultrashort, brilliant pulses are expected to allow single-molecule diffraction experiments providing structural information on the atomic length scale of nonperiodic objects. This ultimate goal, however, is currently hampered by several challenging questions basically concerning sample damage, Coulomb explosion, and the role of nonlinearity. By employing an original ab initio approach, we address these issues showing that XFEL-based single-molecule imaging will be only possible with a few-hundred long attosecond pulses, due to significant radiation damage and the formation of preferred multisoliton clusters which reshape the overall electronic density of the molecular system at the femtosecond scale.

Single-Molecule Imaging with X-Ray Free-Electron Lasers: Dream or Reality?

KAUST Repository

Fratalocchi, Andrea; Ruocco, G.

2011-01-01

X-ray free-electron lasers (XFEL) are revolutionary photon sources, whose ultrashort, brilliant pulses are expected to allow single-molecule diffraction experiments providing structural information on the atomic length scale of nonperiodic objects. This ultimate goal, however, is currently hampered by several challenging questions basically concerning sample damage, Coulomb explosion, and the role of nonlinearity. By employing an original ab initio approach, we address these issues showing that XFEL-based single-molecule imaging will be only possible with a few-hundred long attosecond pulses, due to significant radiation damage and the formation of preferred multisoliton clusters which reshape the overall electronic density of the molecular system at the femtosecond scale.

Selectivity of β-Sitosterol Imprinted Polymers as Adsorbent

Science.gov (United States)

Fauziah, St.; Hariani Soekamto, Nunuk; Taba, Paulina; Bachri Amran, Muh

2018-03-01

Molecularly Imprinted Polymers (MIPs) are smart materials that have been used as adsorbents in separation processes of compounds because they have a memorial effect to a certain compound. In this research, MIP synthesized was used as adsorbent for β-sitosterol. The objective of the research was to know the selectivity of MIP in adsorbing β-sitosterol. The concentrations of β-sitosterol after adsorption and desorption were analyzed by a UV-Vis spectrophotometer and the selectivity test was analyzed by HPLC. Result showed that the MIP had high adsorption ability ( qe ). The recovery of β-sitosterol from MIP for the adsorption-desorption process was 68.48%. The MIP was very selective to β-sitosterol compared to cholesterol because it can adsorb β-sitosterol as many as 100%, whereas the adsorption of cholesterol was only 30.27 %.

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

Krypton retention on solid adsorbents

International Nuclear Information System (INIS)

Monson, P.R. Jr.

1981-08-01

Over a dozen prospective adsorbents for krypton were studied and evaluated with respect to adsorption capacity and cost for dissolver off-gas streams from nuclear reprocessing plants. Results show that, at subambient temperature (-40 0 to -80 0 C), the commercially available hydrogen mordenite has sufficient adsorptive capacity to be the most cost-effective material studied. Silver mordenite has a higher capacity for krypton retention, but is 50 times more expensive than hydrogen mordenite. The results indicate that a solid adsorbent system is feasible and competitive with other developing systems whih utilize fluorocarbon absorption and cryogenic distillation

Browns Ferry charcoal adsorber incident

International Nuclear Information System (INIS)

Mays, G.T.

1979-01-01

The article reviews the temperature excursion in the charcoal adsorber beds of the Browns Ferry Unit 3 off-gas system that occurred on July 17, 1977. Significant temperature increases were experienced in the charcoal adsorber beds when charcoal fines were ignited by the ignition of a combustible mixture of hydrogen and oxygen in the off-gas system. The Browns Ferry off-gas system is described, and events leading up to and surrounding the incident are discussed. The follow-up investigation by Tennessee Valley Authority and General Electric Company personnel and their recommendations for system and operational modifications are summarized

Explosive performance on the non-proliferation experiment

Energy Technology Data Exchange (ETDEWEB)

McKown, T.O. [Los Alamos National Lab., NM (United States)

1994-12-31

The Explosive Effects Physics Project at the Los Alamos National Laboratory planned and conducted experiments on the Non-Proliferation Experiment (NPE) as part of its effort to define source functions for seismic waves. Since all investigations were contingent on the performance of the emplaced chemical explosive, an array of diagnostic measurements was fielded in the emplaced explosive. The CORRTEX (COntinuous Reflectometry for Radius vs Time EXperiment) system was used to investigate the explosive initiation and to determine the detonation velocities on three levels and in a number of radial directions. The CORRTEX experiments fielded in the explosive chamber will be described, including a description of the explosive emplacement from the perspective of its impact on the CORRTEX results. The data obtained are reviewed and the resulting detonation velocities are reported. A variation of detonation velocity with depth in the explosive and the apparent underdetonation and overdetonation of the explosive in different radial directions is reported.

Citrus pectin derived porous carbons as a superior adsorbent toward removal of methylene blue

International Nuclear Information System (INIS)

Zhang, Wenlin; Zhang, Lian Ying; Zhao, Xi Juan; Zhou, Zhiqin

2016-01-01

An adsorbent, citrus pectin derived porous carbons with ultra-high adsorption capacity, rapid adsorption rate and good reusability toward removal of methylene blue, was synthesized by a facile zinc chloride activation approach in this study. The materials hold a great potential for treatment of dye wastewater. - Graphical abstract: Citrus pectin derived porous carbons with ultra-high adsorption capacity, rapid adsorption rate and good reusability toward methylene blue removal. - Highlights: • Citrus pectin derived porous carbons (CPPCs) were synthesized a facile zinc chloride activation approach. • CPPCs had abundant macro/meso/micropores for trapping MB molecules. • CPPCs exhibited ultrahigh adsorption capacity, rapid adsorption rate and good reusability toward removal of MB.

Citrus pectin derived porous carbons as a superior adsorbent toward removal of methylene blue

Energy Technology Data Exchange (ETDEWEB)

Zhang, Wenlin [College of Horticulture and landscape Architecture, Southwest University, Chongqing 400716 (China); Zhang, Lian Ying [Institute for Clean Energy & Advanced Materials, Southwest University, Chongqing 400715 (China); Zhao, Xi Juan [College of Horticulture and landscape Architecture, Southwest University, Chongqing 400716 (China); Key Laboratory of Horticulture Science for Southern Mountainous Regions, Ministry of Education, Chongqing 400715 (China); Zhou, Zhiqin, E-mail: zhouzhiqin@swu.edu.cn [College of Horticulture and landscape Architecture, Southwest University, Chongqing 400716 (China); Key Laboratory of Horticulture Science for Southern Mountainous Regions, Ministry of Education, Chongqing 400715 (China)

2016-11-15

An adsorbent, citrus pectin derived porous carbons with ultra-high adsorption capacity, rapid adsorption rate and good reusability toward removal of methylene blue, was synthesized by a facile zinc chloride activation approach in this study. The materials hold a great potential for treatment of dye wastewater. - Graphical abstract: Citrus pectin derived porous carbons with ultra-high adsorption capacity, rapid adsorption rate and good reusability toward methylene blue removal. - Highlights: • Citrus pectin derived porous carbons (CPPCs) were synthesized a facile zinc chloride activation approach. • CPPCs had abundant macro/meso/micropores for trapping MB molecules. • CPPCs exhibited ultrahigh adsorption capacity, rapid adsorption rate and good reusability toward removal of MB.

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.

Adsorption of β-galactosidase on silica and aluminosilicate adsorbents

Science.gov (United States)

Atyaksheva, L. F.; Dobryakova, I. V.; Pilipenko, O. S.

2015-03-01

It is shown that adsorption of β-galactosidase of Aspergillus oryzae fungi on mesoporous and biporous silica and aluminosilicate adsorbents and the rate of the process grow along with the diameter of the pores of the adsorbent. It is found that the shape of the adsorption isotherms changes as well, depending on the texture of the adsorbent: the Michaelis constant rises from 0.3 mM for the enzyme in solution to 0.4-0.5 mM for the enzyme on a surface in the hydrolysis of o-nitrophenyl-β-D-galactopyranoside. It is concluded that β-galactosidase displays its maximum activity on the surface of biporous adsorbents.

Nuclear explosions and their effects

Energy Technology Data Exchange (ETDEWEB)

1958-01-01

A brief historical background is given of the development of the atomic bomb. Also included is an account of the Hiroshima-Nagasaki bombing, plus some information on the testing and production of nuclear weapons by the United States, United Kingdom, and Russia. More detailed consideration is given to the following: the scientific principles of fission and fusion explosions; the energy released in fission and the radioactivity of fission products; blast, thermal, and radiologicalal effects of nuclear explosions; long-term radiological hazards from fall-out; and genetic effects of nuclear explosions. A brief account is given of the fission chain process, the concept of critical size, and the principles of implosion as applied to nuclear explosions. Limited information is presented on the controlled release of thermonuclear energy and catalyzed fusion reaction. Discussions are included on dose rates from radiation sources inside and outside the body, the effect of nuclear explosions on the weather, and the contamination of fish and marine organisms.

Pulse radiolysis study of reaction of bull serum albumin electron adduct with oxygen. Polychromatic kinetics of reaction with adsorbed oxygen

International Nuclear Information System (INIS)

Pribush, A.G.

1986-01-01

By the method of pulse radiolysis the reaction of bull serum albumin electron adduct with oxygen is investigated. As pulsed radiation source electron linear accelerators with particle energy of 8.0 and 4.5 MeV and pulse time of 40 ns and 2.2 μs, respectively have been used. It is assumed that the disappearance of protein electron adduct occurs in the course of its interaction with oxygen adsorbed on protein globular molecule

Low energy electron-initiated ion-molecule reactions of ribose analogues

International Nuclear Information System (INIS)

Mozejko, P.

2003-01-01

Recent experiments in which plasmid DNA samples were bombarded with low energy ( 2 O, DNA bases, and sugar-phosphate backbone analogues. To this end, the cyclic molecule tetrahydrofuran, and its derivatives, provide useful models for the sugar-like molecules contained in the backbone of DNA. In addition to LEE induced dissociation by processes such as dissociative electron attachment (DEA), molecules may be damaged by ions and neutral species of non-thermal energies created by LEE in the surrounding environment. In this contribution, we investigate with electron stimulated desorption techniques, LEE damage to films of desoxy-ribose analogues in the presence of various molecular coadsorbates, that simulate changes in local molecular environment. In one type of experiments tetrahydrofuran is deposited onto multilayer O2. A desorbed signal of OH - indicates ion-molecule reactions of the type O - + C 4 H 8 O -> OH - + C 4 H 7 O, where the O - was formed initially by DEA to O 2 . Further electron stimulated desorption measurements for tetrahydrofuran and derivatives adsorbed on H 2 O, Kr, N 2 O and CH 3 OH will be presented and discussed

Structural and shear characteristics of adsorbed sodium caseinate and monoglyceride mixed monolayers at the air-water interface.

Science.gov (United States)

Rodríguez Patino, Juan M; Cejudo Fernández, Marta; Carrera Sánchez, Cecilio; Rodríguez Niño, Ma Rosario

2007-09-01

The structural and shear characteristics of mixed monolayers formed by an adsorbed Na-caseinate film and a spread monoglyceride (monopalmitin or monoolein) on the previously adsorbed protein film have been analyzed. Measurements of the surface pressure (pi)-area (A) isotherm and surface shear viscosity (eta(s)) were obtained at 20 degrees C and at pH 7 in a modified Wilhelmy-type film balance. The structural and shear characteristics of the mixed films depend on the surface pressure and on the composition of the mixed film. At surface pressures lower than the equilibrium surface pressure of Na-caseinate (at picaseinate and monoglyceride coexist at the interface, with a structural polymorphism or a liquid expanded structure due to the presence of monopalmitin or monoolein in the mixture, respectively. At higher surface pressures, collapsed Na-caseinate residues may be displaced from the interface by monoglyceride molecules. For a Na-caseinate-monopalmitin mixed film the eta(s) value varies greatly with the surface pressure (or surface density) of the mixed monolayer at the interface. In general, the greater the surface pressure, the greater are the values of eta(s). However, the values of eta(s) for a Na-caseinate-monoolein mixed monolayer are very low and practically do not depend on the surface pressure. The collapsed Na-caseinate residues displaced from the interface by monoglyceride molecules at pi>pi(e)(CS) have important repercussions on the shear characteristics of the mixed films.

Investigation of gas molecules adsorption on carbon nano tubes electric properties in tight binding model

International Nuclear Information System (INIS)

Moradian, R.; Mohammadi, Y.

2007-01-01

Based on tight binding model we investigated effects of bi-atomic molecules gas(in the general form denoted by X 2 )on single-walled carbon nano tubes electronic properties. We found for some specified values of hopping integrals and random on-site energies, adsorbed molecules bound states located inside of the (10,0) single-walled carbon nano tubes energy gap, where it is similar to the reported experimental results for O 2 adsorption while for other values there is no bound states inside of energy gap. This is similar to the N 2 adsorption on semiconductor single-walled carbon nano tubes.

Production of Flocculants, Adsorbents, and Dispersants from Lignin.

Science.gov (United States)

Chen, Jiachuan; Eraghi Kazzaz, Armin; AlipoorMazandarani, Niloofar; Hosseinpour Feizi, Zahra; Fatehi, Pedram

2018-04-10

Currently, lignin is mainly produced in pulping processes, but it is considered as an under-utilized chemical since it is being mainly used as a fuel source. Lignin contains many hydroxyl groups that can participate in chemical reactions to produce value-added products. Flocculants, adsorbents, and dispersants have a wide range of applications in industry, but they are mainly oil-based chemicals and expensive. This paper reviews the pathways to produce water soluble lignin-based flocculants, adsorbents, and dispersants. It provides information on the recent progress in the possible use of these lignin-based flocculants, adsorbents, and dispersants. It also critically discusses the advantages and disadvantages of various approaches to produce such products. The challenges present in the production of lignin-based flocculants, adsorbents, and dispersants and possible scenarios to overcome these challenges for commercial use of these products in industry are discussed.

Protein purification using magnetic adsorbent particles

DEFF Research Database (Denmark)

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

2006-01-01

The application of functionalised magnetic adsorbent particles in combination with magnetic separation techniques has received considerable attention in recent years. The magnetically responsive nature of such adsorbent particles permits their selective manipulation and separation in the presence...... separations are fast, gentle, scaleable, easily automated, can achieve separations that would be impossible or impractical to achieve by other techniques, and have demonstrated credibility in a wide range of disciplines, including minerals processing, wastewater treatment, molecular biology, cell sorting...

Phenomenological modelling of steam explosions

International Nuclear Information System (INIS)

Corradini, M.L.; Drumheller, D.S.

1980-01-01

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

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...

Multicharged Ion-induced simple molecule fragmentation dynamics; Dynamique de la fragmentation de molecules simples induite par impact d'ion multicharge

Energy Technology Data Exchange (ETDEWEB)

Tarisien, M

2003-10-01

The aim of this work is to study the dynamics of swift multicharged ion-induced fragmentation of diatomic (CO) and triatomic (CO{sub 2}) molecules. Performed at the GANIL facility, this study used the Recoil Ion Momentum Spectroscopy technique (RIMS), which consists of a time-of-flight mass spectrometer, coupled with a multi-hit capability position sensitive detector (delay line anode). The high-resolution measurement of the kinetic energy distribution released (KER) during the CO fragmentation points out the limitation of the Coulomb Explosion Model, revealing, for example, the di-cation CO{sub 2}{sup +} electronic state contribution in the case of C{sup +}/O{sup +} fragmentation pathway. Furthermore, the multi-ionization cross section dependence with the orientation of the internuclear axis of CO is compared with a geometrical model calculation. Finally, different behaviours are observed for the dissociation dynamics of a triatomic molecule (CO{sub 2}). While triple ionization leads mainly to a synchronous concerted fragmentation dynamics, a weak fraction of dissociating molecule follows a sequential dynamics involving CO{sub 2}{sup +} metastable states. In the case of double ionization, (CO{sub 2}){sup 2+} di-cation dissociation dynamics is asynchronously concerted and has been interpreted using a simple model involving an asymmetrical vibration of the molecule. (author)

Ammonium nitrate explosion hazards

Directory of Open Access Journals (Sweden)

Negovanović Milanka

2015-01-01

Full Text Available Ammonium nitrate (AN primarily is used as a fertilizer but it is also very important compound in the production of industrial explosives. The application of ammonium nitrate in the production of industrial explosives was related with the early era of Nobel dynamite and widely increased with the appearance of blasting agents such as ANFO and Slurry, in the middle of the last Century. Throughout the world millions of tons of ammonium nitrate are produced annually and handled without incident. Although ammonium nitrate generally is used safely, accidental explosions involving AN have high impact resulting in loss of lives and destruction of property. The paper presents the basic properties of ammonium nitrate as well as hazards in handling of ammonium nitrate in order to prevent accidents. Several accidents with explosions of ammonium nitrate resulted in catastrophic consequences are listed in the paper as examples of non-compliance with prescribed procedures.

Explosive Characteristics of Carbonaceous Nanoparticles

Science.gov (United States)

Turkevich, Leonid; Fernback, Joseph; Dastidar, Ashok

2013-03-01

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

Rapid detection of sugar alcohol precursors and corresponding nitrate ester explosives using direct analysis in real time mass spectrometry.

Science.gov (United States)

Sisco, Edward; Forbes, Thomas P

2015-04-21

This work highlights the rapid detection of nitrate ester explosives and their sugar alcohol precursors by direct analysis in real time mass spectrometry (DART-MS) using an off-axis geometry. Demonstration of the effect of various parameters, such as ion polarity and in-source collision induced dissociation (CID) on the detection of these compounds is presented. Sensitivity of sugar alcohols and nitrate ester explosives was found to be greatest in negative ion mode with sensitivities ranging from hundreds of picograms to hundreds of nanograms, depending on the characteristics of the particular molecule. Altering the in-source CID potential allowed for acquisition of characteristic molecular ion spectra as well as fragmentation spectra. Additional studies were completed to identify the role of different experimental parameters on the sensitivity for these compounds. Variables that were examined included the DART gas stream temperature, the presence of a related compound (i.e., the effect of a precursor on the detection of a nitrate ester explosive), incorporation of dopant species and the role of the analysis surface. It was determined that each variable affected the response and detection of both sugar alcohols and the corresponding nitrate ester explosives. From this work, a rapid and sensitive method for the detection of individual sugar alcohols and corresponding nitrate ester explosives, or mixtures of the two, has been developed, providing a useful tool in the real-world identification of homemade explosives.

A nuclear standard high-efficiency adsorber for iodine

International Nuclear Information System (INIS)

Wang Jianmin; Qian Yinge

1988-08-01

The structure of a nuclear standard high-efficiency adsorber, adsorbent and its performance are introduced. The performance and structure were compared with the same kind product of other firms. The results show that the leakage rate is less than 0.005%

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 States...

Noble gas separation with the use of inorganic adsorbents

International Nuclear Information System (INIS)

Pence, D.T.; Chou, C.C.; Christian, J.D.; Paplawsky, W.J.

1979-01-01

A noble gas separation process is proposed for application to airborne nuclear fuel reprocessing plant effluents. The process involves the use of inorganic adsorbents for the removal of contaminant gases and noble gas separation through selective adsorption. Water and carbon dioxide are removed with selected zeolites that do not appreciably adsorb the noble gases. Xenon is essentially quantitatively removed with a specially developed adsorbent using conventional adsorption-desorption techniques. Oxygen is removed to low ppM levels by the use of a rapid cycle adsorption technique on a special adsorbent leaving a krypton-nitrogen mixture. Krypton is separated from nitrogen with a special adsorbent operated at about -80 0 C. Because the separation process does not require high pressures and oxygen is readily removed to sufficiently limit ozone formation to insignificant levels, appreciable capital and operating cost savings with this process are possible compared with other proposed processes. In addition, the proposed process is safer to operate

Neutralization of Rubidium Adsorbate Electric Fields by Electron Attachment

Energy Technology Data Exchange (ETDEWEB)

Sedlacek, J. A. [Univ. of Oklahoma, Norman, OK (United States); Kim, E. [Univ. of Nevada, Las Vegas, NV (United States); Rittenhouse, S. T. [Western Washington Univ., Bellingham, WA (United States); US Naval Academy, Annapolis, MD (United States); Weck, Philippe F [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sadeghpour, H. R. [Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States); Shaffer, J. P. [Univ. of Oklahoma, Norman, OK (United States)

2015-10-01

We investigate the (0001) surface of single crystal quartz with a submonolayer of Rb adsorbates. Using Rydberg atom electromagnetically induced transparency, we investigate the electric elds resulting from Rb adsorbed on the quartz surface, and measure the activation energy of the Rb adsorbates. We show that the Rb induces a negative electron affnity (NEA) on the quartz surface. The NEA surface allows for low energy electrons to bind to the surface and cancel the electric eld from the Rb adsorbates. Our results have implications for integrating Rydberg atoms into hybrid quantum systems and the fundamental study of atom-surface interactions, as well as applications for electrons bound to a 2D surface.

Characterization of novel adsorbents for radiostrontium reduction in foods

International Nuclear Information System (INIS)

Puziy, A.M.; Bengtsson, G.B.; Hansen, H.S.

1999-01-01

Distribution coefficients, pH dependence, isotherms, kinetics and breakthrough curves of Sr binding have been measured on several types of adsorbents (carbons modified with titanium silicate, crystalline titanium silicate, mixed titanium-manganese oxide, and synthetic zeolites A4 and P) from different water solutions. It is concluded that acid-base properties of the adsorbent is very important for Sr binding. Titanium silicate based adsorbents had reduced chemical stability in an artificial food fluid below pH 2, the mixed titanium manganese oxide below pH 6, zeolite A4 below pH 5 and zeolite P below pH 7. Consideration is given to the feasibility of the adsorbents for food decontamination. (author)

EVENT, Explosive Transients in Flow Networks

International Nuclear Information System (INIS)

Andrae, R.W.; Tang, P.K.; Bolstad, J.W.; Gregory, W.S.

1985-01-01

1 - Description of problem or function: A major concern of the chemical, nuclear, and mining industries is the occurrence of an explosion in one part of a facility and subsequent transmission of explosive effects through the ventilation system. An explosive event can cause performance degradation of the ventilation system or even structural failures. A more serious consequence is the release of hazardous materials to the environment if vital protective devices such as air filters, are damaged. EVENT was developed to investigate the effects of explosive transients through fluid-flow networks. Using the principles of fluid mechanics and thermodynamics, governing equations for the conservation of mass, energy, and momentum are formulated. These equations are applied to the complete network subdivided into two general components: nodes and branches. The nodes represent boundaries and internal junctions where the conservation of mass and energy applies. The branches can be ducts, valves, blowers, or filters. Since in EVENT the effect of the explosion, not the characteristics of the explosion itself, is of interest, the transient is simulated in the simplest possible way. A rapid addition of mass and energy to the system at certain locations is used. This representation is adequate for all of the network except the region where the explosion actually occurs. EVENT84 is a modification of EVENT which includes a new explosion chamber model subroutine based on the NOL BLAST program developed at the Naval Ordnance Laboratory, Silver Spring, Maryland. This subroutine calculates the confined explosion near-field parameters and supplies the time functions of energy and mass injection. Solid-phase or TNT-equivalent explosions (which simulate 'point source' explosions in nuclear facilities) as well as explosions in gas-air mixtures can be simulated. The four types of explosions EVENT84 simulates are TNT, hydrogen in air, acetylene in air, and tributyl phosphate (TBP or 'red oil

Methyl iodide tests on used adsorbents

International Nuclear Information System (INIS)

Kovach, J.L.

1993-01-01

This paper discusses the history of events leading to the current problems in radioiodine test conditions. These radioiodine tests are performed in the adsorbent media from both safety and non-safety related Nuclear Air Treatment Systems (NATS). The main problem addressed is that currently there are still numerous plant technical specifications for NATS which reference outdated test protocols for the surveillance testing of the radioactive methyl iodide performance of the adsorbents. Recommendations for correcting the test condition problems are presented. 7 refs

Reduction of radioactivity produced by nuclear explosives

Energy Technology Data Exchange (ETDEWEB)

Lessler, Richard M [Lawrence Radiation Laboratory, University of California, Livermore, CA (United States)

1970-05-15

Four main sources contribute to the radioactivity produced by a nuclear explosive: 1. Fission products from the nuclear explosive, 2. Fusion products from the nuclear explosive, 3. Induced radioactivity in the nuclear explosive, 4. Induced radioactivity in the environment. This paper will summarize some of the work done at the Lawrence Radiation Laboratory at Livermore to reduce the radioactivity from these sources to levels acceptable for peaceful applications. Although it is theoretically possible to have no radioactivity produced by nuclear explosives, this goal has not been achieved.

Adsorption characteristics of benzene on biosolid adsorbent and commercial activated carbons.

Science.gov (United States)

Chiang, Hung-Lung; Lin, Kuo-Hsiung; Chen, Chih-Yu; Choa, Ching-Guan; Hwu, Ching-Shyung; Lai, Nina

2006-05-01

This study selected biosolids from a petrochemical waste-water treatment plant as the raw material. The sludge was immersed in 0.5-5 M of zinc chloride (ZnCl2) solutions and pyrolyzed at different temperatures and times. Results indicated that the 1-M ZnCl2-immersed biosolids pyrolyzed at 500 degrees C for 30 min could be reused and were optimal biosolid adsorbents for benzene adsorption. Pore volume distribution analysis indicated that the mesopore contributed more than the macropore and micropore in the biosolid adsorbent. The benzene adsorption capacity of the biosolid adsorbent was 65 and 55% of the G206 (granular-activated carbon) and BPL (coal-based activated carbon; Calgon, Carbon Corp.) activated carbons, respectively. Data from the adsorption and desorption cycles indicated that the benzene adsorption capacity of the biosolid adsorbent was insignificantly reduced compared with the first-run capacity of the adsorbent; therefore, the biosolid adsorbent could be reused as a commercial adsorbent, although its production cost is high.

Production of Flocculants, Adsorbents, and Dispersants from Lignin

Directory of Open Access Journals (Sweden)

Jiachuan Chen

2018-04-01

Full Text Available Currently, lignin is mainly produced in pulping processes, but it is considered as an under-utilized chemical since it is being mainly used as a fuel source. Lignin contains many hydroxyl groups that can participate in chemical reactions to produce value-added products. Flocculants, adsorbents, and dispersants have a wide range of applications in industry, but they are mainly oil-based chemicals and expensive. This paper reviews the pathways to produce water soluble lignin-based flocculants, adsorbents, and dispersants. It provides information on the recent progress in the possible use of these lignin-based flocculants, adsorbents, and dispersants. It also critically discusses the advantages and disadvantages of various approaches to produce such products. The challenges present in the production of lignin-based flocculants, adsorbents, and dispersants and possible scenarios to overcome these challenges for commercial use of these products in industry are discussed.

First-principles study of SF{sub 6} decomposed gas adsorbed on Au-decorated graphene

Energy Technology Data Exchange (ETDEWEB)

Zhang, Xiaoxing, E-mail: xiaoxing.zhang@outlook.com [State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing 400044 (China); Yu, Lei; Gui, Yingang [State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing 400044 (China); Hu, Weihua [Institute for Clean Energy & Advanced Materials, Southwest University, Chongqing 400715 (China)

2016-03-30

Graphical abstract: - Highlights: • We theoretically investigated the decomposed gaseous components of sulfur hexafluoride (SF{sub 6}), namely, H{sub 2}S, SO{sub 2}, SOF{sub 2}, and SO{sub 2}F{sub 2}, adsorbed on pristine and Au-embedded graphene based on DFT-D, in which the van der Waals effect is considered. • H{sub 2}S, SO{sub 2}, SOF{sub 2}, and SO{sub 2}F{sub 2} are chemisorption on Au-doped graphene, appreciably stronger than physisorption on pristine graphene in which the van der Waals dominates. • Only H{sub 2}S exhibits n-type doping to Au-graphene, whereas the rest gases exhibit p-type doping. The n-type and p-type sensing behaviors that Au-doped graphene displays to different gases play a crucial role in selective sensing application. • Magnetic moments fluctuate substantially in the original Au-graphene when H{sub 2}S and SO{sub 2} are adsorbed. While the adsorption effects of SOF{sub 2} and SO{sub 2}F{sub 2} generate magnetism quenching. The different changes of magnetic moments in every adsorption system provide another approach to selective detection. • The charge transfer mechanism is deeply discussed in this paper. - Abstract: We theoretically investigated the decomposed gaseous components of sulfur hexafluoride (SF{sub 6}), namely, H{sub 2}S, SO{sub 2}, SOF{sub 2}, and SO{sub 2}F{sub 2}, 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. SOF{sub 2} and SO

Confined Catalysis in the g-C3N4/Pt(111) Interface: Feasible Molecule Intercalation, Tunable Molecule-Metal Interaction, and Enhanced Reaction Activity of CO Oxidation.

Science.gov (United States)

Wang, Shujiao; Feng, Yingxin; Yu, Ming'an; Wan, Qiang; Lin, Sen

2017-09-27

The deposition of a two-dimensional (2D) atomic nanosheet on a metal surface has been considered as a new route for tuning the molecule-metal interaction and surface reactivity in terms of the confinement effect. In this work, we use first-principles calculations to systematically explore a novel nanospace constructed by placing a 2D graphitic carbon nitride (g-C 3 N 4 ) nanosheet over a Pt(111) surface. The confined catalytic activity in this nanospace is investigated using CO oxidation as a model reaction. With the inherent triangular pores in the g-C 3 N 4 overlayer being taken advantage of, molecules such as CO and O 2 can diffuse to adsorb on the Pt(111) surface underneath the g-C 3 N 4 overlayer. Moreover, the mechanism of intercalation is also elucidated, and the results reveal that the energy barrier depends mainly on the properties of the molecule and the channel. Importantly, the molecule-catalyst interaction can be tuned by the g-C 3 N 4 overlayer, considerably reducing the adsorption energy of CO on Pt(111) and leading to enhanced reactivity in CO oxidation. This work will provide important insight for constructing a promising nanoreactor in which the following is observed: The molecule intercalation is facile; the molecule-metal interaction is efficiently tuned; the metal-catalyzed reaction is promoted.

Multistage reaction pathways in detonating high explosives

International Nuclear Information System (INIS)

Li, Ying; Kalia, Rajiv K.; Nakano, Aiichiro; Nomura, Ken-ichi; Vashishta, Priya

2014-01-01

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

Multistage reaction pathways in detonating high explosives

Energy Technology Data Exchange (ETDEWEB)

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

2014-11-17

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

Explosions of Thorne-Żytkow objects

Science.gov (United States)

Moriya, Takashi J.

2018-03-01

We propose that massive Thorne-Żytkow objects can explode. A Thorne-Żytkow object is a theoretically predicted star that has a neutron core. When nuclear reactions supporting a massive Thorne-Żytkow object terminate, a strong accretion occurs towards the central neutron core. The accretion rate is large enough to sustain a super-Eddington accretion towards the neutron core. The neutron core may collapse to a black hole after a while. A strong large-scale outflow or a jet can be launched from the super-Eddington accretion disc and the collapsing Thorne-Żytkow object can be turned into an explosion. The ejecta have about 10 M⊙ but the explosion energy depends on when the accretion is suppressed. We presume that the explosion energy could be as low as ˜1047 erg and such a low-energy explosion could be observed like a failed supernova. The maximum possible explosion energy is ˜1052 erg and such a high-energy explosion could be observed as an energetic Type II supernova or a superluminous supernova. Explosions of Thorne-Żytkow objects may provide a new path to spread lithium and other heavy elements produced through the irp process such as molybdenum in the Universe.

Explosives mimic for testing, training, and monitoring

Science.gov (United States)

Reynolds, John G.; Durban, Matthew M.; Gash, Alexander E.; Grapes, Michael D.; Kelley, Ryan S.; Sullivan, Kyle T.

2018-02-13

Additive Manufacturing (AM) is used to make mimics for explosives. The process uses mixtures of explosives and matrices commonly used in AM. The explosives are formulated into a mixture with the matrix and printed using AM techniques and equipment. The explosive concentrations are kept less than 10% by wt. of the mixture to conform to requirements of shipping and handling.

Effect of type of explosives and physical-mechanical properties of explosive rock on formation of toxic gases in atmosphere of shafts

Science.gov (United States)

Mindeli, E. O.; Khudyakov, M. Y.

1981-01-01

The quality of toxic gases formed during explosive work in underground shafts depends upon the type of explosives and the conditions of explosion. Several types of explosives and rocks were examined. All remaining conditions were maintained the same (sandy-argillaceous stemming, electrical method of explosions, diameter of blast holes, and the direct triggering of charges).

分子吸着グラフェンの電子構造におけるOF MOLECULAR ADSORBED GRAPHENE

OpenAIRE

梅原, 太一

2016-01-01

The charge transfer phenomena in molecular adsorbed graphene were investigated in terms of the effect of the presence of water molecules, where electronic properties were evaluated by electric conductivity measurement and Raman spectroscopy. Charge transfer in the molecular adsorption on graphene was found to proceed in electrochemical mechanism. Furthermore, the presence of water was revealed to play an important role in the electrochemical processes in the charge transfer phenomena induced...

Molecular Outflows: Explosive versus Protostellar

Energy Technology Data Exchange (ETDEWEB)

Zapata, Luis A.; Rodríguez, Luis F.; Palau, Aina; Loinard, Laurent [Instituto de Radioastronomía y Astrofísica, UNAM, Apdo. Postal 3-72 (Xangari), 58089 Morelia, Michoacán, México (Mexico); Schmid-Burgk, Johannes [Max-Planck-Institut für Radioastronomie, Auf dem Hügel 69, D-53121, Bonn (Germany)

2017-02-10

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 {sup 12}CO( 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.

Synthesis and properties of porous zeolite aluminosilicate adsorbents

International Nuclear Information System (INIS)

Shilina, A.S.; Milinchuk, V.K.; Burukhin, S.B.; Gordienko, A.B.

2015-01-01

Environmentally safe non-energy-intensive methods of the synthesis have been developed and the properties of solid inorganic nanostructured zeolite-like adsorbents of a broad spectrum have been studied. The sorption capacities of the adsorbents with respect to various components of water pollution have been determined [ru

The development of an adsorbent for corrosion products in high-temperature water

International Nuclear Information System (INIS)

Kim, Yong Ik; Sung, Ki Woung; Kim, Kwang Rag; Kim, Yu Hwan; Koo, Jae Hyoo

1996-08-01

In order to use as adsorbent for removal of the soluble corrosion products, mainly Co 60 under PWR reactor coolant conditions (300 deg C, 160 kg/cm 2 ), stable ZrO 2 adsorbent was prepared using sol-gel process from zirconyl nitrate, AlO adsorbent was prepared by hydrolysis of aluminum isopropoxide, and titanium tetraisopropoxide, respectively. The prepared adsorbents were calcined at various temperature and analyzed by physical properties and the Co 2+ adsorption capacity. And it was shown that the Co 2+ adsorption capacity of the TiO 2 -Al 2 O 3 adsorbents were found to have larger than that of ZrO 2 and Al 2 O 3 adsorbents in high-temperature water. ZrO 2 , Al 2 O 3 and TiO 2 -Al 2 O 3 adsorbents were found to be suitable high-temperature adsorbents for the removal of dissolved corrosion products, mainly Co in PWR reactor coolant conditions. 15 tabs., 51 figs., 55 refs. (Author)

THE CHEMISTRY OF POPULATION III SUPERNOVA EJECTA. I. FORMATION OF MOLECULES IN THE EARLY UNIVERSE

International Nuclear Information System (INIS)

Cherchneff, Isabelle; Dwek, Eli

2009-01-01

We study the formation and destruction of molecules in the ejecta of Population III supernovae (SNe) using a chemical kinetic approach to follow the evolution of molecular abundances from day 100 to day 1000 after explosion. The chemical species included in the study range from simple diatomic molecules to more complex dust precursor species. All relevant molecule formation and destruction processes that are unique to the SN environment are considered. Our work focuses on zero-metallicity progenitors with masses of 20, 170, and 270 M sun , and we study the effect of different levels of heavy element mixing and the inward diffusion of hydrogen and helium on the ejecta chemistry. We show that the ejecta chemistry does not reach a steady state within the relevant timespan (∼3 yr) for molecule formation, thus invalidating previous results relying on this assumption. The primary species formed in the harsh SN environment are O 2 , CO, SiS, and SO. The SiO, formed as early as 200 days after explosion, is rapidly depleted by the formation of silica molecular precursors in the ejecta. The rapid conversion of CO to C 2 and its thermal fractionation at temperatures above 5000 K allow for the formation of carbon chains in the oxygen-rich zone of the unmixed models, providing an important pathway for the formation of carbon dust in hot environments where the C/O ratio is less than 1. We show that the fully mixed ejecta of a 170 M sun progenitor synthesizes 11.3 M sun of molecules, whereas 20 M sun and 270 M sun progenitors produce 0.78 M sun and 3.2 M sun of molecules, respectively. The admixing of 10% of hydrogen into the fully mixed ejecta of the 170 M sun progenitor increases its molecular yield to ∼47 M sun . The unmixed ejecta of a 170 M sun progenitor SN without hydrogen penetration synthesizes ∼37 M sun of molecules, whereas its 20 M sun counterpart produces ∼1.2 M sun . This smaller efficiency at forming molecules is due to the large fraction of He + in the

A DFT and QTAIM study of the adsorption of organic molecules over the copper-doped coronene and circumcoronene

Science.gov (United States)

Malček, Michal; Cordeiro, M. Natalia D. S.

2018-01-01

Graphene based materials are nowadays extensively studied because of their potential applications as gas sensors, biosensors or adsorbents. Doping the graphene surface with heteroatoms or transition metals can improve its electronic properties and chemical reactivity. Polyaromatic hydrocarbons coronene and circumcoronene can be used as models of tiny graphene quantum dots. The adsorption of a set of organic molecules (water, hydrogen peroxide, hydrogen sulfide, methanol, ethanol and oxygen molecule) over the copper-doped coronene and circumcoronene was theoretically studied using density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM). In the case of coronene, only one site was considered for the Cu-doping, whereas in the case of circumcoronene being a polyaromatic hydrocarbon composed of 54 carbon atoms, three different sites for Cu-doping were considered. For the systems under study, the adsorption of O2 was found energetically the most favorable, with energetic outcome ranging from -3.1 to -3.7 eV related to the position of dopant Cu atom. Changes in the topology of charge densities at Cu and in its vicinity after the adsorption of studied molecules were investigated in the framework of QTAIM. In addition, QTAIM analysis of bond critical points (BCP) was employed to study the character of the newly formed chemical bonds. The results of this study point out the suitability of Cu-doped graphene materials as sensors and/or adsorbents in practical applications.

Creation of the technical adsorbent from local raw materials

International Nuclear Information System (INIS)

Isobaev, M.D.; Davlatnazarova, M.D.; Abdullaev, T.H.

2016-01-01

The results showed the possibility of obtaining effective adsorbents of walnut shell and the sunflower for environmental purposes, in particular for the purification of polluted waters from heavy metals. It has been shown, that 1 g of walnut shell adsorbent can adsorb on its surface ions of lead in amount of 47% by weight. The dependence of the adsorption activity of the semi-coke received from walnut shell from particle size and concentration of the solution. (author)

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)

Glass produced by underground nuclear explosions

International Nuclear Information System (INIS)

Schwartz, L.; Piwinskii, A.; Ryerson, F.; Tewes, H.; Beiriger, W.

1983-01-01

Detonation of an underground nuclear explosive produces a strong shock wave which propagates spherically outward, vaporizing the explosive and nearby rock and melting, the surrounding rock. The vaporized material expands adiabatically, forming a cavity. As the energy is dissipated during the cavity formation process, the explosive and rock debris condense and mix with the melted rock. The melt flows to the bottom of the cavity where it is quenched by fractured rock fragments falling from above as the cavity collapses. Measurements indicate that about 740 tonnes of rock and/or soil are melted for every kiloton (10 12 calories) of explosive energy, or about 25% of the explosive energy goes to melting rock. The resulting glass composition reflects the composition of the unaltered rock with explosive debris. The appearance ranges from white pumice to dense, dark lava. The bulk composition and color vary with the amount of explosive iron incorporated into the glass. The refractory explosion products are mixed with the solidified melt, although the degree of mixing is variable. Electron microprobe studies of glasses produced by Rainier in welded tuff have produced the following results: glasses are dehydrated relative to the host media, glasses are extremely heterogeneous on a 20 μm scale, a ubiquitous feature is the presence of dark marble-cake regions in the glass, which were locally enriched in iron and may be related to the debris, optically amorphous regions provide evidence of shock melting, only limited major element redistribution and homogenization occur within the cavity

Removal of VOCs from air stream with corrugated sheet as adsorbent

Directory of Open Access Journals (Sweden)

Rabia Arshad

2016-10-01

Full Text Available A large proportional of volatile organic compounds (VOCs are released into the environment from various industrial processes. The current study elucidates an application of a simple adsorption phenomenon for removal of three main types of VOCs, i.e., benzene, xylene and toluene, from an air stream. Two kinds of adsorbents namely acid digested adsorbent and activated carbon are prepared to assess the removal efficiency of each adsorbent in the indoor workplace environment. The results illustrate that the adsorbents prepared from corrugated sheets were remarkably effective for the removal of each pollutant type. Nevertheless, activated carbon showed high potential of adsorbing the targeted VOC compared to the acid digested adsorbent. The uptake by the adsorbents was in the following order: benzene > xylene > toluene. Moreover, maximum adsorption of benzene, toluene and xylene occurred at 20 °C and 1.5 cm/s for both adsorbents whereas minimum success was attained at 30 °C and 1.0 cm/s. However, adsorption pattern are found to be similar for each of the the three aromatic hydrocarbons. It is concluded that the corrugated sheets waste can be a considered as a successful and cost-effective solution towards effective removal of targeted pollutants in the air stream.

Single-Molecule Interfacial Electron Transfer

Energy Technology Data Exchange (ETDEWEB)

Ho, Wilson [Univ. of California, Irvine, CA (United States)

2018-02-03

Interfacial electron transfer (ET) plays an important role in many chemical and biological processes. Specifically, interfacial ET in TiO₂-based systems is important to solar energy technology, catalysis, and environmental remediation technology. However, the microscopic mechanism of interfacial ET is not well understood with regard to atomic surface structure, molecular structure, bonding, orientation, and motion. In this project, we used two complementary methodologies; single-molecule fluorescence spectroscopy, and scanning-tunneling microscopy and spectroscopy (STM and STS) to address this scientific need. The goal of this project was to integrate these techniques and measure the molecular dependence of ET between adsorbed molecules and TiO₂ semiconductor surfaces and the ET induced reactions such as the splitting of water. The scanning probe techniques, STM and STS, are capable of providing the highest spatial resolution but not easily time-resolved data. Single-molecule fluorescence spectroscopy is capable of good time resolution but requires further development to match the spatial resolution of the STM. The integrated approach involving Peter Lu at Bowling Green State University (BGSU) and Wilson Ho at the University of California, Irvine (UC Irvine) produced methods for time and spatially resolved chemical imaging of interfacial electron transfer dynamics and photocatalytic reactions. An integral aspect of the joint research was a significant exchange of graduate students to work at the two institutions. This project bridged complementary approaches to investigate a set of common problems by working with the same molecules on a variety of solid surfaces, but using appropriate techniques to probe under ambient (BGSU) and ultrahigh vacuum (UCI) conditions. The molecular level understanding of the fundamental interfacial electron transfer processes obtained in this joint project will be important for developing efficient light harvesting

Structure determination by photoelectron diffraction of small molecules on surfaces

International Nuclear Information System (INIS)

Booth, N.A.

1998-05-01

The synchrotron radiation based technique of Photoelectron Diffraction (PhD) has been applied to three adsorption systems. Structure determinations, are presented for each system which involve the adsorption of small molecules on the low index {110} plane of single crystal Cu and Ni substrates. For the NH 3 -Cu(110) system PhD was successful in determining a N-Cu bondlength of 2.05 ± 0.03 A as well as values for the anisotropic vibrational amplitudes of the N and an expansion of the 1st to 2nd Cu substrate layer spacing from the bulk value of 0.08 ± 0.08 A. The most significant and surprising structural parameter determined for this system was that the N atom occupies an asymmetric adsorption site. Rather than being situated in the expected high symmetry atop site the N atom was found to be offset parallel to the surface by 0.37 ± 0.12 A in the [001] azimuth. In studying the glycine-Cu(110) system the adsorption structure of an amino-acid has been quantified. The local adsorption geometries of all the atoms involved in the molecule to surface bond have been determined. The glycine molecule is found to be bonded to the surface via both its amino and carboxylate functional groups. The molecule straddles two [11-bar0] rows of the Cu substrate. The two O atoms are found to be in identical sites both approximately atop Cu atoms on the [11-bar0] rows offset parallel to the surface by 0.80 ± 0.05 A in the [001] azimuth, the O-Cu bondlength was found to be 2.03 ± 0.05 A. The N atom was also found to adsorb in an approximately atop geometry but offset parallel to the surface by 0.24 ± 0.10A in the [11-bar0] direction, the N-Cu bondlength was found to be 2.05± 0.05 A. PhD was unsuccessful in determining the positions of the two C atoms that form a bridge between the two functional groups bonded to the surface due to difficulties in separating the two inequivalent contributions to the final intensity modulation function. For the CN-Ni(110) system both PhD and Near Edge

Adsorption characteristics of benzene on biosolid adsorbent and commercial activated carbons

Energy Technology Data Exchange (ETDEWEB)

Hung-Lung Chiang; Kuo-Hsiung Lin; Chih-Yu Chen; Ching-Guan Choa; Ching-Shyung Hwu; Nina Lai [China Medical University, Taichung (Taiwan). Department of Risk Management

2006-05-15

This study selected biosolids from a petrochemical wastewater treatment plant as the raw material. The sludge was immersed in 0.5-5 M of zinc chloride (ZnCl{sub 2}) solutions and pyrolyzed at different temperatures and times. Results indicated that the 1-M ZnCl{sub 2}-immersed biosolids pyrolyzed at 500{sup o}C for 30 min could be reused and were optimal biosolid adsorbents for benzene adsorption. Pore volume distribution analysis indicated that the mesopore contributed more than the macropore and micropore in the biosolid adsorbent. The benzene adsorption capacity of the biosolid adsorbent was 65 and 55% of the G206 (granular-activated carbon) and BPL (coal-based activated carbon; Calgon, Carbon Corp.) activated carbons, respectively. Data from the adsorption and desorption cycles indicated that the benzene adsorption capacity of the biosolid adsorbent was insignificantly reduced compared with the first-run capacity of the adsorbent; therefore, the biosolid adsorbent could be reused as a commercial adsorbent, although its production cost is high. 18 refs., 9 figs., 3 tabs.

Competitive Adsorption of a Two-Component Gas on a Deformable Adsorbent

OpenAIRE

Usenko, A. S.

2013-01-01

We investigate the competitive adsorption of a two-component gas on the surface of an adsorbent whose adsorption properties vary in adsorption due to the adsorbent deformation. The essential difference of adsorption isotherms for a deformable adsorbent both from the classical Langmuir adsorption isotherms of a two-component gas and from the adsorption isotherms of a one-component gas taking into account variations in adsorption properties of the adsorbent in adsorption is obtained. We establi...

Dynamics of cyanophenyl alkylbenzoate molecules in the bulk and in a surface layer adsorbed onto aerosil. Variation of the lengths of the alkyl chain

Energy Technology Data Exchange (ETDEWEB)

Frunza, Stefan [National Institute of Materials Physics, R-077125 Magurele (Romania); Schoenhals, Andreas [BAM Federal Institute of Materials Research and Testing, D-12205 Berlin (Germany); Frunza, Ligia, E-mail: lfrunza@infim.ro [National Institute of Materials Physics, R-077125 Magurele (Romania); Beica, Traian; Zgura, Irina; Ganea, Paul [National Institute of Materials Physics, R-077125 Magurele (Romania); Stoenescu, Daniel [Telecom-Bretagne, Departement d' Optique, Technopole Brest-Iroise 29238 Cedex (France)

2010-06-16

Graphical abstract: The temperature dependence of the molecular mobility in composites shows an Arrhenius-type regime at low temperature and a glassy-type one at higher temperature separated by a crossover phenomenon. - Abstract: The molecular mobility of 4-butyl- and 4-pentyl-4'-cyanophenyl benzoate (CP4B, CP5B) and their composites prepared from aerosil A380 was investigated by broadband dielectric spectroscopy in a large temperature range. Thermogravimetric and infrared investigations were additionally performed. High silica density (larger than 7 g aerosil/1 g of liquid crystal) was selected to observe a thin layer adsorbed on the surface of the silica particles. The data were compared with those of the member of the series with six carbon atoms in the alkyl tail. Bulk CP4B and CP5B show the dielectric behaviour expected for liquid crystals. For the composites one relaxation process is observed at frequencies much lower than those for the corresponding bulk, which was assigned to the dynamics of the molecules in a surface layer. The temperature dependence of the relaxation rates (and of the dielectric strength) shows a crossover behaviour with two distinguished regimes. At higher temperatures the data obey the Vogel-Fulcher-Tammann law, whereas an Arrhenius law is observed at lower temperature, in a close similarity to the behaviour of a constrained dynamic glass transition. The estimated Vogel and crossover temperature is independent on the tail length, while the activation energy for the low temperature branch increases weakly with increasing the alkyl tail.

Ionogenic adsorbents based on local raw materials for radiation protection

International Nuclear Information System (INIS)

Isobaev, M.D.; Davlatnazarova, M.; Turdialiev, M.Z.; Abdullayev, T.H.; Pulatov, E.H.

2012-01-01

The successful management of uranium wastes and creating the conditions for effective rehabilitation activities require special adsorbents capable of holding on the surface complexes, including radioactive elements. Currently tested and have shown promising synthetic adsorbents based pitted apricot fruits and other fruit plants. This report presents data for the establishment of ionic type available adsorbents based on Tajikistan coal. As the base for the creation of this type of adsorbent were taken the coal of the 'Ziddi' deposits. As follows from our data on the chemical composition, the studied coals contain more than 20% of the ash. According to the available literature theses ashes contains various minerals compositions that can form the adsorbent's active surface. Thus, the model for this type of activated carbon can serve as a mixture of zeolite, ion exchange resins and activated carbon itself.

Graphical models for inferring single molecule dynamics

Directory of Open Access Journals (Sweden)

Gonzalez Ruben L

2010-10-01

Full Text Available Abstract Background The recent explosion of experimental techniques in single molecule biophysics has generated a variety of novel time series data requiring equally novel computational tools for analysis and inference. This article describes in general terms how graphical modeling may be used to learn from biophysical time series data using the variational Bayesian expectation maximization algorithm (VBEM. The discussion is illustrated by the example of single-molecule fluorescence resonance energy transfer (smFRET versus time data, where the smFRET time series is modeled as a hidden Markov model (HMM with Gaussian observables. A detailed description of smFRET is provided as well. Results The VBEM algorithm returns the model’s evidence and an approximating posterior parameter distribution given the data. The former provides a metric for model selection via maximum evidence (ME, and the latter a description of the model’s parameters learned from the data. ME/VBEM provide several advantages over the more commonly used approach of maximum likelihood (ML optimized by the expectation maximization (EM algorithm, the most important being a natural form of model selection and a well-posed (non-divergent optimization problem. Conclusions The results demonstrate the utility of graphical modeling for inference of dynamic processes in single molecule biophysics.

Performance of adsorbent-embedded heat exchangers using binder-coating method

KAUST Repository

Li, Ang

2016-01-01

The performance of adsorption (AD) chillers or desalination cycles is dictated by the rates of heat and mass transfer of adsorbate in adsorbent-packed beds. Conventional granular-adsorbent, packed in fin-tube heat exchangers, suffered from poor heat transfer in heating (desorption) or cooling (adsorption) processes of the batch-operated cycles, with undesirable performance parameters such as higher footprint of plants, low coefficient of performance (COP) of AD cycles and higher capital cost of the machines. The motivation of present work is to mitigate the heat and mass "bottlenecks" of fin-tube heat exchangers by using a powdered-adsorbent cum binder coated onto the fin surfaces of exchangers. Suitable adsorbent-binder pairs have been identified for the silica gel adsorbent with pore surface areas up to 680 m2/g and pore diameters less than 6 nm. The parent silica gel remains largely unaffected despite being pulverized into fine particles of 100 μm, and yet maintaining its water uptake characteristics. The paper presents an experimental study on the selection and testing processes to achieve high efficacy of adsorbent-binder coated exchangers. The test results indicate 3.4-4.6 folds improvement in heat transfer rates over the conventional granular-packed method, resulting a faster rate of water uptake by 1.5-2 times on the suitable silica gel type. © 2015 Elsevier Ltd. All rights reserved.

Surface Design in Solid-State Dye Sensitized Solar Cells: Effects of Zwitterionic Co-adsorbents on Photovoltaic Performance

KAUST Repository

Wang, Mingkui

2009-07-10

In solid-state dye sensitized solar cells (SSDSCs) charge recombination at the dye-hole transporting material interface plays a critical role in the cell efficiency. For the first time we report on the influence of dipolar coadsorbents on the photovoltaic performance of sensitized hetero-junction solar cells. In the present study, we investigated the effect of two zwitterionic butyric acid derivatives differing only in the polar moiety attached to their common 4 carbon-chain acid, i.e., 4-guanidinobutyric acid (GBA) and 4-aminobutyric acid (ABA). These two molecules were implemented as coadsorbents in conjunction with Z907Na dye on the SSDSC. It was found that a Z907Na/GBA dye/co-adsorbent combination increases both the open circuit voltage (V oc) and short-circuit current density ( Jsc) as compared to using Z907Na dye alone. The Z907Na/ABA dye/co-adsorbent combination increases the Jsc. Impedance and transient photovoltage investigations elucidate the cause of these remarkable observations. ©2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Periodic DFT study of acidic trace atmospheric gas molecule adsorption on Ca- and Fe-doped MgO(001) surface basic sites.

Science.gov (United States)

Baltrusaitis, Jonas; Hatch, Courtney; Orlando, Roberto

2012-08-02

The electronic properties of undoped and Ca- or Fe-doped MgO(001) surfaces, as well as their propensity toward atmospheric acidic gas (CO2, SO2, and NO2) uptake was investigated with an emphasis on gas adsorption on the basic MgO oxygen surface sites, O(surf), using periodic density functional theory (DFT) calculations. Adsorption energy calculations show that MgO doping will provide stronger interactions of the adsorbate with the O(surf) sites than the undoped MgO for a given adsorbate molecule. Charge transfer from the iron atom in Fe-doped MgO(001) to NO2 was shown to increase the binding interaction between adsorbate by an order of magnitude, when compared to that of undoped and Ca-doped MgO(001) surfaces. Secondary binding interactions of adsorbate oxygen atoms were observed with surface magnesium sites at distances close to those of the Mg-O bond within the crystal. These interactions may serve as a preliminary step for adsorption and facilitate further adsorbate transformations into other binding configurations. Impacts on global atmospheric chemistry are discussed as these adsorption phenomena can affect atmospheric gas budgets via altered partitioning and retention on mineral aerosol surfaces.

Electrochemistry and biosensing reactivity of heme proteins adsorbed on the structure-tailored mesoporous Nb2O5 matrix

International Nuclear Information System (INIS)

Xu Xin; Tian Bozhi; Zhang Song; Kong Jilie; Zhao Dongyuan; Liu Baohong

2004-01-01

The highly ordered mesoporous niobium oxides fabricated by self-adjusted synthesis have been used as immobilization matrices of heme proteins including Cytochrome c (Cyt C) and horseradish peroxidase (HRP) for their large surface areas, narrow pore size distributions and good biocompatibility. The assembling process was investigated by cyclic voltammetry, amperometry and potential step chronoamperometry in details. Niobium oxide matrices with different structural features were templated with the surfactants and the selectivity of these hosts to specific protein characteristics was determined. It was observed that proteins could be readily assembled onto the mesoporous films with detectable retention of bioactivity. The Nb 2 O 5 matrix with a tailored pore size and counterpoised surface charge to that of hemes allowed for a maximum adsorption capacity of biomolecules. The adsorbed redox molecules exhibited direct electrochemical behavior and gave a pair of well-defined quasi-reversible cyclic voltammetric peaks, indicating that the mesoporous niobium oxide matrix could effectively promote the direct electron transfer between the protein redox site adsorbed and the electrode surface. The midpoint redox potentials of adsorbed Cyt-c and HRP were 14 and -122 mV versus SCE, respectively. Furthermore, the immobilized HRP onto Nb 2 O 5 derived electrode presented good bioactivity and thus was fabricated as an amperometric biosensor for the response of hydrogen peroxide in the range from 0.1 μM to 0.1 mM