Ab initio study on electron excitation and electron transfer in tryptophan-tyrosine system

International Nuclear Information System (INIS)

Tong Jing; Li Xiangyuan

2002-01-01

In this article, ab initio calculation has been performed to evaluate the transition energy of electronic excitation in tryptophan and tyrosine by using semiempirical molecular orbital method AM1 and complete active space self-consistent field method. The solvent effect has been considered by means of the conductor-like screening model. After geometric optimizations of isolated tryptophan and tyrosine, and their corresponding radicals and cations, reaction heat of these electron transfer reactions have been obtained by the means of complete active space self-consistent field method. The transition energies from the ground state, respectively, to the lowest excited state and to the lowest triplet state of these two amino acids are also calculated and compared with the experimentally observed values. The ionization potential and electron affinity are also calculated for tryptophan and tyrosine employing Koopmans' theorem and ab initio calculation. Compared with the experimental measurements, the theoretical results are found satisfactory. Theoretical results give good explanations on the experimental phenomena that N 3 · can preferably oxide the side chain of tryptophan residue and then the electron transfer from tyrosine residue to tryptophan residue follows in peptides involving tryptophan and tyrosine

Front-end electronics for long straw tube systems

International Nuclear Information System (INIS)

Paulos, J.J.; Blake, S.L.

1990-01-01

This paper addresses several critical issues in the readout of long, small diameter plastic straw tubes for central tracking subsystems. Of particular concern are signal attentuation in long straw tubes and signal reflections which arise from improper termination at the ends of the tube. This work is part of a 12 institution collaboration to design and validate a hybrid central tracking chamber (HCTC) utilizing both straw tube and scintillating fiber components. The HCTC design calls for 4 mm diameter plastic straw tubes spanning the entire central tracking region (6-8 m) with readout electronics at both ends. An electrical isolator may be used at the center of each wire to separate each tube into two electrically isolated regions so as to reduce occupancy by a factor of two. With this scheme, no track is farther than 4 m from the associated readout electronics. The HCTC collaboration includes the participation of researchers at the University of Pennsylvania who have contributed a preamplifier and shaper ship which is used in the simulations presented here. A more complete discussion of the HCTC design can be found in the paper by Dr. Alfred Goshaw

Ab initio study of hot electrons in GaAs

OpenAIRE

Bernardi, Marco; Vigil-Fowler, Derek; Ong, Chin Shen; Neaton, Jeffrey B.; Louie, Steven G.

2015-01-01

Hot carrier dynamics critically impacts the performance of electronic, optoelectronic, photovoltaic, and plasmonic devices. Hot carriers lose energy over nanometer lengths and picosecond timescales and thus are challenging to study experimentally, whereas calculations of hot carrier dynamics are cumbersome and dominated by empirical approaches. In this work, we present ab initio calculations of hot electrons in gallium arsenide (GaAs) using density functional theory and many-body perturbation...

Ab initio electronic stopping power in materials

International Nuclear Information System (INIS)

Shukri, Abdullah-Atef

2015-01-01

The average energy loss of an ion per unit path length when it is moving through the matter is named the stopping power. The knowledge of the stopping power is essential for a variety of contemporary applications which depend on the transport of ions in matter, especially ion beam analysis techniques and ion implantation. Most noticeably, the use of proton or heavier ion beams in radiotherapy requires the knowledge of the stopping power. Whereas experimental data are readily available for elemental solids, the data are much more scarce for compounds. The linear response dielectric formalism has been widely used in the past to study the electronic stopping power. In particular, the famous pioneering calculations due to Lindhard evaluate the electronic stopping power of a free electron gas. In this thesis, we develop a fully ab initio scheme based on linear response time-dependent density functional theory to predict the impact parameter averaged quantity named the random electronic stopping power (RESP) of materials without any empirical fitting. The purpose is to be capable of predicting the outcome of experiments without any knowledge of target material besides its crystallographic structure. Our developments have been done within the open source ab initio code named ABINIT, where two approximations are now available: the Random-Phase Approximation (RPA) and the Adiabatic Local Density Approximation (ALDA). Furthermore, a new method named 'extrapolation scheme' have been introduced to overcome the stringent convergence issues we have encountered. These convergence issues have prevented the previous studies in literature from offering a direct comparison to experiment. First of all, we demonstrate the importance of describing the realistic ab initio electronic structure by comparing with the historical Lindhard stopping power evaluation. Whereas the Lindhard stopping power provides a first order description that captures the general features of the

Ab initio methods for electron-molecule collisions

International Nuclear Information System (INIS)

Collins, L.A.; Schneider, B.I.

1987-01-01

This review concentrates on the recent advances in treating the electronic aspect of the electron-molecule interaction and leaves to other articles the description of the rotational and vibrational motions. Those methods which give the most complete treatment of the direct, exchange, and correlation effects are focused on. Such full treatments are generally necessary at energies below a few Rydbergs (≅ 60 eV). This choice unfortunately necessitates omission of those active and vital areas devoted to the development of model potentials and approximate scattering formulations. The ab initio and model approaches complement each other and are both extremely important to the full explication of the electron-scattering process. Due to the rapid developments of recent years, the approaches that provide the fullest treatment are concentrated on. 81 refs

Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure.

Science.gov (United States)

Hoy, Erik P; Mazziotti, David A

2015-08-14

Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure

Energy Technology Data Exchange (ETDEWEB)

Hoy, Erik P.; Mazziotti, David A., E-mail: damazz@uchicago.edu [Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States)

2015-08-14

Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

An Efficient Method for Electron-Atom Scattering Using Ab-initio Calculations

Energy Technology Data Exchange (ETDEWEB)

Xu, Yuan; Yang, Yonggang; Xiao, Liantuan; Jia, Suotang [Shanxi University, Taiyuan (China)

2017-02-15

We present an efficient method based on ab-initio calculations to investigate electron-atom scatterings. Those calculations profit from methods implemented in standard quantum chemistry programs. The new approach is applied to electron-helium scattering. The results are compared with experimental and other theoretical references to demonstrate the efficiency of our method.

Guiding effect of bent macroscopic quartz tube for high current electron beam

International Nuclear Information System (INIS)

Zhang Mingwu; Chen Jing; Wu Yehong; Yang Bian; Wang Wei; Xue Yingli; Yu Deyang; Cai Xiaohong

2012-01-01

By using an incident electron beam with the high current and high energy, the guiding effect of the bent macroscopic quartz tube for the electron beam has been investigated. The angular distributions of outgoing electrons depending on the current and energy of incident electrons were measured. The dependences of electron transmitted fraction on energy and current of incident electrons are also shown. As the incident electron energy increasing, the electron transmitted fraction increases, but it decreases while the incident electron current increasing. The results have been compared with the present data. This work presents, the process of guiding electrons is essentially different from that of guiding highly charged ions, the guiding electron beam was caused by both elastic and inelastic collisions between electrons and inner walls of quartz tube, rather than self-organized charging effect on the surface of inner wall of quartz tube. (authors)

Ab initio study of isomerism in molecular Li2AB+ ions with 12 and 14 valence electrons

International Nuclear Information System (INIS)

Charkin, O.P.; Klimenko, N.M.; Mak-Ki, M.L.; Shlojer, P.R.

1997-01-01

Ab initio calculations of potential energy surfaces (PES) of molecular ions Li 2 AB + with 12 and 14 valence electrons have been made in the framework of approximations MP2/6-31G*//HF/6-31G*+ZPE(HF/6-31G*) and MP4SDTQ/6-31*//MP2/6-31G*+ZPE(MP2/6-31G*). The following most favourable structures have been found: a double-terminal linear for LiNO + (a triplet); a plane bicyclic one for Li 2 OF + , Li 2 SCl + , Li 2 NO + (a singlet) and Li 2 PS + (a singlet), where both cations are coordinated to A-B bond; rectangular (T-shaped) for Li 2 OCl + and SFLi + , as well as for LiNS + and POLi 2 + ions in singlet and triplet states; in the form of a half-opened butterfly for Li 2 PS + (a triplet) and Li 2 SCl +

Electronic versus traditional chest tube drainage following lobectomy

DEFF Research Database (Denmark)

Lijkendijk, Marike; Licht, Peter B; Neckelmann, Kirsten

2015-01-01

thoracic surgery, we conducted a randomized controlled trial (RCT) investigating chest tube duration and length of hospitalization. METHODS: Patients undergoing lobectomy were included in a prospective open label RCT. A strict algorithm was designed for early chest tube removal, and this decision...... was delegated to staff nurses. Data were analysed by Cox proportional hazard regression model adjusting for lung function, gender, age, BMI, video-assisted thoracic surgery (VATS) or open surgery and presence of incomplete fissure or pleural adhesions. Time was distinguished as possible (optimal) and actual.......014). CONCLUSIONS: Electronic drainage systems did not reduce chest tube duration or length of hospitalization significantly compared with traditional water seal drainage when a strict algorithm for chest tube removal was used. This algorithm allowed delegation of chest tube removal to staff nurses, and in some...

Brushless dc motor uses electron beam switching tube as commutator

Science.gov (United States)

Studer, P.

1965-01-01

Electron beam switching tube eliminates physical contact between rotor and stator in brushless dc motor. The tube and associated circuitry control the output of a dc source to sequentially energize the motor stator windings.

Electronic brakes. From ABS to brake-by-wire. 2. ed.; Elektronische Bremssysteme. Vom ABS zum Brake-by-Wire

Energy Technology Data Exchange (ETDEWEB)

Reichel, H.R.

2003-07-01

The book reports trends in vehicle brakes from 1968 to 1998. This was the age of the electronic revolution. The book presents conventional brakes, antiblocking systems (ABS), antislip systems (ASS), brake assistants (BAS), dynamic control systems, and brake-by-wire systems. [German] Das Buch berichtet ueber Entwicklungen an Fahrzeugbremsanlagen in der Zeitspanne von 1968 bis etwa 1998. Diese Zeit war gepraegt vom Vordringen der Elektronik in die Bremsen, was fuer Hersteller und Kunden eine Revolution bedeutete. Behandelt sind: (a) Konventionelle Bremsanlagen, (b) Antiblockiersysteme (ABS), (c) Anti-Schlupf-regelungen (ASR), (d) Bremsassistenten (BAS), (e) Fahrdynamikregelungen (FDR, ESP), (f) Brake-by-Wire (orig.)

Ab initio study of isomerism of Li2AB2 molecules and Li2AB2+ ions with 16 valent electrons

International Nuclear Information System (INIS)

Charkin, O.P.; Klimenko, N.M.; MakKi, M.L.

2000-01-01

In the framework of MP2(6-31*//HF/6-31G + ZPE(HF/6-31G*) and MP4SDTQ/6-31G*//MP2/6-31G* + ZPE(MP2/6-31G*) approximations ab initio calculations of surfaces of potential energy of molecules of lithium salts of Li 2 AB 2 (Li 2 BeO 2 , L 2 MgO 2 , Li 2 BeS 2 , Li 2 MgS 2 , Li 2 CN 2 , Li 2 SiN 2 , Li 2 CP 2 ) type and ions of Li 2 AB 2 + (Li 2 BO 2 + , Li 2 AlO 2 + , Li 2 BS 2 + , Li 2 AlS 2 + , Li 2 N 3 + , Li 2 PN 2 + , Li 2 P 3 + ) type with 16 valent electrons are done. For oxide and nitride systems global minimum corresponds to symmetric linear structure D ∞h and for their sulfide and phosphorus analogues curved plane or unplane (C 2 ) structure with bond angle φ(LBA)=90-110 Deg are preferable. Equilibrium geometric parameters, relative energies and energies of isomer decomposition, frequencies and IR-intensities of normal vibrations are determined [ru

Permanent and induced dipole requirements in ab initio calculations of electron affinities of polar molecules

International Nuclear Information System (INIS)

Garrett, W.R.

1979-01-01

Through the use of a molecular pseudopotential method, we determine the a approximate magnitudes of errors that result when electron affinity determinations of polar negative ions are made through ab initio calculations in which the use of a given basis set yields inappropriate values for permanent and induced dipole moments of the neutral molecule. These results should prove useful in assessing the adequacy of basis sets in ab initio calculations of molecular electron affinities for simple linear polar molecules

Ab initio/interpolated quantum dynamics on coupled electronic states with full configuration interaction wave functions

International Nuclear Information System (INIS)

Thompson, K.; Martinez, T.J.

1999-01-01

We present a new approach to first-principles molecular dynamics that combines a general and flexible interpolation method with ab initio evaluation of the potential energy surface. This hybrid approach extends significantly the domain of applicability of ab initio molecular dynamics. Use of interpolation significantly reduces the computational effort associated with the dynamics over most of the time scale of interest, while regions where potential energy surfaces are difficult to interpolate, for example near conical intersections, are treated by direct solution of the electronic Schroedinger equation during the dynamics. We demonstrate the concept through application to the nonadiabatic dynamics of collisional electronic quenching of Li(2p). Full configuration interaction is used to describe the wave functions of the ground and excited electronic states. The hybrid approach agrees well with full ab initio multiple spawning dynamics, while being more than an order of magnitude faster. copyright 1999 American Institute of Physics

The effect of atomic hydrogen adsorption on single-walled carbon nano tubes properties

International Nuclear Information System (INIS)

Jalili, S.; Majidi, R.

2007-01-01

We investigated the adsorption of hydrogen atoms on metallic single-walled carbon nano tubes using ab initio molecular dynamics method. It was found that the geometric structures and the electronic properties of hydrogenated SWNTs can be strongly changed by varying hydrogen coverage. The circular cross sections of the CNTs were changed with different hydrogen coverage. When hydrogen is chemisorbed on the surface of the carbon nano tube, the energy gap will be appeared. This is due to the degree of the Sp 3 hybridization, and the hydrogen coverage can control the band gap of the carbon nano tube

Clean, cheap, convenient: promotion of Electronic cigarettes on YouTube.

Science.gov (United States)

Sears, Clara G; Walker, Kandi L; Hart, Joy L; Lee, Alexander S; Siu, Allison; Smith, Courteney

2017-04-01

Videos promoting electronic cigarettes (e-cigarettes) can be easily accessed on YouTube. Marketing claims present in YouTube videos may help shape the public's opinion of e-cigarettes. Thus, it is important to understand the most frequent marketing claims and video sources. The objectives of this study were to 1) identify marketing claims in YouTube videos that are commonly made on e-cigarette retail websites and 2) compare the frequency of marketing claims in user-generated and professional YouTube videos. Through content analysis, this study evaluated six marketing claims and descriptive information about YouTube videos (n = 50) related to "electronic cigarettes" and "vape". Overall, the most frequent marketing claim promoted e-cigarette use as better than traditional tobacco use (52%). Approximately 65% of videos appeared to be user-generated and 35% were professionally-produced. Compared to user-generated videos, significantly more professional videos made claims that e-cigarettes are cleaner (p YouTube promote e-cigarettes as safer than other tobacco products. Videos appearing to be user-generated contained different marketing claims compared to professional videos. Further research is necessary to assess how the perceived source of the video impacts the ways these marketing claims shape public perception and influence use.

Proposal of the Tubular Daylight System Using Acrylonitrile Butadiene Styrene (ABS Metalized with Aluminum for Reflective Tube Structure

Directory of Open Access Journals (Sweden)

Anderson Diogo Spacek

2018-01-01

Full Text Available In the search for alternatives to reduce the consumption of electric energy, the possibility of using natural light for lighting through TDD (tubular daylight devices or TDGS (tubular daylight guidance systems appears. These natural luminaires are used in rooms where you want to save electricity and enjoy the benefits of natural light. The present work proposes the construction of a tubular system for the conduction of natural light that replaces aluminum with silver (currently marketed by several companies by polymer metallized with aluminum, offering a low cost. The polymer acrylonitrile butadiene styrene (ABS, coated with aluminum by physical vapor deposition (ionization, was evaluated for some tests to verify characteristics of the structure and the metallized surface. After the tests, the construction of the reflective tube was performed and validated in a real scale of application. The results proved the technical viability of the proposed tube construction for the realization of direct sunlight for illumination using polymeric material. Although it has produced 35% less than the reference tube, it can be marketed at an estimated cost of 50% less.

Ab initio determination of effective electron-phonon coupling factor in copper

Science.gov (United States)

Ji, Pengfei; Zhang, Yuwen

2016-04-01

The electron temperature Te dependent electron density of states g (ε), Fermi-Dirac distribution f (ε), and electron-phonon spectral function α2 F (Ω) are computed as prerequisites before achieving effective electron-phonon coupling factor Ge-ph. The obtained Ge-ph is implemented into a molecular dynamics (MD) and two-temperature model (TTM) coupled simulation of femtosecond laser heating. By monitoring temperature evolutions of electron and lattice subsystems, the result utilizing Ge-ph from ab initio calculation shows a faster decrease of Te and increase of Tl than those using Ge-ph from phenomenological treatment. The approach of calculating Ge-ph and its implementation into MD-TTM simulation is applicable to other metals.

Large power electron tubes for high frequency heating

International Nuclear Information System (INIS)

Okamoto, Tadashi; Sato, Hisaaki.

1988-01-01

On the large power electron tubes used for electron cyclotron heating, lower hybrid resonance frequency heating, and ion cyclotron range of frequency heating, namely gyrotron, klystron and quadrupole tube, the features, the present status of development, the construction, the principle and so on are explained. The research and development of gyrotrons are most advanced in USSR, the inventor. The course of the development of gyrotrons in foreign countries and in Japan is described. There are many variants of gyrotrons, for example whispering gallery mode, klystron type, backward wave oscillator type, gyro-peniotron and others. The principle of gyrotrons is explained, and about the examples of the developed gyrotrons, the design parameters are shown. For the purpose of using for the LHRF heating in JT-60, a superlarge power klystron of 1 MW output at 2 GHz frequency, which is the largest class in the world, has been developed. Its total length is 2.7 m, and weight is 1.5 t. It features, construction, function and performance are reported. The trend of large power quadrupole tubes is toward stable action with large power in VHF zone, and the typical products in USA and Europe are shown. (Kako, I.)

Ab Initio Analysis of Auger-Assisted Electron Transfer.

Science.gov (United States)

Hyeon-Deuk, Kim; Kim, Joonghan; Prezhdo, Oleg V

2015-01-15

Quantum confinement in nanoscale materials allows Auger-type electron-hole energy exchange. We show by direct time-domain atomistic simulation and analytic theory that Auger processes give rise to a new mechanism of charge transfer (CT) on the nanoscale. Auger-assisted CT eliminates the renown Marcus inverted regime, rationalizing recent experiments on CT from quantum dots to molecular adsorbates. The ab initio simulation reveals a complex interplay of the electron-hole and charge-phonon channels of energy exchange, demonstrating a variety of CT scenarios. The developed Marcus rate theory for Auger-assisted CT describes, without adjustable parameters, the experimental plateau of the CT rate in the region of large donor-acceptor energy gap. The analytic theory and atomistic insights apply broadly to charge and energy transfer in nanoscale systems.

Clean, cheap, convenient: promotion of Electronic cigarettes on YouTube

OpenAIRE

Sears, Clara G.; Walker, Kandi L.; Hart, Joy L.; Lee, Alexander S.; Siu, Allison; Smith, Courteney

2017-01-01

Introduction Videos promoting electronic cigarettes (e-cigarettes) can be easily accessed on YouTube. Marketing claims present in YouTube videos may help shape the public’s opinion of e-cigarettes. Thus, it is important to understand the most frequent marketing claims and video sources. Methods The objectives of this study were to 1) identify marketing claims in YouTube videos that are commonly made on e-cigarette retail websites and 2) compare the frequency of marketing claims in u...

Carbon Nano tube Composites for Electronic Packaging Applications: A Review

International Nuclear Information System (INIS)

Aryasomayajula, L.; Wolter, K.J.

2013-01-01

Composite engineering comprises of metal matrix composites. They have high strength-weight ratio, better stiffness, economical production, and ease of availability of raw materials. The discovery of carbon nano tubes has opened new possibilities to face challenges better. Carbon Nano tubes are known for their high mechanical strength, excellent thermal and electrical properties. Recent research has made progress in fabricating carbon nano tube metal matrix and polymer-based composites. The methods of fabrication of these composites, their properties and possible applications restricted to the field of electronic packaging have been discussed in this paper. Experimental and theoretical calculations have shown improved mechanical and physical properties like tensile stress, toughness, and improved electrical and thermal properties. They have also demonstrated the ease of production of the composites and their adaptability as one can tailor their properties as per the requirement. This paper reviews work reported on fabricating and characterizing carbon- nano tube-based metal matrix and polymer composites. The focus of this paper is mainly to review the importance of these composites in the field of electronics packaging.

Physical design of 9 MeV travelling wave electron linac accelerating tube

International Nuclear Information System (INIS)

Chen Huaibi; Ding Xiaodong; Lin Yuzheng

2000-01-01

An accelerating tube is described. It is a part of an accelerator used for inspection of vehicle cargoes in rail cars, trucks, shipping containers, or airplanes in customs. A klystron with power of 4 MW and frequency of 2856 MHz will be applied to supply microwave power. The electrons can be accelerated by a travelling wave in the accelerating tube about 220 cm long, with a buncher whose capture efficiency is more than 80%. Energy of electrons after travelling through the tube can reach 9 MeV (pulse current intensity 170 mA) or 6 MeV (pulse current intensity 300 mA). Physical design of the accelerating tube, including the calculations of longitudinal particle dynamics, structure parameter and working character is carried out

Position sensitive detector with semiconductor and image electron tube comprising such a detector

International Nuclear Information System (INIS)

Roziere, Guy.

1977-01-01

This invention concerns a position sensitive detector comprising a semiconducting substrate. It also concerns the electron tubes in which the detector may be incorporated in order to obtain an image formed at the tube input by an incident flux of particles or radiation. When a charged particle or group of such particles, electrons in particular, enter the space charge region of an inversely biased semiconductor diode, the energy supplied by these particles releases in the diode a certain number of electron-hole pairs which move in the field existing in the area towards the diode contacts. A corresponding current arises in the connections of this diode which constitutes the signal corresponding to the incident energy. Such a tube or chain of tubes is employed in nuclear medicine for observing parts of the human body, particularly by gamma radiation [fr

Ab initio study of low-energy electron collisions with ethylene

International Nuclear Information System (INIS)

Trevisan, C.S.; Orel, A.E.; Rescigno, T.N.

2003-01-01

We present the results of an investigation of elastic electron scattering by ethylene C 2 H 4 with incident electron energies ranging from 0.5 to 20 eV, using the complex Kohn variational method. These fully ab initio calculations accurately reproduce experimental angular differential cross sections at energies below 3 eV. Low-energy electron scattering by ethylene is sensitive to the inclusion of electronic correlation and target-distortion effects. We therefore report results that describe the dynamic polarization of the target by the incident electron and involve calculations over a range of different geometries, including the effects of nuclear motion in the resonant 2 B 2g symmetry with an adiabatic nuclei treatment of the C-C stretch mode. The inclusion of dynamic polarization and the effect of nuclear motion are equally critical in obtaining accurate results. The calculated cross sections are compared with recent experimental measurements

Measurement of electron beams profile of pierce type electron source using sensor of used Tv tube

International Nuclear Information System (INIS)

Darsono; Suhartono; Suprapto; Elin Nuraini

2015-01-01

The measurement of an electron beam profile has been performed using electron beam monitor based on method of phosphorescent materials. The main components of the electron beam monitor consists of a fluorescent sensor using a used Tv tube, CCTV camera to record images on a Tv screen, video adapter as interface between CCTV and laptop, and the laptop as a viewer and data processing. Two Pierce-type electron sources diode and triode was measured the shape of electron beam profile in real time. Results of the experiments showed that the triode electron source of Pierce type gave the shape of electron beam profiles better than that of the diode electron source .The anode voltage is not so influential on the beam profile shape. The focused voltage in the triode electron source is so influence to the shape of the electron beam profile, but above 5 kV no great effect. It can be concluded that the electron beam monitor can provide real time observations and drawings shape of the electron beam profile displayed on the used Tv tube glass screen which is the real picture of the shape of the electron beam profile. Triode electron source produces a better electron beam profile than that of the diode electron source. (author)

Ab initio density functional theory investigation of crystalline bundles of polygonized single-walled silicon carbide nanotubes

Energy Technology Data Exchange (ETDEWEB)

Moradian, Rostam; Behzad, Somayeh; Chegel, Raad [Physics Department, Faculty of Science, Razi University, Kermanshah (Iran, Islamic Republic of)], E-mail: moradian.rostam@gmail.com

2008-11-19

By using ab initio density functional theory, the structural characterizations and electronic properties of two large-diameter (13, 13) and (14, 14) armchair silicon carbide nanotube (SiCNT) bundles are investigated. Full structural optimizations show that the cross sections of these large-diameter SiCNTs in the bundles have a nearly hexagonal shape. The effects of inter-tube coupling on the electronic dispersions of large-diameter SiCNT bundles are demonstrated. By comparing the band structures of the triangular lattices of (14, 14) SiCNTs with nearly hexagonal and circular cross sections we found that the polygonization of the tubes in the bundle leads to a further dispersion of the occupied bands and an increase in the bandgap by 0.18 eV.

Ab initio density functional theory investigation of crystalline bundles of polygonized single-walled silicon carbide nanotubes

International Nuclear Information System (INIS)

Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

2008-01-01

By using ab initio density functional theory, the structural characterizations and electronic properties of two large-diameter (13, 13) and (14, 14) armchair silicon carbide nanotube (SiCNT) bundles are investigated. Full structural optimizations show that the cross sections of these large-diameter SiCNTs in the bundles have a nearly hexagonal shape. The effects of inter-tube coupling on the electronic dispersions of large-diameter SiCNT bundles are demonstrated. By comparing the band structures of the triangular lattices of (14, 14) SiCNTs with nearly hexagonal and circular cross sections we found that the polygonization of the tubes in the bundle leads to a further dispersion of the occupied bands and an increase in the bandgap by 0.18 eV.

Ab initio density functional theory investigation of crystalline bundles of polygonized single-walled silicon carbide nanotubes

Science.gov (United States)

Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

2008-11-01

By using ab initio density functional theory, the structural characterizations and electronic properties of two large-diameter (13, 13) and (14, 14) armchair silicon carbide nanotube (SiCNT) bundles are investigated. Full structural optimizations show that the cross sections of these large-diameter SiCNTs in the bundles have a nearly hexagonal shape. The effects of inter-tube coupling on the electronic dispersions of large-diameter SiCNT bundles are demonstrated. By comparing the band structures of the triangular lattices of (14, 14) SiCNTs with nearly hexagonal and circular cross sections we found that the polygonization of the tubes in the bundle leads to a further dispersion of the occupied bands and an increase in the bandgap by 0.18 eV.

Electron emission regulator for an x-ray tube filament

International Nuclear Information System (INIS)

Daniels, H.E.; Randall, H.G.

1982-01-01

An x-ray tube ma regulator has an scr phase shift voltage regulator supplying the primary winding of a transformer whose secondary is coupled to the x-ray tube filament. Prior to initiation of an x-ray exposure, the filament is preheated to a temperature corresponding substantially to the electron emissivity needed for obtaining the desired tube ma during an exposure. During the preexposure interval, the phase shift regulator is controlled by a signal corresponding to the sum of signals representative of the voltage applied to the filament transformer, the desired filament voltage and the space charge compensation needed for the selected x-ray tube anode to cathode voltage. When an exposure is initiated, control of the voltage regulator is switched to a circuit that responds to the tube current by controlling the amount of phase shift and, hence, the voltage supplied to the transformer. Transformer leakage current compensation is provided during the exposure interval with a circuit that includes an element whose impedance is varied in accordance with the anode-to-cathode voltage setting so the element drains off tube current as required to cancel the effect of leakage current variations

Ab initio pseudopotential theory

International Nuclear Information System (INIS)

Yin, M.T.; Cohen, M.L.

1982-01-01

The ab initio norm-conserving pseudopotential is generated from a reference atomic configuration in which the pseudoatomic eigenvalues and wave functions outside the core region agree with the corresponding ab initio all-electron results within the density-functional formalism. This paper explains why such pseudopotentials accurately reproduce the all-electron results in both atoms and in multiatomic systems. In particular, a theorem is derived to demonstrate the energy- and perturbation-independent properties of ab initio pseudopotentials

An ab-initio study of mechanical, dynamical and electronic properties of MgEu intermetallic

Science.gov (United States)

Kumar, S. Ramesh; Jaiganesh, G.; Jayalakshmi, V.

2018-04-01

The theoretical investigation on the mechanical, dynamical and electronic properties of MgEu in CsCl-type structure has been carried out through the ab-initio calculations within the framework of the density functional theory and the density functional perturbation theory. For the purpose, Vienna Ab initio Simulation Package and Phonopy packages were used. Our calculated ground-state properties of MgEu are in good agreement with other available results. Our computed elastic constants and phonon spectrum results suggest that MgEu is mechanically and dynamically stable up to 5 GPa. The thermodynamic quantities as a function of temperatures are also reported and discussed. The band structure, density of states and charge density also calculated to understand the electronic properties of MgEu.

Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding

International Nuclear Information System (INIS)

Klevets, Ivan; Bryk, Taras

2014-01-01

Electron-ion structure factors, calculated in ab initio molecular dynamics simulations, are reported for several binary liquids with different kinds of chemical bonding: metallic liquid alloy Bi–Pb, molten salt RbF, and liquid water. We derive analytical expressions for the long-wavelength asymptotes of the partial electron-ion structure factors of binary systems and show that the analytical results are in good agreement with the ab initio simulation data. The long-wavelength behaviour of the total charge structure factors for the three binary liquids is discussed

Investigation of using shrinking method in construction of Institute for Research in Fundamental Sciences Electron Linear Accelerator TW-tube (IPM TW-Linac tube)

Science.gov (United States)

Ghasemi, F.; Abbasi Davani, F.

2015-06-01

Due to Iran's growing need for accelerators in various applications, IPM's electron Linac project has been defined. This accelerator is a 15 MeV energy S-band traveling-wave accelerator which is being designed and constructed based on the klystron that has been built in Iran. Based on the design, operating mode is π /2 and the accelerating chamber consists of two 60cm long tubes with constant impedance and a 30cm long buncher. Amongst all construction methods, shrinking method is selected for construction of IPM's electron Linac tube because it has a simple procedure and there is no need for large vacuum or hydrogen furnaces. In this paper, different aspects of this method are investigated. According to the calculations, linear ratio of frequency alteration to radius change is 787.8 MHz/cm, and the maximum deformation at the tube wall where disks and the tube make contact is 2.7μ m. Applying shrinking method for construction of 8- and 24-cavity tubes results in satisfactory frequency and quality factor. Average deviations of cavities frequency of 8- and 24-cavity tubes to the design values are 0.68 MHz and 1.8 MHz respectively before tune and 0.2 MHz and 0.4 MHz after tune. Accelerating tubes, buncher, and high power couplers of IPM's electron linac are constructed using shrinking method.

Pico-femtosecond image-tube photography in quantum electronics

International Nuclear Information System (INIS)

Schelev, M Ya

2001-01-01

The possibility of experimental achievement of the time resolution of image-converter tubes (ICTs) corresponding to the theoretical limit of 10 fs is considered as applied to quantum electronics problems. A new generation of ICTs with a temporal resolution of 200 - 500 fs has been developed for recording femtosecond laser radiation. The entirely new devices based on time-analysing ICTs such as femtosecond photoelectronic diffractometers, have been created for studying the dynamics of phase transitions in substances using diffrac-tion of electrons with energies ranging from 20 to 40 keV. (femtosecond technologies)

A reconfigurable image tube using an external electronic image readout

Science.gov (United States)

Lapington, J. S.; Howorth, J. R.; Milnes, J. S.

2005-08-01

We have designed and built a sealed tube microchannel plate (MCP) intensifier for optical/NUV photon counting applications suitable for 18, 25 and 40 mm diameter formats. The intensifier uses an electronic image readout to provide direct conversion of event position into electronic signals, without the drawbacks associated with phosphor screens and subsequent optical detection. The Image Charge technique is used to remove the readout from the intensifier vacuum enclosure, obviating the requirement for additional electrical vacuum feedthroughs and for the readout pattern to be UHV compatible. The charge signal from an MCP intensifier is capacitively coupled via a thin dielectric vacuum window to the electronic image readout, which is external to the sealed intensifier tube. The readout pattern is a separate item held in proximity to the dielectric window and can be easily detached, making the system easily reconfigurable. Since the readout pattern detects induced charge and is external to the tube, it can be constructed as a multilayer, eliminating the requirement for narrow insulator gaps and allowing it to be constructed using standard PCB manufacturing tolerances. We describe two readout patterns, the tetra wedge anode (TWA), an optimized 4 electrode device similar to the wedge and strip anode (WSA) but with a factor 2 improvement in resolution, and an 8 channel high speed 50 ohm device, both manufactured as multilayer PCBs. We present results of the detector imaging performance, image resolution, linearity and stability, and discuss the development of an integrated readout and electronics device based on these designs.

Design of an accelerator tube for 500 keV/10 mA electron beam machine

International Nuclear Information System (INIS)

Maksum, W.; Sudjatmoko; Suprapto

1999-01-01

A design of an accelerator tube for 500 keV/10 mA electron beam machine was carried out. This tube was used for focussing and accelerating of electron beams. The tube was designed to consist of some electrodes insulator tubes and a voltage divider. The electrodes was made of stainless steel due to its low outgassing constant and stainless, the insulator was made of pyrex glass due to its low outgassing constant and high temperature proof and the voltage divider was made of high-ohmic resistors used for accelerating potential distribution at the electrodes. The stainless steel electrodes were comic shaped 3 mm thick with 134 mm inlet diameter and 60 mm outlet diameter. The number for this electrodes was 34 so that the potential gap between adjacent electrodes not exceed 15 kV. The insulators were 5 mm thick, 150 mm outer diameter, 140 mm inner diameter and 32 mm long. The insulators were joined to the electrodes by using an epoxy form an accelerator tube. The designed accelerator tube could be constructed and operated at a vacuum of 10 -6 torr and accelerated electron beam at an energy of 500 keV. (author)

Use of an electron penetration cathode ray tube in a colour display console

International Nuclear Information System (INIS)

Nickles, Pierre

1972-01-01

The objective of this research thesis is to study the possibility to obtain a colour image which can be used in cathode ray tube display console. The author describes a cathode ray tube, presents different methods to obtain a colour image (mask tube, electron penetration tube, and intensity change tube), discusses the choice of a cathode ray tube type, and describes its use in a display console. In the next part, the author addresses some theoretical aspects of corrections to be made for spot deflection, spot focussing, and spot brightness. A first version of a mock-up is presented, and experimental results are presented and discussed. A second version is then presented

Electronic states and nature of bonding of the molecule PdGe by all electron ab initio HF–CI calculations and mass spectrometric equilibrium experiments

DEFF Research Database (Denmark)

Shim, Irene; Kingcade, Joseph E. , Jr.; Gingerich, Karl A.

1986-01-01

In the present work we present all-electron ab initio Hartree–Fock (HF) and configuration interaction (CI) calculations of six electronic states of the PdGe molecule. The molecule is predicted to have a 3Pi ground state and two low-lying excited states 3Sigma− and 1Sigma+. The electronic structure...

Ab-initio study on electronic properties of rocksalt SnAs

Science.gov (United States)

Babariya, Bindiya; Vaghela, M. V.; Gajjar, P. N.

2018-05-01

Within the frame work of Local Density Approximation of Exchange and Correlation, ab-initio method of density functional theory with Abinit code is used to compute electronic energy band structure, density of States and charge density of SnAs in rocksalt phase. Our result after optimization for lattice constant agrees with experimental value within 0.59% deviation. The computed electronic energy bands in high symmetry directions Γ→K→X→Γ→L→X→W→L→U shown metallic nature. The lowest band in the electronic band structure is showing band-gap approximately 1.70 eV from next higher band and no crossing between lowest two bands are seen. The density of states revels p-p orbit hybridization between Sn and As atoms. The spherical contour around Sn and As in the charge density plot represent partly ionic and partly covalent bonding. Fermi surface topology is the resultant effect of the single band crossing along L direction at Ef.

Ab-initio crystal structure analysis and refinement approaches of oligo p-benzamides based on electron diffraction data

DEFF Research Database (Denmark)

Gorelik, Tatiana E; van de Streek, Jacco; Kilbinger, Andreas F M

2012-01-01

Ab-initio crystal structure analysis of organic materials from electron diffraction data is presented. The data were collected using the automated electron diffraction tomography (ADT) technique. The structure solution and refinement route is first validated on the basis of the known crystal stru...

All Electron ab initio Investigations of the Three Lowest Lying Electronic States of the RuC Molecule

DEFF Research Database (Denmark)

Shim, Irene; Gingerich, K. A.

2000-01-01

The three lowest-lying electronic states of RuC, (1)Sigma(+), (3)Delta, and (1)Delta, have been investigated by performing all-electron ab initio multi-configuration self-consistent-field (CASSCF) and multi-reference configuration interaction (MRCI) calculations including relativistic corrections....... The electronic ground state is derived as (1)Sigma(+) with the spectroscopic constants r(e) = 1.616 Angstrom and omega(e) = 1085 cm(-1). The lowest-lying excited state, (3)Delta, has r(e) = 1.632 Angstrom, omega(e) = 1063 cm(-1), and T-e = 912 cm(-1). These results are consistent with recent spectroscopic values....... The chemical bonds in all three lowest-lying states are triple bonds composed of one sigma and two pi bonds. (C) 2000 Elsevier Science B.V. All rights reserved....

Electronic transport properties of fullerene functionalized carbon nanotubes: Ab initio and tight-binding calculations

DEFF Research Database (Denmark)

Fürst, Joachim Alexander; Hashemi, J.; Markussen, Troels

2009-01-01

Fullerene functionalized carbon nanotubes-NanoBuds-form a novel class of hybrid carbon materials, which possesses many advantageous properties as compared to the pristine components. Here, we report a theoretical study of the electronic transport properties of these compounds. We use both ab init...

A Thin detector with ionization tubes for high energy electrons and photons

International Nuclear Information System (INIS)

Amatuni, Ts. A.; Denisov, S.P.; Krasnokutsky, R.N.; Lebedenko, V.N.; Shuvalov, R.S.

1981-01-01

A possibility to measure the energy of electrons and photons with a simple detector, consisting of a lead convertor and ionization tubes filled with pure argon, has been studied. The measurements have been performed in a 26.6 GeV electron beam. The best energy resolution approximately 16% was achieved for the convertor thickness 40 mm and argon pressure > 20 atm. The performance of the detector in magnetic field up to 16 kGs has been also studied. It turned out that the mean pulse height rises approximately linearly with increasing magnetic field and becomes flat at H approximately 10 kGs. This behaviour is the same for magnetic field perpendicular and parallel with respect to the ionization tubes. The energy resolution depends weakly on the magnetic field. Ionization tubes filled with argon or xenon under high pressure may be used for minimum ionizing particle detection [ru

Design of spherical electron gun for ultra high frequency, CW power inductive output tube

International Nuclear Information System (INIS)

Kaushik, Meenu; Joshi, L. M.

2016-01-01

Inductive Output Tube (IOT) is an amplifier that usually operates in UHF range. It is an electron tube whose basic structure is similar to conventional vacuum devices. This device is widely used in broadcast applications but is now being explored for scientific applications also specifically, particle accelerators and fusion plasma heating purposes. The paper describes the design approach of a spherical gridded electron gun of a 500 MHz, 100 kW CW power IOT. The electron gun structure has been simulated and optimized for operating voltage and current of 40kV and 3.5 A respectively. The electromagnetic analysis of this spherical electron gun has been carried out in CST and TRAK codes.

Design of spherical electron gun for ultra high frequency, CW power inductive output tube

Energy Technology Data Exchange (ETDEWEB)

Kaushik, Meenu, E-mail: mkceeri@gmail.com; Joshi, L. M., E-mail: lmj1953@gmail.com [Microwave Tubes Division, CSIR-Central Electronics Engineering Research Institute (CEERI), Pilani, Rajasthan (India); Academy of Scientific and Innovative Research (AcSIR), New Delhi (India)

2016-03-09

Inductive Output Tube (IOT) is an amplifier that usually operates in UHF range. It is an electron tube whose basic structure is similar to conventional vacuum devices. This device is widely used in broadcast applications but is now being explored for scientific applications also specifically, particle accelerators and fusion plasma heating purposes. The paper describes the design approach of a spherical gridded electron gun of a 500 MHz, 100 kW CW power IOT. The electron gun structure has been simulated and optimized for operating voltage and current of 40kV and 3.5 A respectively. The electromagnetic analysis of this spherical electron gun has been carried out in CST and TRAK codes.

Electronics for the CMS muon drift tube chambers the read-out minicrate

CERN Document Server

Fernandez Bedoya, Cristina; Oller, Juan Carlos; Willmott, Carlos

2005-01-01

On the Compact Muon Solenoid (CMS) experimentat the Large Hadron Collider (LHC) at the CERN laboratory, the drift tube chambers are responsible for muon detection and precise momentum measurement. In this paper the first level of the read out electronics for these drift tube chambers is described. These drift tube chambers will be located inside the muon barrel detector in the so-called minicrates (MCs), attached to the chambers. The read out boards (ROBs) are the main component of this first level data acquisition system, and they are responsible for the time digitalization related to Level 1 Accept (L1A) trigger of the incoming signals from the front-end electronics, followed by a consequent data merging to the next stages of the data acquisition system. ROBs' architecture and functionality have been exhaustively tested, as well as their capability of operation beyond the expected environmental conditions inside the CMS detector. Due to the satisfactory results obtained, final production of ROBs and their a...

Electronic properties of liquid Hg-In alloys : Ab-initio molecular dynamics study

International Nuclear Information System (INIS)

Sharma, Nalini; Ahluwalia, P. K.; Thakur, Anil

2016-01-01

Ab-initio molecular dynamics simulations are performed to study the structural properties of liquid Hg-In alloys. The interatomic interactions are described by ab-initio pseudopotentials given by Troullier and Martins. Three liquid Hg-In alloys (Hg_1_0In_9_0, Hg_3_0In_7_0_,_. Hg_5_0In_5_0, Hg_7_0In_3_0, and Hg_9_0Pb_1_0) at 299 K are considered. The calculated results for liquid Hg (l-Hg) and lead (l-In) are also drawn. Along with the calculated results of considered five liquid alloys of Hg-In alloy. The results obtained from electronic properties namely total density of state and partial density of states help to find the local arrangement of Hg and In atoms and the presence of liquid state in the considered five alloys.

Quantum chemistry the development of ab initio methods in molecular electronic structure theory

CERN Document Server

Schaefer III, Henry F

2004-01-01

This guide is guaranteed to prove of keen interest to the broad spectrum of experimental chemists who use electronic structure theory to assist in the interpretation of their laboratory findings. A list of 150 landmark papers in ab initio molecular electronic structure methods, it features the first page of each paper (which usually encompasses the abstract and introduction). Its primary focus is methodology, rather than the examination of particular chemical problems, and the selected papers either present new and important methods or illustrate the effectiveness of existing methods in predi

Efficient Ab-Initio Electron Transport Calculations for Heterostructures by the Nonequilibrium Green’s Function Method

Directory of Open Access Journals (Sweden)

Hirokazu Takaki

2014-01-01

Full Text Available We present an efficient computation technique for ab-initio electron transport calculations based on density functional theory and the nonequilibrium Green’s function formalism for application to heterostructures with two-dimensional (2D interfaces. The computational load for constructing the Green’s functions, which depends not only on the energy but also on the 2D Bloch wave vector along the interfaces and is thus catastrophically heavy, is circumvented by parallel computational techniques with the message passing interface, which divides the calculations of the Green’s functions with respect to energy and wave vectors. To demonstrate the computational efficiency of the present code, we perform ab-initio electron transport calculations of Al(100-Si(100-Al(100 heterostructures, one of the most typical metal-semiconductor-metal systems, and show their transmission spectra, density of states (DOSs, and dependence on the thickness of the Si layers.

Electron ejection cross sections in electron and ion impact ionization: Ab initio and semiempirical calculations

International Nuclear Information System (INIS)

Manson, S.T.; Miller, J.H.; Pacific Northwest Lab., Richland, WA)

1983-01-01

Ionization cross sections for heavy ions and electrons incident on various atoms and molecules are required in the modeling of the interaction of radiation with matter. For each case, the energy distribution of secondary electrons (the single differential cross section, SDCS) is needed over a broad range of projectile and secondary electron (delta-ray) energies. In many cases the energy and angular distribution of secondary electrons (the double differential cross section, DDCS) is also necessary. Clearly, it would be desirable to have laboratory SDCS and DDCS measurements for all of the cases required. For a variety of reasons, this is not yet possible. Thus, one must turn elsewhere to obtain the needed cross sections. In this paper, we discuss cross sections obtained in two different ways; ab initio theory based on the first Born approximation, and a semi-empirical method based on the Bethe-Born Approximation. In both cases, results on helium will be presented since the largest amount of data is available in this case. Applications of both methods to other target species are given in the references. The accuracy of the methods and plans for the near future are also discussed. 23 references, 6 figures

Design and construction of tetrode tube modulator for high power electron accelerator

Directory of Open Access Journals (Sweden)

A M Poursaleh

2015-09-01

Full Text Available In this paper, a high power tetrode tube (TH781-200kW, cw modulator is designed and implemented. This modulator is used for a part of RF system of the first Iranian high power electron accelerator project with similar structure to Rhodotron accelerator. Regarding to the level of sensitive and importance of TH781 tube the modulator system designed with high accuracy. So beside of power supplies design the control circuits for protection of the tube have been considered. The results of test and operation of this system that have been constructed in Iran for fist time is very satisfactory

Investigations of single-electron avalanches in a proportional drift tube

International Nuclear Information System (INIS)

Anderson, W.S.; Armitage, J.C.; Chevreau, P.; Heinrich, J.G.; Lu, C.; McDonald, I.; McDonald, K.T.; Miller, B.; Secrest, D.; Weckel, J.

1990-01-01

Detailed information on single-electron drift and avalanche behavior has a basic interest in an investigation of gas-chamber performance. Its timing, avalanche distribution, attachment by the working gas mixtures, etc., provide various criteria for choosing the best suitable gas mixture under a specific experimental circumstance. Investigations of single-electron avalanches in a proportional drift tube have been carried out with a pulsed N 2 laser. The study consists of two aspects: timing properties, and fluctuations in the gas avalanche

Ionizing radiation effect study by electron beam on acrylonitrile butadiene styrene - ABS terpolymer

International Nuclear Information System (INIS)

Landi, Tania Regina Lourenco

2003-01-01

The great advantage in the researches involving development has as objective to increase significantly the quality of the products. The ABS (acrylonitrile, butadiene, styrene) resins are terpolymers formed by an elastomer and two thermoplastics amorphous components. The three different monomeric units from the terpolymer ABS contribute separately to the material characteristics exhibited. The molecular stiffness originating from polystyrene and the benzene ring hanging on the chain is responsible for the flexion module ABS. The acrylonitrile and the styrene incorporated butadiene exercises strong influence in the resistance to the impact because it reduces the bonding among them. The engineering use of this terpolymer became important due their mechanical properties and mainly, for the responses of this to tensions or deformations applied. The polymeric materials, when submitted to the ionizing radiation are modified by the transference of energy to these materials, introducing excitation and ionization of the molecules, generating chemical reactions that can produce permanent modifications in the polymeric physicochemical structure. The induced modifications can result in the polymeric material degradation or crosslinking, which can result in the improvement of some properties. This work has, as objective, to study the electron beam ionizing radiation effect, at different doses, in the properties of the polymer ABS. The studied properties were: tensile strength at break, elongation at break, Izod impact strength, flexural strength, melt flow index, Vicat softening temperature and the thermic distortion temperature. Also researches on Differential Scanning Calorimetry (DSC) and Thermogravimetric Analyses (TGA) were accomplished. From the experimental results, it was showed that for doses until 500 kGy, at 22.6 kGy/s dose rate, in the presence of air, the crosslinking process of ABS prevails. (author)

Observation of electron beam moiré fringes in an image conversion tube

Energy Technology Data Exchange (ETDEWEB)

Lei, Yunfei; Liao, Yubo [Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education, Shenzhen University, Shenzhen 518060 (China); Long, Jing-hua [College of Physics Science and Technology, Shenzhen University, Shenzhen 518060 (China); Cai, Houzhi; Bai, Yanli [Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education, Shenzhen University, Shenzhen 518060 (China); Liu, Jinyuan, E-mail: ljy@szu.edu.cn [Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education, Shenzhen University, Shenzhen 518060 (China)

2016-11-15

An image conversion tube with a magnetic lens was designed to observe electron beam moiré fringes. Electron beam moiré fringes result from the interference between the photocathode and the anode meshes. The photocathode had a strip line structure with a spatial frequency of 10 L/mm. The anode mesh had a fixed spatial frequency of 10 L/mm, and could be rotated around the axis of the image tube. The changes to the fringe direction and the spacing as a function of the rotation angle between the photocathode and the anode mesh were examined. The experimental results agreed with the theoretical analysis. Moiré fringes with a modulation of ~20% were obtained using a 3 keV electron beam. - Highlights: • Observe the electron beam moiré fringes in large angle of view. • The changes to the fringe direction and the spacing as a function of the rotation angle between the two gratings were examined. • Modulations of the moiré fringes in different rotation angle are recorded.

Observation of electron beam moiré fringes in an image conversion tube

International Nuclear Information System (INIS)

Lei, Yunfei; Liao, Yubo; Long, Jing-hua; Cai, Houzhi; Bai, Yanli; Liu, Jinyuan

2016-01-01

An image conversion tube with a magnetic lens was designed to observe electron beam moiré fringes. Electron beam moiré fringes result from the interference between the photocathode and the anode meshes. The photocathode had a strip line structure with a spatial frequency of 10 L/mm. The anode mesh had a fixed spatial frequency of 10 L/mm, and could be rotated around the axis of the image tube. The changes to the fringe direction and the spacing as a function of the rotation angle between the photocathode and the anode mesh were examined. The experimental results agreed with the theoretical analysis. Moiré fringes with a modulation of ~20% were obtained using a 3 keV electron beam. - Highlights: • Observe the electron beam moiré fringes in large angle of view. • The changes to the fringe direction and the spacing as a function of the rotation angle between the two gratings were examined. • Modulations of the moiré fringes in different rotation angle are recorded.

Ab initio study of He-He interactions in homogeneous electron gas

Energy Technology Data Exchange (ETDEWEB)

Wang, Jinlong; Niu, Liang-Liang; Zhang, Ying, E-mail: zhyi@buaa.edu.cn

2017-02-15

Highlights: • Helium atoms interact via the He induced Friedel oscillations of electron densities. • He-He global binding energy minimum of ∼−0.09 eV is reached at an optimal electron density of 0.04 e/Å{sup 3}, corresponding to an optimal He-He separation of ∼1.7 Å. • The present results can qualitatively interpret the well-known He self-trapping behavior in metals. - Abstract: We have investigated the immersion energy of a single He and the He-He interactions in homogeneous electron gas using ab initio calculations. It is found that He dislikes electrons and He-He interact via the He induced Friedel oscillations of electron densities. A critical electron density at which the global binding energy extremum shifts from the first minimum to the second one is identified. We also discover that the He-He global binding energy minimum of ∼−0.09 eV is reached at an optimal electron density of 0.04 e/Å{sup 3}, corresponding to an optimal He-He separation of ∼1.7 Å. Further, the He atoms are found to gain a trivial amount of 2s and 2p states from the free electrons, inducing a hybridization between the He s- and p-states. The present results can qualitatively interpret the well-known He self-trapping behavior in metals.

Design of planar electron gun for UHF range, CW power inductive output tube

International Nuclear Information System (INIS)

Kaushik, Meenu; Joshi, L.M.

2015-01-01

Inductive Output Tube (lOT) is an amplifier which is now-a-days in demand for scientific applications. For every vacuum tube, electron gun is an important part and in fact considered as the heart of the tube. Hence, designing of this component is very crucial for efficient operation of the device throughout its lifetime. This paper is all about the electromagnetic (EM) design of planar electron gun of 40 kV, 3.5 A beam voltage and beam current respectively, for a 100 kW CW power lOT operating in UHF range. The design considerations and basic equations involved in its design are included in the paper. The gun structure has been optimized for getting the desired beam characteristics. The simulation results including the beam profile along with the beam current are shown using two commercial codes namely TRAK and MAGIC code. Planar shape of electron beam reduces space charge forces in the beam itself and consequently beam energy spread for a given current. The magnetic focusing of planar beam is easier comparative to spherical beam hence, this structure has been adopted for this particular device design. (author)

Intra-oral electron therapy for carcinoma of the oral cavity using transparent acrylic tubes

International Nuclear Information System (INIS)

Terashima, Hiromi; Nakata, Hajime; Yoshiura, Takao; Ogawa, Masato; Yoshida, Akio; Ikemura, Kunio

1986-01-01

Intra-oral electron therapy for carcinoma of the oral cavity is a well-established treatment modality. However, the conventional metallic tubes were inconvenient to use because the irradiation field had to be confirmed by a side mirror. We devised transparent acrylic tubes which enable the positioning easy by confirming the tumor and irradiation field directry. Seven cases of various intra-oral carcinomas were treated with these new transparent acrylic tubes and good results were obtained. (author)

Four-stranded mini microtubules formed by Prosthecobacter BtubAB show dynamic instability.

Science.gov (United States)

Deng, Xian; Fink, Gero; Bharat, Tanmay A M; He, Shaoda; Kureisaite-Ciziene, Danguole; Löwe, Jan

2017-07-18

Microtubules, the dynamic, yet stiff hollow tubes built from αβ-tubulin protein heterodimers, are thought to be present only in eukaryotic cells. Here, we report a 3.6-Å helical reconstruction electron cryomicroscopy structure of four-stranded mini microtubules formed by bacterial tubulin-like Prosthecobacter dejongeii BtubAB proteins. Despite their much smaller diameter, mini microtubules share many key structural features with eukaryotic microtubules, such as an M-loop, alternating subunits, and a seam that breaks overall helical symmetry. Using in vitro total internal reflection fluorescence microscopy, we show that bacterial mini microtubules treadmill and display dynamic instability, another hallmark of eukaryotic microtubules. The third protein in the btub gene cluster, BtubC, previously known as "bacterial kinesin light chain," binds along protofilaments every 8 nm, inhibits BtubAB mini microtubule catastrophe, and increases rescue. Our work reveals that some bacteria contain regulated and dynamic cytomotive microtubule systems that were once thought to be only useful in much larger and sophisticated eukaryotic cells.

Methods of measurements on incidental X-radiation from electron tubes

International Nuclear Information System (INIS)

1977-01-01

The standard describes the method for detection of x-radiation and the method for the direct and indirect measurement of field pattern and exposure rate of random incidental radiation emanating from high voltage electron tubes. Required apparatus and calibration procedure for the exposure rate meter or film mount are described. (M.G.B.)

Tagging of Test Tubes with Electronic p-Chips for Use in Biorepositories.

Science.gov (United States)

Mandecki, Wlodek; Kopacka, Wesley M; Qian, Ziye; Ertwine, Von; Gedzberg, Katie; Gruda, Maryann; Reinhardt, David; Rodriguez, Efrain

2017-08-01

A system has been developed to electronically tag and track test tubes used in biorepositories. The system is based on a light-activated microtransponder, also known as a "p-Chip." One of the pressing problems with storing and retrieving biological samples at low temperatures is the difficulty of reliably reading the identification (ID) number that links each storage tube with the database containing sample details. Commonly used barcodes are not always reliable at low temperatures because of poor adhesion of the label to the test tube and problems with reading under conditions of frost and ice accumulation. Traditional radio frequency identification (RFID) tags are not cost effective and are too large for this application. The system described herein consists of the p-Chip, p-Chip-tagged test tubes, two ID readers (for single tubes or for racks of tubes), and software. We also describe a robot that is configured for retrofitting legacy test tubes in biorepositories with p-Chips while maintaining the temperature of the sample below -50°C at all times. The main benefits of the p-Chip over other RFID devices are its small size (600 × 600 × 100 μm) that allows even very small tubes or vials to be tagged, low cost due to the chip's unitary construction, durability, and the ability to read the ID through frost and ice.

Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

Science.gov (United States)

Ferreira da Silva, F.; Lange, E.; Limão-Vieira, P.; Jones, N. C.; Hoffmann, S. V.; Hubin-Franskin, M.-J.; Delwiche, J.; Brunger, M. J.; Neves, R. F. C.; Lopes, M. C. A.; de Oliveira, E. M.; da Costa, R. F.; Varella, M. T. do N.; Bettega, M. H. F.; Blanco, F.; García, G.; Lima, M. A. P.; Jones, D. B.

2015-10-01

The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5-10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range.

Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

International Nuclear Information System (INIS)

Ferreira da Silva, F.; Lange, E.; Limão-Vieira, P.; Jones, N. C.; Hoffmann, S. V.; Hubin-Franskin, M.-J.; Delwiche, J.; Brunger, M. J.

2015-01-01

The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5–10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range

Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

Energy Technology Data Exchange (ETDEWEB)

Ferreira da Silva, F.; Lange, E. [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Limão-Vieira, P., E-mail: plimaovieira@fct.unl.pt, E-mail: michael.brunger@flinders.edu.au, E-mail: maplima@ifi.unicamp.br [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Jones, N. C.; Hoffmann, S. V. [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade, DK-8000 Århus C (Denmark); Hubin-Franskin, M.-J.; Delwiche, J. [Départment de Chimie, Institut de Chimie-Bât. B6C, Université de Liège, B-4000 Liège 1 (Belgium); Brunger, M. J., E-mail: plimaovieira@fct.unl.pt, E-mail: michael.brunger@flinders.edu.au, E-mail: maplima@ifi.unicamp.br [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia); and others

2015-10-14

The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5–10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range.

Analysis of microwave amplifier and frequency multiplier tube with a multipactor electron gun

International Nuclear Information System (INIS)

Yokoo, Kuniyoshi; Ono, Shoichi; Tai, Dong-Zhe.

1983-01-01

The performance analysis was made for a multipactor microwave tube with the aim of realizing a microwave amplifier or a frequency multiplier tube with a multipactor cathode with high efficiency and high power. The possibility for producing the multipactor tube with high efficiency and high power was shown by using effectively the characteristics of the multipactor cathode which emits pulsed electron current with narrow band, synchronizing with high frequency period. As the operating conditions for the multipactor cathode, it was shown that the wide spacing of the cathode was needed for the operation in high operating power, and the narrow spacing was needed for the operation in high efficiency and for reducing power consumption. It was also shown that there were the best values of the high-frequency voltage for the cathode operation. The study by the simulation for the multipactor cathode and for the acceleration zone of electron current was also performed to examine the possible performance for a microwave amplifier and a frequency multiplier tube. For the use of the multipactor cathode with a spacing of 1 mm, the conversion efficiency for d. c. input power was 86, 56 and 31 % for the primary, the secondary and the tertiary harmonic wave amplifications, respectively. (Asami, T.)

Ab initio electronic structure and correlations in pristine and potassium-doped molecular crystals of copper phthalocyanine

NARCIS (Netherlands)

Giovannetti, G.; Brocks, G.; van den Brink, J.

2008-01-01

We investigate the effect that potassium intercalation has on the electronic structure of copper phthalocyanine (CuPc) molecular crystals by means of ab initio density functional calculations. Pristine CuPc (in its alpha and beta structures) is found to be an insulator containing local magnetic

Structural, dynamical, electronic, and bonding properties of laser-heated silicon: An ab initio molecular-dynamics study

NARCIS (Netherlands)

Silvestrelli, P.-L.; Alavi, A.; Parrinello, M.; Frenkel, D.

1997-01-01

The method of ab initio molecular dynamics, based on finite-temperature density-functional theory, is used to simulate laser heating of crystalline silicon. We found that a high concentration of excited electrons dramatically weakens the covalent bonding. As a result the system undergoes a melting

Systematic ab initio study of the electronic and magnetic properties of different pure and mixed iron systems

International Nuclear Information System (INIS)

Izquierdo, J.; Vega, A.; Balbas, L. C.; Sanchez-Portal, Daniel; Junquera, Javier; Artacho, Emilio; Soler, Jose M.; Ordejon, Pablo

2000-01-01

We present a theoretical study of the electronic and magnetic properties of iron systems in different environments: pure iron systems [dimer, bcc bulk, (100) surface, and free-standing iron monolayer], and low-dimensional iron systems deposited on Ag (100) surface (monoatomic linear wires, iron monolayer, planar, and three-dimensional clusters). Electronic and magnetic properties have been calculated using a recently developed total-energy first-principles method based on density-functional theory with numerical atomic orbitals as a basis set for the description of valence electrons and nonlocal pseudopotentials for the atomic core. The Kohn-Sham equations are solved self-consistently within the generalized gradient approximation for the exchange-correlation potential. Tests on the pseudopotential, the basis set, grid spacing, and k sampling are carefully performed. This technique, which has been proved to be very efficient for large nonmagnetic systems, is applied in this paper to calculate electronic and magnetic properties of different iron nanostructures. The results compare well with previous ab initio all-electron calculations and with experimental data. The method predicts the correct trends in the magnetic moments of Fe systems for a great variety of environments and requires a smaller computational effort than other ab initio methods. (c) 2000 The American Physical Society

Systematic ab initio study of the electronic and magnetic properties of different pure and mixed iron systems

Energy Technology Data Exchange (ETDEWEB)

Izquierdo, J. [Departamento de Fisica Teorica, Universidad de Valladolid, E-47011 Valladolid, (Spain); Vega, A. [Departamento de Fisica Teorica, Universidad de Valladolid, E-47011 Valladolid, (Spain); Balbas, L. C. [Departamento de Fisica Teorica, Universidad de Valladolid, E-47011 Valladolid, (Spain); Sanchez-Portal, Daniel [Department of Physics and Materials Research Laboratory, University of Illinois, Urbana, Illinois 61801 (United States); Junquera, Javier [Departamento de Fisica de la Materia Condensada, C-III, and Institut Nicolas Cabrera, Universidad Autonoma de Madrid, 28049 Madrid, (Spain); Artacho, Emilio [Departamento de Fisica de la Materia Condensada, C-III, and Institut Nicolas Cabrera, Universidad Autonoma de Madrid, 28049 Madrid, (Spain); Soler, Jose M. [Department of Physics, Harvard University, Cambridge, Massachusetts 02138 (United States); Ordejon, Pablo [Institut de Ciencia de Materials de Barcelona (CSIC), Campus de la U.A.B., Bellaterra, E-08193 Barcelona, (Spain)

2000-05-15

We present a theoretical study of the electronic and magnetic properties of iron systems in different environments: pure iron systems [dimer, bcc bulk, (100) surface, and free-standing iron monolayer], and low-dimensional iron systems deposited on Ag (100) surface (monoatomic linear wires, iron monolayer, planar, and three-dimensional clusters). Electronic and magnetic properties have been calculated using a recently developed total-energy first-principles method based on density-functional theory with numerical atomic orbitals as a basis set for the description of valence electrons and nonlocal pseudopotentials for the atomic core. The Kohn-Sham equations are solved self-consistently within the generalized gradient approximation for the exchange-correlation potential. Tests on the pseudopotential, the basis set, grid spacing, and k sampling are carefully performed. This technique, which has been proved to be very efficient for large nonmagnetic systems, is applied in this paper to calculate electronic and magnetic properties of different iron nanostructures. The results compare well with previous ab initio all-electron calculations and with experimental data. The method predicts the correct trends in the magnetic moments of Fe systems for a great variety of environments and requires a smaller computational effort than other ab initio methods. (c) 2000 The American Physical Society.

Functionalization of silicon-doped single walled carbon nanotubes at the doping site: An ab initio study

International Nuclear Information System (INIS)

Song Chen; Xia Yueyuan; Zhao Mingwen; Liu Xiangdong; Li Feng; Huang Boda; Zhang Hongyu; Zhang Bingyun

2006-01-01

We performed ab initio calculations on the cytosine-functionalized silicon-doped single walled carbon nanotubes (SWNT). The results show that silicon substitutional doping to SWNT can dramatically change the atomic and electronic structures of the SWNT. And more importantly, it may provide an efficient pathway for further sidewall functionalization to synthesize more complicated SWNT based complex materials, for example, our previously proposed base-functionalized SWNTs, because the doping silicon atom can improve the reaction activity of the tube at the doping site due to its preference to form sp3 hybridization bonding

Ab initio calculation of the electronic spectrum of azobenzene dyes and its impact on the design of optical data storage materials

DEFF Research Database (Denmark)

Åstrand, Per-Olof; Ramanujam, P.S.; Hvilsted, Søren

2000-01-01

Electronic excitation energies of 16 azobenzene dyes have been calculated by ab initio methods within the second-order polarization propagator approximation (SOPPA). Good agreement with expriment is found for the lowest singlet and triplet states for both the trans- and cis-azobenzene molecules......, the experimental singlet π → π* transitions are reproduced for a set of azobenzene dyes with different electron donor and acceptor groups and the correct shifts in excitation energy are obtained for the different substituents. It has also been demonstrated that ab initio methods can be used to determine suitable...

Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations

Energy Technology Data Exchange (ETDEWEB)

Kubas, Adam; Blumberger, Jochen, E-mail: j.blumberger@ucl.ac.uk [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Hoffmann, Felix [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, Universitätsstr. 150, 44801 Bochum (Germany); Heck, Alexander; Elstner, Marcus [Institute of Physical Chemistry, Karlsruhe Institute of Technology, Fritz-Haber-Weg 6, 76131 Karlsruhe (Germany); Oberhofer, Harald [Department of Chemistry, Technical University of Munich, Lichtenbergstr. 4, 85747 Garching (Germany)

2014-03-14

We introduce a database (HAB11) of electronic coupling matrix elements (H{sub ab}) for electron transfer in 11 π-conjugated organic homo-dimer cations. High-level ab inito calculations at the multireference configuration interaction MRCI+Q level of theory, n-electron valence state perturbation theory NEVPT2, and (spin-component scaled) approximate coupled cluster model (SCS)-CC2 are reported for this database to assess the performance of three DFT methods of decreasing computational cost, including constrained density functional theory (CDFT), fragment-orbital DFT (FODFT), and self-consistent charge density functional tight-binding (FODFTB). We find that the CDFT approach in combination with a modified PBE functional containing 50% Hartree-Fock exchange gives best results for absolute H{sub ab} values (mean relative unsigned error = 5.3%) and exponential distance decay constants β (4.3%). CDFT in combination with pure PBE overestimates couplings by 38.7% due to a too diffuse excess charge distribution, whereas the economic FODFT and highly cost-effective FODFTB methods underestimate couplings by 37.6% and 42.4%, respectively, due to neglect of interaction between donor and acceptor. The errors are systematic, however, and can be significantly reduced by applying a uniform scaling factor for each method. Applications to dimers outside the database, specifically rotated thiophene dimers and larger acenes up to pentacene, suggests that the same scaling procedure significantly improves the FODFT and FODFTB results for larger π-conjugated systems relevant to organic semiconductors and DNA.

Ab initio theoretical calculations of the electronic excitation energies of small water clusters.

Science.gov (United States)

Tachikawa, Hiroto; Yabushita, Akihiro; Kawasaki, Masahiro

2011-12-14

A direct ab initio molecular dynamics method has been applied to a water monomer and water clusters (H(2)O)(n) (n = 1-3) to elucidate the effects of zero-point energy (ZPE) vibration on the absorption spectra of water clusters. Static ab initio calculations without ZPE showed that the first electronic transitions of (H(2)O)(n), (1)B(1)←(1)A(1), are blue-shifted as a function of cluster size (n): 7.38 eV (n = 1), 7.58 eV (n = 2) and 8.01 eV (n = 3). The inclusion of the ZPE vibration strongly affects the excitation energies of a water dimer, and a long red-tail appears in the range of 6.42-6.90 eV due to the structural flexibility of a water dimer. The ultraviolet photodissociation of water clusters and water ice surfaces is relevant to these results.

Ab initio density functional theory investigation of structural and electronic properties of double-walled silicon carbide nanotubes

Science.gov (United States)

Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

2009-12-01

By using ab initio density functional theory, the structural and electronic properties of (n,n)@(11,11) double-walled silicon carbide nanotubes (SiCNTs) are investigated. Our calculations reveal the existence of an energetically favorable double-walled nanotube whose interwall distance is about 4.3 Å. Interwall spacing and curvature difference are found to be essential for the electronic states around the Fermi level.

Ab initio, mean field theory and series expansions calculations study of electronic and magnetic properties of antiferromagnetic MnSe alloys

Energy Technology Data Exchange (ETDEWEB)

Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, BP. 63, 46000 Safi (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Mounkachi, O.; El Moussaoui, H. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

2014-06-01

Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the MnSe lattice. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Mn lattices. Magnetic moments considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The zero-field high temperature static susceptibility series of the spin −4.28 nearest-neighbor Ising model on face centered cubic (fcc) and lattices is thoroughly analyzed by means of a power series coherent anomaly method (CAM). The exchange interaction between the magnetic atoms and the Néel temperature are deduced using the mean filed and HTSEs theories. - Highlights: • Ab initio calculations are used to investigate both electronic and magnetic properties of the MnSe alloys. • Obtained data from ab initio calculations are used as input for the HTSEs. • The Néel temperature is obtained for MnSe alloys.

Ab Initio Calculations of the Electronic Structures and Biological Functions of Protein Molecules

Science.gov (United States)

Zheng, Haoping

2003-04-01

The self-consistent cluster-embedding (SCCE) calculation method reduces the computational effort from M3 to about M1 (M is the number of atoms in the system) with unchanged calculation precision. So the ab initio, all-electron calculation of the electronic structure and biological function of protein molecule becomes a reality, which will promote new proteomics considerably. The calculated results of two real protein molecules, the trypsin inhibitor from the seeds of squash Cucurbita maxima (CMTI-I, 436 atoms) and the Ascaris trypsin inhibitor (912 atoms, two three-dimensional structures), are presented. The reactive sites of the inhibitors are determined and explained. The precision of structure determination of inhibitors are tested theoretically.

Ab initio calculation of the electronic absorption spectrum of liquid water

International Nuclear Information System (INIS)

Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa

2014-01-01

The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O–H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase

AB stacked few layer graphene growth by chemical vapor deposition on single crystal Rh(1 1 1) and electronic structure characterization

International Nuclear Information System (INIS)

Kordatos, Apostolis; Kelaidis, Nikolaos; Giamini, Sigiava Aminalragia; Marquez-Velasco, Jose; Xenogiannopoulou, Evangelia; Tsipas, Polychronis; Kordas, George; Dimoulas, Athanasios

2016-01-01

Highlights: • Growth of non-defective few layer graphene on Rh(1 1 1) substrates using an ambient- pressure CVD method. • Control of graphene stacking order via the cool-down rate. • Graphene is grown with a mainly AB-stacking geometry on single-crystalline Rhodium for a slow cool-down rate and non-AB for a very fast cool-down. • Good epitaxial orientation of the surface is presented through the RHEED data and confirmed with ARPES characterization for the lower cool-down rate, where graphene's ΓK direction a perfectly aligned with the ΓK direction of the Rh(1 1 1) single crystal. - Abstract: Graphene synthesis on single crystal Rh(1 1 1) catalytic substrates is performed by Chemical Vapor Deposition (CVD) at 1000 °C and atmospheric pressure. Raman analysis shows full substrate coverage with few layer graphene. It is found that the cool-down rate strongly affects the graphene stacking order. When lowered, the percentage of AB (Bernal) -stacked regions increases, leading to an almost full AB stacking order. When increased, the percentage of AB-stacked graphene regions decreases to a point where almost a full non AB-stacked graphene is grown. For a slow cool-down rate, graphene with AB stacking order and good epitaxial orientation with the substrate is achieved. This is indicated mainly by Raman characterization and confirmed by Reflection high-energy electron diffraction (RHEED) imaging. Additional Scanning Tunneling Microscopy (STM) topography data confirm that the grown graphene is mainly an AB-stacked structure. The electronic structure of the graphene/Rh(1 1 1) system is examined by Angle resolved Photo-Emission Spectroscopy (ARPES), where σ and π bands of graphene, are observed. Graphene's ΓK direction is aligned with the ΓK direction of the substrate, indicating no significant contribution from rotated domains.

AB stacked few layer graphene growth by chemical vapor deposition on single crystal Rh(1 1 1) and electronic structure characterization

Energy Technology Data Exchange (ETDEWEB)

Kordatos, Apostolis [National Center for Scientific Research “Demokritos”, Athens, 15310 (Greece); Kelaidis, Nikolaos, E-mail: n.kelaidis@inn.demokritos.gr [National Center for Scientific Research “Demokritos”, Athens, 15310 (Greece); Giamini, Sigiava Aminalragia [National Center for Scientific Research “Demokritos”, Athens, 15310 (Greece); University of Athens, Department of Physics, Section of Solid State Physics, Athens, 15684 Greece (Greece); Marquez-Velasco, Jose [National Center for Scientific Research “Demokritos”, Athens, 15310 (Greece); National Technical University of Athens, Department of Physics, Athens, 15784 Greece (Greece); Xenogiannopoulou, Evangelia; Tsipas, Polychronis; Kordas, George; Dimoulas, Athanasios [National Center for Scientific Research “Demokritos”, Athens, 15310 (Greece)

2016-04-30

Highlights: • Growth of non-defective few layer graphene on Rh(1 1 1) substrates using an ambient- pressure CVD method. • Control of graphene stacking order via the cool-down rate. • Graphene is grown with a mainly AB-stacking geometry on single-crystalline Rhodium for a slow cool-down rate and non-AB for a very fast cool-down. • Good epitaxial orientation of the surface is presented through the RHEED data and confirmed with ARPES characterization for the lower cool-down rate, where graphene's ΓK direction a perfectly aligned with the ΓK direction of the Rh(1 1 1) single crystal. - Abstract: Graphene synthesis on single crystal Rh(1 1 1) catalytic substrates is performed by Chemical Vapor Deposition (CVD) at 1000 °C and atmospheric pressure. Raman analysis shows full substrate coverage with few layer graphene. It is found that the cool-down rate strongly affects the graphene stacking order. When lowered, the percentage of AB (Bernal) -stacked regions increases, leading to an almost full AB stacking order. When increased, the percentage of AB-stacked graphene regions decreases to a point where almost a full non AB-stacked graphene is grown. For a slow cool-down rate, graphene with AB stacking order and good epitaxial orientation with the substrate is achieved. This is indicated mainly by Raman characterization and confirmed by Reflection high-energy electron diffraction (RHEED) imaging. Additional Scanning Tunneling Microscopy (STM) topography data confirm that the grown graphene is mainly an AB-stacked structure. The electronic structure of the graphene/Rh(1 1 1) system is examined by Angle resolved Photo-Emission Spectroscopy (ARPES), where σ and π bands of graphene, are observed. Graphene's ΓK direction is aligned with the ΓK direction of the substrate, indicating no significant contribution from rotated domains.

Electronic structure and bonding in the RhC molecule by all-electron ab initio HF–Cl calculations and mass spectrometric measurements

DEFF Research Database (Denmark)

Shim, Irene; Gingerich, K. A.

1984-01-01

In the present study we present all-electron ab initio Hartree–Fock (HF) and configuration interaction (CI) calculations of the 2Sigma+ ground state as well as of 16 excited states of the RhC molecule. The calculated spectroscopic constants of the lowest lying states are in good agreement...... with the experimental data. The chemical bond in the electronic ground state is mainly due to interaction of the 4d orbitals of Rh with the 2s and 2p orbitals of C. The bond is a triple bond composed of two pi bonds and one sigma bond. The 5s electron of Rh hardly participates in the bond formation. It is located...

Electrostatic analyzer for electron and ion energy in glow discharge tube

International Nuclear Information System (INIS)

Bong Kil Yeon.

1984-01-01

The project, the construction and use of an electrostatic energy analyser (Faraday Cup) are described explaining physically its working mechanism. The analyser was used in a glow discharge tube with air and an air-argon mixture. A chapter with the theory of the glow discharge is included. The ion and electron temperatures, the plasma potential and the distribution function for ions and electrons were measured. The electron temperature and plasma potential were also measured using a Langmuir probe and the results show reasonable agreement with the results of the analyser. Good fits of the experimental electron and ion distribution functions were obtained with Maxwellian distributions centered values near the plasma potential. Finally, we discuss the performance of the analyser compared to Langmuir probes. (author) [pt

Conductance of functionalized nanotubes, graphene and nanowires: from ab initio to mesoscopic physics

Energy Technology Data Exchange (ETDEWEB)

Blase, X. [Institut Neel, CNRS/UJF, 25 rue des Martyrs, 38042 Grenoble (France); LPMCN, CNRS/Universite Lyon I, 43 Boulevard du 11 Novembre 1918, 69622 Villeurbanne (France); Adessi, C. [LPMCN, CNRS/Universite Lyon I, 43 Boulevard du 11 Novembre 1918, 69622 Villeurbanne (France); Biel, B. [Dpto. Electronica y Tecnologia de Computadores, Universidad de Granada Facultad de Ciencias, Campus de Fuente Nueva, 18071 Granada (Spain); Lopez-Bezanilla, A.; Roche, S. [CEA, Institut of Nanosciences and Cryogenics, INAC/SPSMS/GT, 17 rue des Martyrs, 38054 Grenoble Cedex 9 (France); Fernandez-Serra, M.V. [LPMCN, CNRS/Universite Lyon I, 43 Boulevard du 11 Novembre 1918, 69622 Villeurbanne (France); Physics and Astronomy department, Stony Brooks University, NY 11794 (United States); Margine, E.R. [LPMCN, CNRS/Universite Lyon I, 43 Boulevard du 11 Novembre 1918, 69622 Villeurbanne (France); Department of Materials, Oxford University, Oxford OX1 3PH (United Kingdom); Triozon, F. [CEA, LETI-Minatec, 17 rue des Martyrs, 38054 Grenoble Cedex 9 (France)

2010-12-15

We review recent theoretical results aiming at understanding the impact of doping and functionalization on the electronic transport properties of nanotubes, nanowires and graphene ribbons. On the basis of ab initio calculations, the conductance of micrometer long tubes or ribbons randomly doped or grafted can be studied, allowing to extract quantities at mesoscopic length scales such as the elastic mean free path and localization length. While the random modification of a 1D conducting channel leads generally to a significant loss of conductance, strategies can be found to either exploit or limitate such a detrimental effect. Spin-filtering in transition metal doped nanotubes, the opening of a mobility gap in graphene ribbons, and the choice of molecules to limitate backscattering in covalently functionalized tubes are examples that will be discussed. Symbolic representation of a nanotube filled with Cobalt atoms or clusters with subsequent optimal spinvalve effect (see text). (Copyright copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Electronic structure of Ge-2 and Ge-2 and thermodynamic properties of Ge-2 from all electron ab initio investigations and Knudsen effusion mass spectroscopic measurements

DEFF Research Database (Denmark)

Shim, Irene; Baba, M. Sai; Gingerich, K.A.

2002-01-01

The low-lying states of the molecule Ge-2 and of the ion Ge-2(-) have been investigated by all electron ab initio multiconfiguration self-consistent field (CASSCF) and multi-reference configuration interaction (MRCI) calculations. The relativistic corrections for the Darwin contact term and for t......The low-lying states of the molecule Ge-2 and of the ion Ge-2(-) have been investigated by all electron ab initio multiconfiguration self-consistent field (CASSCF) and multi-reference configuration interaction (MRCI) calculations. The relativistic corrections for the Darwin contact term...... excited states are presented. Thermal functions based on the theoretically determined molecular parameters were used to derive the thermodynamic properties of the Ge-2 molecule from new mass spectrometric equilibrium data. The literature value for the dissociation energy of Ge-2 has been re...

Ultra-fast framing camera tube

Science.gov (United States)

Kalibjian, Ralph

1981-01-01

An electronic framing camera tube features focal plane image dissection and synchronized restoration of the dissected electron line images to form two-dimensional framed images. Ultra-fast framing is performed by first streaking a two-dimensional electron image across a narrow slit, thereby dissecting the two-dimensional electron image into sequential electron line images. The dissected electron line images are then restored into a framed image by a restorer deflector operated synchronously with the dissector deflector. The number of framed images on the tube's viewing screen is equal to the number of dissecting slits in the tube. The distinguishing features of this ultra-fast framing camera tube are the focal plane dissecting slits, and the synchronously-operated restorer deflector which restores the dissected electron line images into a two-dimensional framed image. The framing camera tube can produce image frames having high spatial resolution of optical events in the sub-100 picosecond range.

Design of cavities of a standing wave accelerating tube for a 6 MeV electron linear accelerator

Directory of Open Access Journals (Sweden)

S Zarei

2017-08-01

Full Text Available Side-coupled standing wave tubes in  mode are widely used in the low-energy electron linear accelerator, due to high accelerating gradient and low sensitivity to construction tolerances. The use of various simulation software for designing these kinds of tubes is very common nowadays. In this paper, SUPERFISH code and COMSOL are used for designing the accelerating and coupling cavities for a 6 MeV electron linear accelerator. Finite difference method in SUPERFISH code and Finite element method in COMSOL are used to solve the equations. Besides, dimension of accelerating and coupling cavities and also coupling iris dimension are optimized to achieve resonance frequency of 2.9985 MHz and coupling constant of 0.0112. Considering the results of this study and designing of the RF energy injection port subsequently, the construction of 6 MeV electron tube will be provided

Streak electronic camera with slow-scanning storage tube used in the field of high-speed cineradiography

International Nuclear Information System (INIS)

Marilleau, J.; Bonnet, L.; Garcin, G.; Guix, R.; Loichot, R.

The cineradiographic machine designed for measurements in the field of detonics consists of a linear accelerator associated with a braking target, a scintillator and a remote controlled electronic camera. The quantum factor of X-ray detection and the energetic efficiency of the scintillator are given. The electronic camera is built upon a deflection-converter tube (RCA C. 73 435 AJ) coupled by optical fibres to a photosensitive storage tube (TH-CSF Esicon) used in a slow-scanning process with electronic recording of the information. The different parts of the device are described. Some capabilities such as data processing numerical outputs, measurements and display are outlined. A streak cineradiogram of a typical implosion experiment is given [fr

Ab initio electronic structure of quasi-two-dimensional materials: A “native” Gaussian–plane wave approach

Energy Technology Data Exchange (ETDEWEB)

Trevisanutto, Paolo E. [Graphene Research Centre and CA2DM, National University of Singapore, Singapore 117542, Singapore and Singapore Synchrotron Light Source, National University of Singapore, Singapore 117603 (Singapore); Vignale, Giovanni, E-mail: vignaleg@missouri.edu [Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211 (United States)

2016-05-28

Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a periodicity in the third direction (perpendicular to the layer) is completely artificial and may lead in some cases to spurious results and to difficulties in treating the action of external fields. In this paper we develop a new approach, which is “native” to quasi-2D materials, making use of basis function that are periodic in the plane, but atomic-like in the perpendicular direction. We show how some of the basic tools of ab initio electronic structure theory — density functional theory, GW approximation and Bethe-Salpeter equation — are implemented in the new basis. We argue that the new approach will be preferable to the conventional one in treating the peculiarities of layered materials, including the long range of the unscreened Coulomb interaction in insulators, and the effects of strain, corrugations, and external fields.

Ab initio study of the electron-phonon coupling at the Cr(001) surface

Science.gov (United States)

Peters, L.; Rudenko, A. N.; Katsnelson, M. I.

2018-04-01

It is experimentally well established that the Cr(001) surface exhibits a sharp resonance around the Fermi level. However, there is no consensus about its physical origin. It is proposed to be either due to a single particle dz2 surface state renormalized by electron-phonon coupling or the orbital Kondo effect involving the degenerate dx z/ dy z states. In this paper we examine the electron-phonon coupling of the Cr(001) surface by means of ab-initio calculations in the form of density functional perturbation theory. More precisely, the electron-phonon mass-enhancement factor of the surface layer is investigated for the 3d states. For the majority and minority spin dz2 surface states we find values of 0.19 and 0.16. We show that these calculated electron-phonon mass-enhancement factors are not in agreement with the experimental data even if we use realistic values for the temperature range and surface Debye frequency for the fit of the experimental data. More precisely, then experimentally an electron-phonon mass-enhancement factor of 0.70 ±0.10 is obtained, which is not in agreement with our calculated values of 0.19 and 0.16. Our findings suggest that the experimentally observed resonance at the Cr(001) surface is not due to electron-phonon effects but due to electron-electron correlation effects.

Ab initio investigation of isomerism in not rigid dimer molecules of (LiAB)2 salts with 20 valent electrons (AB-=BO-, AlO-, BS-, AlS-, CN-, CP-, SiN-, SiP-)

International Nuclear Information System (INIS)

Charkin, O.P.; Klimenko, N.M.; MakKi, M.L.; Shlojer, P.R.

1999-01-01

Ab initio calculations of potential energy surfaces in neighborhood of key structures of non rigid dimer molecules of lithium salts of (LiAB) 2 type - (LiBO) 2 , (LiAlO) 2 , (LiBS) 2 , (LiAlS) 2 , (LiCN) 2 , (LiSiN) 2 , (LiCP) 2 , (LiSiP) 2 - with 20 valent electrons are done in the framework of MP2/6-31G8//HF/6-31G* + ZPE(HF/6-31G*) and MP4SDTQ/6-31G*//MP2/6-31G* + ZPE(MP2/6-31G*) approximations. Totality of low-lying isomers containing four- and six-membered cycles with lithium bridges is localized. It is shown that for all cycles not rigidity to high deformation of angles in the case of low energy changes is characterized. Equilibrium geometrical parameters, relative energy and energy of isomer decomposition, frequency and intensities of normal vibrations are determined [ru

Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen

International Nuclear Information System (INIS)

Holst, Bastian; French, Martin; Redmer, Ronald

2011-01-01

Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated within ab initio molecular dynamics simulations in order to study the thermoelectric transport coefficients in dense liquid hydrogen, especially near the nonmetal-to-metal transition region. We also observe significant deviations from the widely used Wiedemann-Franz law, which is strictly valid only for degenerate systems, and give an estimate for its valid scope of application toward lower densities.

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

International Nuclear Information System (INIS)

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

1995-01-01

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

Electron beam generation and structure of defects in carbon and boron nitride nano-tubes

Energy Technology Data Exchange (ETDEWEB)

Zobelli, A

2007-10-15

The nature and role of defects is of primary importance to understand the physical properties of C and BN (boron nitride) single walled nano-tubes (SWNTs). Transmission electron microscopy (TEM) is a well known powerful tool to study the structure of defects in materials. However, in the case of SWNTs, the electron irradiation of the TEM may knock out atoms. This effect may alter the native structure of the tube, and has also been proposed as a potential tool for nano-engineering of nano-tubular structures. Here we develop a theoretical description of the irradiation mechanism. First, the anisotropy of the emission energy threshold is obtained via density functional based calculations. Then, we numerically derive the total Mott cross section for different emission sites of carbon and boron nitride nano-tubes with different chiralities. Using a dedicated STEM (Scanning Transmission Electron Microscope) microscope with experimental conditions optimised on the basis of derived cross-sections, we are able to control the generation of defects in nano-tubular systems. Either point or line defects can be obtained with a spatial resolution of a few nanometers. The structure, energetics and electronics of point and line defects in BN systems have been investigated. Stability of mono- and di- vacancy defects in hexagonal boron nitride layers is investigated, and their activation energies and reaction paths for diffusion have been derived using the nudged elastic band method (NEB) combined with density functional based techniques. We demonstrate that the appearance of extended linear defects under electron irradiation is more favorable than a random distribution of point defects and this is due to the existence of preferential sites for atom emission in the presence of pre-existing defects, rather than thermal vacancy nucleation and migration. (author)

Electron beam generation and structure of defects in carbon and boron nitride nano-tubes

International Nuclear Information System (INIS)

Zobelli, A.

2007-10-01

The nature and role of defects is of primary importance to understand the physical properties of C and BN (boron nitride) single walled nano-tubes (SWNTs). Transmission electron microscopy (TEM) is a well known powerful tool to study the structure of defects in materials. However, in the case of SWNTs, the electron irradiation of the TEM may knock out atoms. This effect may alter the native structure of the tube, and has also been proposed as a potential tool for nano-engineering of nano-tubular structures. Here we develop a theoretical description of the irradiation mechanism. First, the anisotropy of the emission energy threshold is obtained via density functional based calculations. Then, we numerically derive the total Mott cross section for different emission sites of carbon and boron nitride nano-tubes with different chiralities. Using a dedicated STEM (Scanning Transmission Electron Microscope) microscope with experimental conditions optimised on the basis of derived cross-sections, we are able to control the generation of defects in nano-tubular systems. Either point or line defects can be obtained with a spatial resolution of a few nanometers. The structure, energetics and electronics of point and line defects in BN systems have been investigated. Stability of mono- and di- vacancy defects in hexagonal boron nitride layers is investigated, and their activation energies and reaction paths for diffusion have been derived using the nudged elastic band method (NEB) combined with density functional based techniques. We demonstrate that the appearance of extended linear defects under electron irradiation is more favorable than a random distribution of point defects and this is due to the existence of preferential sites for atom emission in the presence of pre-existing defects, rather than thermal vacancy nucleation and migration. (author)

Structural, magnetic and electronic properties of FexCoyIrz (x + y + z = 5, 6) clusters: an ab initio study

KAUST Repository

Devi, Assa Aravindh Sasikala

2014-01-01

Investigations on freestanding binary and ternary clusters of Fe (x) Co (y) Ir (z) (x + y + z = 5, 6) are carried out using ab initio density functional theory techniques. The geometry, chemical order, binding energy, magnetic moment and electronic

Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations

Energy Technology Data Exchange (ETDEWEB)

Borges, P. D., E-mail: pdborges@gmail.com, E-mail: lscolfaro@txstate.edu; Scolfaro, L., E-mail: pdborges@gmail.com, E-mail: lscolfaro@txstate.edu [Department of Physics, Texas State University, San Marcos, Texas 78666 (United States)

2014-12-14

The thermoelectric properties of indium nitride in the most stable wurtzite phase (w-InN) as a function of electron and hole concentrations and temperature were studied by solving the semiclassical Boltzmann transport equations in conjunction with ab initio electronic structure calculations, within Density Functional Theory. Based on maximally localized Wannier function basis set and the ab initio band energies, results for the Seebeck coefficient are presented and compared with available experimental data for n-type as well as p-type systems. Also, theoretical results for electric conductivity and power factor are presented. Most cases showed good agreement between the calculated properties and experimental data for w-InN unintentionally and p-type doped with magnesium. Our predictions for temperature and concentration dependences of electrical conductivity and power factor revealed a promising use of InN for intermediate and high temperature thermoelectric applications. The rigid band approach and constant scattering time approximation were utilized in the calculations.

The role of ab initio electronic structure calculations in studies of the strength of materials

International Nuclear Information System (INIS)

Sob, M.; Friak, M.; Legut, D.; Fiala, J.; Vitek, V.

2004-01-01

In this paper we give an account of applications of quantum-mechanical (first-principles) electronic structure calculations to the problem of theoretical tensile strength in metals and intermetallics. First, we review previous as well as ongoing research on this subject. We then describe briefly the electronic structure calculational methods and simulation of the tensile test. This approach is then illustrated by calculations of theoretical tensile strength in iron and in the intermetallic compound Ni 3 Al. The anisotropy of calculated tensile strength is explained in terms of higher-symmetry structures encountered along the deformation paths studied. The table summarizing values of theoretical tensile strengths calculated up to now is presented and the role of ab initio electronic structure calculations in contemporary studies of the strength of material is discussed

Ab Initio Calculations on Halogen Bond Between N-Br and Electron-donating Groups

Institute of Scientific and Technical Information of China (English)

WANG Yan-hua; CHEN Xue-song; ZOU Jian-wei; YU Qing-sen

2007-01-01

Ab initio calculations of complexes formed between N-bromosuccinimide and a series of electron-donating groups were performed at the level of MP2/Lanl2DZ* to gain a deeper insight into the nature of the N-Br halogen stronger halogen-bonding complex than the C-Br. A comparison of neutral hydrogen bond complex series reveals that the electron-donating capacities of the atoms decrease in the order, N＞O＞S; O(sp3)＞O(sp2), which is adequate for the C-Br halogen bonding. Interaction energies, in conjunction with the geometrical parameters show that the affinitive capacity of trihalide anions X-3 with N-bromosuccinimide are markedly lower than that of the corresponding X- with N-bromosuccinimide, even lower than those of neutral molecules with N-bromosuccinimide. AIM analyses further confirmed the above results.

A QUANTITATIVE STUDY OF THE EVOLUTION OF GASES FROM ELECTRON TUBES AND MATERIALS.

Science.gov (United States)

A continuous quantitative and qualitative gas analysis system has been designed, built and calibrated. The system incorporates an omegatron mass...processing and materials parameters as they affect the kinds and quantities of gases evolved by electron tubes. CO2, CO, and H2 in roughly equal

Resolution and Efficiency of Monitored Drift-Tube Chambers with Final Read-out Electronics at High Background Rates

CERN Document Server

Dubbert, J; Kortner, O; Kroha, H; Manz, A; Mohrdieck-Möck, S; Rauscher, F; Richter, R; Staude, A; Stiller, W

2003-01-01

The performance of a monitored drift-tube chamber for ATLAS with the final read-out electronics was tested at the Gamma Irradiation facility at CERN under varyin photon irradiation rates of up to 990~Hz\\,cm$^{-2}$ which corresponds to 10 times the highest background rate expected in ATLAS. The signal pulse-height measurement of the final read-out electronics was used to perform time-slewing corrections. The corrections improve the average single-tube resolution from 106~$\\mu$m to 89~$\\mu$m at the nominal discriminator threshold of 44~mV without irradiation, and from 114~$\\mu$m to 89~$\\mu$m at the maximum nominal irradiation rate in ATLAS of 100~Hz\\,cm$^{-2}$. The reduction of the threshold from 44~mV to 34~mV and the time-slewing corrections lead to an average single-tube resolution of 82~$\\mu$m without photon background and of 89~$\\mu$m at 100~Hz\\,cm$^{-2}$. The measured muon detection efficiency agrees with the expectation for the final read-out electronics.

Compact ILU-type electron accelerators as a base for industrial 4-sided irradiation systems for cable and tubes

International Nuclear Information System (INIS)

Auslender, V.L.; Nekhaev, V.E.; Panfilov, A.D.; Tuvik, A.A.

1999-01-01

The ILU-type industrial electron accelerators are developed in BINP sins 1967. Their energy range is 0.7-4.0 MeV at beam power of 20-50 kW. The comparison of the irradiation results after bilateral and four-sided irradiation of cables and tubes is given. It is shown that the required electron energy and beam power in the case of four-sided irradiation are sufficiently lower than in the case of bilateral irradiation, resulting in an increase of productive rate of the process and improvement of treatment quality. The installations for four-sided irradiation of cables and tubes are based on the industrial electron accelerators type ILU

Enhancement of ECR performances by means of carbon nano-tubes based electron guns

International Nuclear Information System (INIS)

Odorici, F.; Cuffiani, M.; Malferrari, L.; Rizzoli, R.; Veronese, G.P.; Celona, L.; Gammino, S.; Mascali, D.; Miracoli, R.; Romano, F.P.; Gambino, N.; Castro, G.; Ciavola, G.; Serafino, T.

2012-01-01

The CANTES experiment at INFN-LNS tested the use of carbon nano-tubes (CNTs) to emit electrons by field emission effect, in order to provide additional electrons to the plasma core of an ECR ion source. This technique was used with the Caesar source, demonstrating that the total extracted ion current is increased and that a relevant reduction of the number of 'high energy' electrons (above 100 keV) may be observed. The injection of additional electrons inside the plasma increases the amount of cold and warm electrons, and then the number of ionizing collisions. Details of the construction of CNTs based electron gun and of the improvement of performances of the Caesar ECR ion source will be presented. The paper is followed by the associated poster. (authors)

An ab initio model of electron transport in hematite (a-Fe2O3) basal planes

International Nuclear Information System (INIS)

Rosso, Kevin M.; Smith, Dayle MA; Dupuis, Michel

2003-01-01

Transport of conduction electrons through basal planes of the hematite lattice was modeled as a valence alternation of iron cations using ab initio molecular orbital calculations and electron transfer theory. A cluster approach was successfully implemented to compute electron transfer rate-controlling quantities such as the reorganization energy and electronic coupling matrix element. Localization of a conduction electron at an iron lattice site is accompanied by large iron/oxygen bond length increases that give rise to a large inner-sphere component of the reorganization energy. The interaction between the reactant and product electronic states in the crossing?point configuration is substantial and leads to an adiabatic electron transfer system. Electron transfer is predicted to possess a small positive activation energy that turns out to be in excellent agreement with values deduced from conductivity measurements. Measured electron mobility can be explained in terms of nearest neighbor electron hops without significant contribution from iron atoms further away. Comparison of the predicted maximum polaron binding energy with the predicted half bandwidth indicates compliance with the small polaron condition. Therefore the localized electron treatment is appropriate to describe electron transport in this system

Calculation of electronic stopping power along glancing swift heavy ion tracks in perovskites using ab initio electron density data

Energy Technology Data Exchange (ETDEWEB)

Osmani, O; Duvenbeck, A; Akcoeltekin, E; Meyer, R; Schleberger, M [Department of Physics, University of Duisburg-Essen, D-47048 Duisburg (Germany); Lebius, H [CIMAP, blvd Henri Becquerel, 14070 Caen (France)], E-mail: marika.schleberger@uni-due.de

2008-08-06

In recent experiments the irradiation of insulators of perovskite type with swift (E{approx}100 MeV) heavy ions under glancing incidence has been shown to provide a unique means to generate periodically arranged nanodots at the surface. The physical origin of these patterns has been suggested as stemming from a highly anisotropic electron density distribution within the bulk. In order to show the relevance of the electron density distribution of the target we present a model calculation for the system Xe{sup 23+} {yields} SrTiO{sub 3} that is known to produce the aforementioned surface modifications. On the basis of the Lindhard model of electronic stopping, we employ highly-resolved ab initio electron density data to describe the conversion of kinetic energy into excitation energy along the ion track. The primary particle dynamics are obtained via integration of the Newtonian equations of motion that are governed by a space- and time-dependent frictional force originating from Lindhard stopping. The analysis of the local electronic stopping power along the ion track reveals a pronounced periodic structure. The periodicity length varies strongly with the particular choice of the polar angle of incidence and is directly correlated to the experimentally observed formation of periodic nanodots at insulator surfaces.

Electronic waste: chemical characterization glasses of tubes cathode rays with viability for recycling

International Nuclear Information System (INIS)

Lima, Norma Maria O.; Morais, Crislene R. Silva; Lima, Lenilde Mergia Ribeiro

2011-01-01

Electronic waste, or e-waste, often makes incorrect destinations, which causes serious environmental problems. The aim of this study was to analyze the X-ray fluorescence to study the recycling technology for the glass of Cathode Ray Tubes or, popularly, 'picture tubes', identified by the acronym CRT (Cathode Ray Tubes), which integrate computer monitors. It was observed that the glass screen and funnel analyzed have different chemical compositions. As the silicon oxide (SiO2), the largest component of these glasses percentage 59.89% and 48.63% respectively for the screen and funnel this oxide is responsible for forming the vitreous network. The study of recycling of computer monitors it is important, since about 45% of existing materials on a monitor are made of glass, since it is 100% recyclable and can be reused, thus reducing the amount of waste deposited in the environment. (author)

Tunneling of electrons via rotor–stator molecular interfaces: Combined ab initio and model study

Energy Technology Data Exchange (ETDEWEB)

Petreska, Irina, E-mail: irina.petreska@pmf.ukim.mk [Institute of Physics, Faculty of Natural Sciences and Mathematics, Ss. Cyril and Methodius University, PO Box 162, 1000 Skopje, Former Yugolav Republic of Macedonia, The (Macedonia, The Former Yugoslav Republic of); Ohanesjan, Vladimir [Institute of Physics, Faculty of Natural Sciences and Mathematics, Ss. Cyril and Methodius University, PO Box 162, 1000 Skopje, Former Yugolav Republic of Macedonia, The (Macedonia, The Former Yugoslav Republic of); Pejov, Ljupčo [Institute of Chemistry, Department of Physical Chemistry, Ss. Cyril and Methodius University, Arhimedova 5, P.O. Box 162, 1000 Skopje, Former Yugolav Republic of Macedonia, The (Macedonia, The Former Yugoslav Republic of); Kocarev, Ljupčo [Macedonian Academy of Sciences and Arts, Krste Misirkov 2, PO Box 428, 1000 Skopje, Former Yugolav Republic of Macedonia, The (Macedonia, The Former Yugoslav Republic of); Faculty of Computer Science and Engineering, Ss. Cyril and Methodius University, Skopje, Former Yugolav Republic of Macedonia, The (Macedonia, The Former Yugoslav Republic of)

2016-07-01

Tunneling of electrons through rotor–stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different shapes of tunneling barriers. Together with a rectangular barrier, we also consider a sinusoidal shape that captures the effects of the molecular internal structure more realistically. Quasiclassical approach with the Simmons’ formula for current density is implemented. Special attention is paid on conformational dependence of the tunneling current. Our results confirm that the presence of the side aldehyde group enhances the interesting electronic properties of the pure anthracene molecule, making it a bistable system with geometry dependent transport properties. We also investigate the transition voltage and we show that conformation-dependent field emission could be observed in these molecular interfaces at realistically low voltages. The present study accompanies our previous work where we investigated the coherent transport via strongly coupled delocalized orbital by application of Non-equilibrium Green’s Function Formalism.

Towards efficient ab initio calculations of electron scattering by polyatomic molecules: II. Efficient evaluation of exchange integrals

Czech Academy of Sciences Publication Activity Database

Čársky, Petr

2010-01-01

Roč. 43, č. 17 (2010), s. 175204 ISSN 0953-4075 R&D Projects: GA MŠk OC09079; GA MŠk(CZ) OC10046; GA ČR GA202/08/0631 Institutional research plan: CEZ:AV0Z40400503 Keywords : ab initio calculations * electron scattering * polyatomic molecules Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.902, year: 2010

MO-AB-BRA-08: A Modular Multi-Source X-Ray Tube for Novel Computed Tomography Applications

Energy Technology Data Exchange (ETDEWEB)

Walker, B; Radtke, J; Chen, G; Mackie, T [University of Wisconsin Madison, Madison, WI (United States); Petry, G; Swader, R; Eliceiri, K [Morgridge Institute for Research, Madison, WI (United States)

2016-06-15

Purpose: To develop and build a practical implementation of an x-ray line source for the rapidly increasing number of multi-source imaging applications in CT. Methods: An innovative x-ray tube was designed using CST Particle Studio, ANSYS, and SolidWorks. A slowly varying magnetic field is synchronized with microsecond gating of multiple thermionic electron sources. Electrostatic simulations were run to optimize the geometry of the optics and prevent electrode arcing. Magnetostatic simulations were used for beam deflection studies and solenoid design. Particle beam trajectories were explored with an emphasis on focusing, acceleration, deflection, and space charge effects. Thermal constraints were analyzed for both transient and steady-state regimes. Electromagnetic simulations informed the design of a prototype unit under construction. Results: Particle tracking simulations for a benchtop system demonstrate that three 80 keV electron beams are able to be finely controlled and laterally swept a combined distance of 15 cm over a stationary target with an oscillating magnetic field in the hundreds of gauss. The beams are pulsed according to scanning sequences developed for implementation in a mock stationary CT scanner capable of a 30 ms temporal resolution. Beam spot diameters are approximately 1 mm for 30 mA beams and the stationary target stays well within thermal limits. The relevant hardware and control circuits were developed for incorporation into a physical prototype. Conclusion: A new multi-source x-ray tube was designed in a modular form factor to push the barriers of high-speed CT and spur growth in emerging imaging applications. This technology can be used as the basis for a stationary high-speed CT scanner, a system for generating a virtual fan-beam for dose reduction, or for reducing scatter radiation in cone-beam CT utilizing a tetrahedron beam CT geometry. A 2.4 kW benchtop system is currently being built to show proof of concept for the tube. Support

Ab initio structural and electronic properties of hydrogenated silicon nanoclusters in the ground and excited state

International Nuclear Information System (INIS)

Degoli, Elena; Bisi, O.; Ossicini, Stefano; Cantele, G.; Ninno, D.; Luppi, Eleonora; Magri, Rita

2004-01-01

Electronic and structural properties of small hydrogenated silicon nanoclusters as a function of dimension are calculated from ab initio technique. The effects induced by the creation of an electron-hole pair are discussed in detail, showing the strong interplay between the structural and optical properties of the system. The distortion induced on the structure after an electronic excitation of the cluster is analyzed together with the role of the symmetry constraint during the relaxation. We point out how the overall effect is that of significantly changing the electronic spectrum if no symmetry constraint is imposed to the system. Such distortion can account for the Stokes shift and provides a possible structural model to be linked to the four-level scheme invoked in the literature to explain recent results for the optical gain in silicon nanoclusters. Finally, formation energies for clusters with increasing dimension are calculated and their relative stability discussed

A Snapshot of the Depiction of Electronic Cigarettes in YouTube Videos.

Science.gov (United States)

Romito, Laura M; Hurwich, Risa A; Eckert, George J

2015-11-01

To assess the depiction of e-cigarettes in YouTube videos. The sample (N = 63) was selected from the top 20 search results for "electronic cigarette," and "e-cig" with each term searched twice by the filters "Relevance" and "View Count." Data collected included title, length, number of views, "likes," "dislikes," comments, and inferred demographics of individuals appearing in the videos. Seventy-six percent of videos included at least one man, 62% included a Caucasian, and 50% included at least one young individual. Video content connotation was coded as positive (76%), neutral (18%), or negative (6%). Videos were categorized as advertisement (33%), instructional (17%), news clip (19%), product review (13%), entertainment (11%), public health (3%), and personal testimonial (3%). Most e-cigarette YouTube videos are non-traditional or covert advertisements featuring young Caucasian men.

Molecular structure determination of cyclootane by ab initio and electron diffraction methods in the gas phase

OpenAIRE

De Almeida, Wagner B.

2000-01-01

The determination of the molecular structure of molecules is of fundamental importance in chemistry. X-rays and electron diffraction methods constitute in important tools for the elucidation of the molecular structure of systems in the solid state and gas phase, respectively. The use of quantum mechanical molecular orbital ab initio methods offer an alternative for conformational analysis studies. Comparison between theoretical results and those obtained experimentally in the gas phase can ma...

Ab initio structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector

Energy Technology Data Exchange (ETDEWEB)

Genderen, E. van; Clabbers, M. T. B. [Biophysical Structural Chemistry, Leiden University, Einsteinweg 55, 2333 CC Leiden (Netherlands); Center for Cellular Imaging and NanoAnalytics (C-CINA), Biozentrum, University of Basel, CH-4058 Basel (Switzerland); Das, P. P. [Nanomegas SPRL, Boulevard Edmond Machtens 79, B 1080, Brussels (Belgium); Stewart, A. [Department of Physics and Energy, Materials and Surface Science Institute (MSSI), University of Limerick, Limerick (Ireland); Nederlof, I. [Biophysical Structural Chemistry, Leiden University, Einsteinweg 55, 2333 CC Leiden (Netherlands); Amsterdam Scientific Instruments, Postbus 41882, 1009 DB Amsterdam (Netherlands); Barentsen, K. C. [Biophysical Structural Chemistry, Leiden University, Einsteinweg 55, 2333 CC Leiden (Netherlands); Portillo, Q. [Nanomegas SPRL, Boulevard Edmond Machtens 79, B 1080, Brussels (Belgium); Centres Científics i Tecnològics de la Universitat de Barcelona, University of Barcelona, Carrer de Lluís Solé i Sabaris, 1-3, Barcelona (Spain); Pannu, N. S. [Biophysical Structural Chemistry, Leiden University, Einsteinweg 55, 2333 CC Leiden (Netherlands); Nicolopoulos, S. [Nanomegas SPRL, Boulevard Edmond Machtens 79, B 1080, Brussels (Belgium); Gruene, T., E-mail: tim.gruene@psi.ch [Biology and Chemistry, Laboratory of Biomolecular Research, Paul Scherrer Institute (PSI), 5232 Villigen (Switzerland); Abrahams, J. P., E-mail: tim.gruene@psi.ch [Biophysical Structural Chemistry, Leiden University, Einsteinweg 55, 2333 CC Leiden (Netherlands); Center for Cellular Imaging and NanoAnalytics (C-CINA), Biozentrum, University of Basel, CH-4058 Basel (Switzerland); Biology and Chemistry, Laboratory of Biomolecular Research, Paul Scherrer Institute (PSI), 5232 Villigen (Switzerland)

2016-02-05

A specialized quantum area detector for electron diffraction studies makes it possible to solve the structure of small organic compound nanocrystals in non-cryo conditions by direct methods. Until recently, structure determination by transmission electron microscopy of beam-sensitive three-dimensional nanocrystals required electron diffraction tomography data collection at liquid-nitrogen temperature, in order to reduce radiation damage. Here it is shown that the novel Timepix detector combines a high dynamic range with a very high signal-to-noise ratio and single-electron sensitivity, enabling ab initio phasing of beam-sensitive organic compounds. Low-dose electron diffraction data (∼0.013 e{sup −} Å{sup −2} s{sup −1}) were collected at room temperature with the rotation method. It was ascertained that the data were of sufficient quality for structure solution using direct methods using software developed for X-ray crystallography (XDS, SHELX) and for electron crystallography (ADT3D/PETS, SIR2014)

Development of a dedicated front-end electronics for straw tube trackers in the bar PANDA experiment

Science.gov (United States)

Przyborowski, D.; Fiutowski, T.; Idzik, M.; Kajetanowicz, M.; Korcyl, G.; Salabura, P.; Smyrski, J.; Strzempek, P.; Swientek, K.; Terlecki, P.; Tokarz, J.

2016-08-01

The design and tests of front-end electronics for straw tube trackers in the bar PANDA experiment at FAIR are presented. The challenges for the front-end electronics, comprising operation at high counting rate up to 1 MHz per straw tube, are discussed and the proposed architecture comprising a switched gain charge sensitive preamplifier (CSP), a pole-zero cancellation circuit (PZC), a second order variable peaking time shaper, a trimming ion tail cancellation circuit, and a baseline holder (BLH), is described. The front-end provides an analogue output and a discriminator with LVDS differential driver for the Time-of-Arrival (ToA) and Time-over-Threshold (ToT) measurements. A prototype readout ASIC featuring four channels was fabricated in 0.35 μm CMOS technology consuming 15.5 mW (analog part) and 12 mW (LVDS) per channel. The results of measurements of peaking time (25-67 ns), gain, noise (ENC 800-2500 el. for various gains), time walk and jitter are presented as well as the first results obtained with prototype straw tubes connected.

Local Trigger Electronics for the CMS Drift Tubes Muon detector

CERN Document Server

Travaglini, R

2003-01-01

In the CMS detector in preparation for the CERN LHC collider, the Drift Tubes Muon Chambers are equipped with mini-crates hosting custom electronics for fast data processing and local trigger generation. In particular the Trigger Server of a DTC consists of Track Sorter Slave ASICs and a Track Sorter Master system. The trigger electronics boards are in production, to be ready for the muon detector installation in the CMS barrel starting at the end of 2003.In this work, the performance of the Trigger Server will be discussed, on the basis both of high-statistics tests with predefined patterns and of test beam data collected at CERN, where a DTC was exposed to a muon beam having an LHC-like bunch structure. Finally, some system performance expectations, concerning radiation tolerance and signal transmission issues during LHC running, will be also discussed.

Quantum mechanical ab initio simulation of the electron screening effect in metal deuteride crystals

Energy Technology Data Exchange (ETDEWEB)

Huke, A.; Chun, S.M.; Biller, A.; Heide, P. [Technische Universitaet Berlin, Institut fuer Optik und Atomare Physik, Berlin (Germany); Czerski, K. [Technische Universitaet Berlin, Institut fuer Optik und Atomare Physik, Berlin (Germany); University of Szczecin, Institute of Physics, Szczecin (Poland)

2008-02-15

In antecedent experiments the electron screening energies of the d+d reactions in metallic environments have been determined to be enhanced by an order of magnitude in comparison to the case of gaseous deuterium targets. The analytical models describing averaged material properties have not been able to explain the experimental results so far. Therefore, a first effort has been undertaken to simulate the dynamics of reacting deuterons in a metallic lattice by means of an ab initio Hartree-Fock calculation of the total electrostatic force between the lattice and the successively approaching deuterons via path integration. The calculations have been performed for Li and Ta, clearly showing a migration of electrons from host metallic to the deuterium atoms. However, in order to avoid more of the necessary simplifications in the model the utilization of a massive parallel supercomputer would be required. (orig.) 3.

X-ray tubes

International Nuclear Information System (INIS)

Young, R.W.

1979-01-01

A form of x-ray tube is described which provides satisfactory focussing of the electron beam when the beam extends for several feet from gun to target. Such a tube can be used for computerised tomographic scanning. (UK)

Ab-initio simulations of pressure effects on structural and electronic properties of iron based superconductors

International Nuclear Information System (INIS)

Tomic, Milan

2013-01-01

The ab-initio molecular dynamics framework has been the cornerstone of computational solid state physics in the last few decades. Although it is already a mature field it is still rapidly developing to accommodate the growth in solid state research as well as to efficiently utilize the increase in computing power. Starting from the first principles, the ab-initio molecular dynamics provides essential information about structural and electronic properties of matter under various external conditions. In this thesis we use the ab-initio molecular dynamics to study the behavior of BaFe 2 As 2 and CaFe 2 As 2 under the application of external pressure. BaFe 2 As 2 and CaFe 2 As 2 belong to the family of iron based superconductors which are a novel and promising superconducting materials. The application of pressure is one of two key methods by which electronic and structural properties of iron based superconductors can be modified, the other one being doping (or chemical pressure). In particular, it has been noted that pressure conditions have an important effect, but their exact role is not fully understood. To better understand the effect of different pressure conditions we have performed a series of ab-initio simulations of pressure application. In order to apply the pressure with arbitrary stress tensor we have developed a method based on the Fast Inertial Relaxation Engine, whereby the unit cell and the atomic positions are evolved according to the metadynamical equations of motion. We have found that the application of hydrostatic and c axis uniaxial pressure induces a phase transition from the magnetically ordered orthorhombic phase to the non-magnetic collapsed tetragonal phase in both BaFe 2 As 2 and CaFe 2 As 2 . In the case of BaFe 2 As 2 , an intermediate tetragonal non-magnetic tetragonal phase is observed in addition. Application of the uniaxial pressure parallel to the c axis reduces the critical pressure of the phase transition by an order of magnitude

X-ray tube

International Nuclear Information System (INIS)

Webley, R.S.

1975-01-01

The object of the invention described is to provide an X-ray tube providing a scanned X-ray output which does not require a scanned electron beam. This is obtained by an X-ray tube including an anode which is rotatable about an axis, and a source of a beam of energy, for example an electron beam, arranged to impinge on a surface of the anode to generate X-radiation substantially at the region of incidence on the anode surface. The anode is rotatable about the axis to move the region of incidence over the surface. The anode is so shaped that the rotation causes the region of incidence to move in a predetermined manner relative to fixed parts of the tube so that the generated X-radiation is scanned in a predetermined manner relative to the tube. (UK)

State-dependent electron delocalization dynamics at the solute-solvent interface: soft-x-ray absorption spectroscopy and ab initio calculations.

Science.gov (United States)

Bokarev, Sergey I; Dantz, Marcus; Suljoti, Edlira; Kühn, Oliver; Aziz, Emad F

2013-08-23

Nonradiative decay channels in the L-edge fluorescence yield spectra from transition-metal-aqueous solutions give rise to spectral distortions with respect to x-ray transmission spectra. Their origin is unraveled here using partial and inverse partial fluorescence yields on the microjet combined with multireference ab initio electronic structure calculations. Comparing Fe2+, Fe3+, and Co2+ systems we demonstrate and quantify unequivocally the state-dependent electron delocalization within the manifold of d orbitals as one origin of this observation.

Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes

Science.gov (United States)

Vlahos, Vasilios; Booske, John H.; Morgan, Dane

2010-02-01

Microwave, x-ray, and radio-frequency radiation sources require a cathode emitting electrons into vacuum. Thermionic B-type dispenser cathodes consist of BaxOz coatings on tungsten (W), where the surface coatings lower the W work function and enhance electron emission. The new and promising class of scandate cathodes modifies the B-type surface through inclusion of Sc, and their superior emissive properties are also believed to stem from the formation of a low work function surface alloy. In order to better understand these cathode systems, density-functional theory (DFT)-based ab initio modeling is used to explore the stability and work function of BaxScyOz on W(001) monolayer-type surface structures. It is demonstrated how surface depolarization effects can be calculated easily using ab initio calculations and fitted to an analytic depolarization equation. This approach enables the rapid extraction of the complete depolarization curve (work function versus coverage relation) from relatively few DFT calculations, useful for understanding and characterizing the emitting properties of novel cathode materials. It is generally believed that the B-type cathode has some concentration of Ba-O dimers on the W surface, although their structure is not known. Calculations suggest that tilted Ba-O dimers are the stable dimer surface configuration and can explain the observed work function reduction corresponding to various dimer coverages. Tilted Ba-O dimers represent a new surface coating structure not previously proposed for the activated B-type cathode. The thermodynamically stable phase of Ba and O on the W surface was identified to be the Ba0.25O configuration, possessing a significantly lower Φ value than any of the Ba-O dimer configurations investigated. The identification of a more stable Ba0.25O phase implies that if Ba-O dimers cover the surface of emitting B-type cathodes, then a nonequilibrium steady state must dominate the emitting surface. The identification of

CRL X-ray tube

International Nuclear Information System (INIS)

Kolchevsky, N.N.; Petrov, P.V.

2015-01-01

A novel types of X-ray tubes with refractive lenses are proposed. CRL-R X-ray tube consists of Compound Refractive Lens- CRL and Reflection X-ray tube. CRL acts as X-ray window. CRL-T X-ray consists of CRL and Transmission X-ray tube. CRL acts as target for electron beam. CRL refractive lens acts as filter, collimator, waveguide and focusing lens. Properties and construction of the CRL X-ray tube are discussed. (authors)

Ab-initio ZORA calculations

NARCIS (Netherlands)

Faas, S.; Snijders, Jaap; van Lenthe, J.H.; HernandezLaguna, A; Maruani, J; McWeeny, R; Wilson, S

2000-01-01

In this paper we present the first application of the ZORA (Zeroth Order Regular Approximation of the Dirac Fock equation) formalism in Ab Initio electronic structure calculations. The ZORA method, which has been tested previously in the context of Density Functional Theory, has been implemented in

Investigation on electronic and magnetic properties of Mn2NiAl by ab initio calculations and Monte Carlo simulations

International Nuclear Information System (INIS)

Masrour, R.; Jabar, A.; Hlil, E.K.; Hamedoun, M.; Benyoussef, A.; Hourmatallah, A.; Rezzouk, A.; Bouslykhane, K.; Benzakour, N.

2017-01-01

Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full potential Linear Augmented Plane Wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the Mn 2 NiAl. Magnetic moment considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for Monte Carlo simulations to compute other magnetic parameters. Also, the magnetic properties of Mn 2 NiAl are studied using the Monte Carlo simulations. The variation of magnetization and magnetic susceptibility with the reduced temperature of Mn 2 NiAl are investigated. The transition temperature of this system is deduced for different values exchange interaction and crystal field. The thermal total magnetization has been obtained, and the magnetic hysteresis cycle is established. The total magnetic moment is superior to those obtained by the other method and is mainly determined by the antiparallel aligned Mn I , Mn II and Ni spin moments. The superparamagnetic phase is found at the neighborhood of transition temperature. - Highlights: • Ab initio calculations are used to study magnetic and electronic properties of Mn 2 NiX. • The transition temperature of Mn 2 NiX is established. • The magnetic hysteresis cycle of M n2 NiX (X = Al, Ga, In, Sn) is deduced. • The magnetic coercive field of Mn 2 NiX (X = Al, Ga, In, Sn) is given.

Hydrated Electron Transfer to Nucleobases in Aqueous Solutions Revealed by Ab Initio Molecular Dynamics Simulations.

Science.gov (United States)

Zhao, Jing; Wang, Mei; Fu, Aiyun; Yang, Hongfang; Bu, Yuxiang

2015-08-03

We present an ab initio molecular dynamics (AIMD) simulation study into the transfer dynamics of an excess electron from its cavity-shaped hydrated electron state to a hydrated nucleobase (NB)-bound state. In contrast to the traditional view that electron localization at NBs (G/A/C/T), which is the first step for electron-induced DNA damage, is related only to dry or prehydrated electrons, and a fully hydrated electron no longer transfers to NBs, our AIMD simulations indicate that a fully hydrated electron can still transfer to NBs. We monitored the transfer dynamics of fully hydrated electrons towards hydrated NBs in aqueous solutions by using AIMD simulations and found that due to solution-structure fluctuation and attraction of NBs, a fully hydrated electron can transfer to a NB gradually over time. Concurrently, the hydrated electron cavity gradually reorganizes, distorts, and even breaks. The transfer could be completed in about 120-200 fs in four aqueous NB solutions, depending on the electron-binding ability of hydrated NBs and the structural fluctuation of the solution. The transferring electron resides in the π*-type lowest unoccupied molecular orbital of the NB, which leads to a hydrated NB anion. Clearly, the observed transfer of hydrated electrons can be attributed to the strong electron-binding ability of hydrated NBs over the hydrated electron cavity, which is the driving force, and the transfer dynamics is structure-fluctuation controlled. This work provides new insights into the evolution dynamics of hydrated electrons and provides some helpful information for understanding the DNA-damage mechanism in solution. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Small-sized accelerating tube for electron acceleration to 500 keV at pulse duration of 2 ns

International Nuclear Information System (INIS)

Pavlovskaya, N.G.; Ehl'yash, S.L.; Dron', N.A.; Sloeva, G.N.

1978-01-01

The design and characteristics (current, voltage, current density, electron beam structure, energy spectrum, and dose rate) of a soldered small-size two-electrode 600 kV accelerating tube are considered. A six-stage Arkadiev-Marx generator is the pulse high-voltage supply of nanosecond duration. When using a cathode (diameter of 8 mm) made of tantalum foil 0.02 mm thick and with interelectrode gap of 10 mm, the amplitude of the electron beam current beyond the beryllium anode equals to 1040 A under maximum voltage of 490 kV, current pulse duration of 2 ns, number of electrons is 10 13 . The increased electron density on the anode in a spot of 4 mm in diameter is observed; the current density in the spot reaches 1 kA/cm 2 . The electron energy in the beam beyond the anode is as much as 0.6-0.8 J per pulse, and the dose rate near the outer surface of the outlet window is 10 14 -10 15 rad/s. The use of an intensifying oil spark gap is shown to increase radiation hardness. The accelerating tube provides more than 10 5 shots in a single-switching mode

Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations by using an auxiliary potential energy surface

International Nuclear Information System (INIS)

Nakayama, Akira; Taketsugu, Tetsuya; Shiga, Motoyuki

2009-01-01

Efficiency of the ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo methods is enhanced by employing an auxiliary potential energy surface that is used to update the system configuration via molecular dynamics scheme. As a simple illustration of this method, a dual-level approach is introduced where potential energy gradients are evaluated by computationally less expensive ab initio electronic structure methods. (author)

Investigation of electronic structure and chemical bonding of intermetallic Pd2HfIn: An ab-initio study

Science.gov (United States)

Bano, Amreen; Gaur, N. K.

2018-05-01

Ab-initio calculations are carried out to study the electronic and chemical bonding properties of Intermetallic full Heusler compound Pd2HfIn which crystallizes in F-43m structure. All calculations are performed by using density functional theory (DFT) based code Quantum Espresso. Generalized gradient approximations (GGA) of Perdew- Burke- Ernzerhof (PBE) have been adopted for exchange-correlation potential. Calculated electronic band structure reveals the metallic character of the compound. From partial density of states (PDoS), we found the presence of relatively high intensity electronic states of 4d-Pd atom at Fermi level. We have found a pseudo-gap just abouve the Fermi level and N(E) at Fermi level is observed to be 0.8 states/eV, these finding indicates the existence of superconducting character in Pd2HfIn.

All-electron ab initio calculations of YBa2Cu3O7 with self-consistence crystal field

Institute of Scientific and Technical Information of China (English)

刘洪霖; 陈念贻

1995-01-01

The quantum chemical calculations of cluster YBa2Cu3O7 considering all electrons have been per-formed by using the ab initio HF method with self-consistence crystal field.A Hartree-Fork surface potentialis proposed to make an asymmetric duster model possess a relatively symmetric potential field and to obtaina relatively symmetric electronic structure,electronic distributions,frontier orbitals,and bond order,etc.Thesuggestions that there exists a covalent bonding complex,[CuO2-O-CuO-O-Cu2]6,8-,in the cell unit ofthe crystal,and the cell units are connected with each other by ionic bonds along the c direction of the crys-tal lattice are offered based on the chemical bonding characteristics from the calculated results.The importantcontribution of the apical oxygen to superconductivities is emphasized as well.

Bicanonical ab Initio Molecular Dynamics for Open Systems.

Science.gov (United States)

Frenzel, Johannes; Meyer, Bernd; Marx, Dominik

2017-08-08

Performing ab initio molecular dynamics simulations of open systems, where the chemical potential rather than the number of both nuclei and electrons is fixed, still is a challenge. Here, drawing on bicanonical sampling ideas introduced two decades ago by Swope and Andersen [ J. Chem. Phys. 1995 , 102 , 2851 - 2863 ] to calculate chemical potentials of liquids and solids, an ab initio simulation technique is devised, which introduces a fictitious dynamics of two superimposed but otherwise independent periodic systems including full electronic structure, such that either the chemical potential or the average fractional particle number of a specific chemical species can be kept constant. As proof of concept, we demonstrate that solvation free energies can be computed from these bicanonical ab initio simulations upon directly superimposing pure bulk water and the respective aqueous solution being the two limiting systems. The method is useful in many circumstances, for instance for studying heterogeneous catalytic processes taking place on surfaces where the chemical potential of reactants rather than their number is controlled and opens a pathway toward ab initio simulations at constant electrochemical potential.

Development of a dedicated front-end electronics for straw tube trackers in the P-bar ANDA experiment

International Nuclear Information System (INIS)

Przyborowski, D.; Fiutowski, T.; Idzik, M.; Swientek, K.; Terlecki, P.; Tokarz, J.; Kajetanowicz, M.; Korcyl, G.; Salabura, P.; Smyrski, J.; Strzempek, P.

2016-01-01

The design and tests of front-end electronics for straw tube trackers in the P-bar ANDA experiment at FAIR are presented. The challenges for the front-end electronics, comprising operation at high counting rate up to 1 MHz per straw tube, are discussed and the proposed architecture comprising a switched gain charge sensitive preamplifier (CSP), a pole-zero cancellation circuit (PZC), a second order variable peaking time shaper, a trimming ion tail cancellation circuit, and a baseline holder (BLH), is described. The front-end provides an analogue output and a discriminator with LVDS differential driver for the Time-of-Arrival (ToA) and Time-over-Threshold (ToT) measurements. A prototype readout ASIC featuring four channels was fabricated in 0.35 μm CMOS technology consuming 15.5 mW (analog part) and 12 mW (LVDS) per channel. The results of measurements of peaking time (25–67 ns), gain, noise (ENC 800–2500 el. for various gains), time walk and jitter are presented as well as the first results obtained with prototype straw tubes connected.

Optimisation of the Read-out Electronics of Muon Drift-Tube Chambers for Very High Background Rates at HL-LHC and Future Colliders

CERN Document Server

Nowak, Sebastian; Gadow, Philipp; Ecker, Katharina; Fink, David; Fras, Markus; Kortner, Oliver; Kroha, Hubert; Müller, Felix; Richter, Robert; Schmid, Clemens; Schmidt-Sommerfeld, Korbinian; Zhao, Yazhou

2016-01-01

In the ATLAS Muon Spectrometer, Monitored Drift Tube (MDT) chambers and sMDT chambers with half of the tube diameter of the MDTs are used for precision muon track reconstruction. The sMDT chambers are designed for operation at high counting rates due to neutron and gamma background irradiation expected for the HL-LHC and future hadron colliders. The existing MDT read-out electronics uses bipolar signal shaping which causes an undershoot of opposite polarity and same charge after a signal pulse. At high counting rates and short electronics dead time used for the sMDTs, signal pulses pile up on the undershoot of preceding background pulses leading to a reduction of the signal amplitude and a jitter in the drift time measurement and, therefore, to a degradation of drift tube efficiency and spatial resolution. In order to further increase the rate capability of sMDT tubes, baseline restoration can be used in the read-out electronics to suppress the pile-up effects. A discrete bipolar shaping circuit with baseline...

Bacterial Biofilms in Jones Tubes.

Science.gov (United States)

Ahn, Eric S; Hauck, Matthew J; Kirk Harris, Jonathan; Robertson, Charles E; Dailey, Roger A

To investigate the presence and microbiology of bacterial biofilms on Jones tubes (JTs) by direct visualization with scanning electron microscopy and polymerase chain reaction (PCR) of representative JTs, and to correlate these findings with inflammation and/or infection related to the JT. In this study, prospective case series were performed. JTs were recovered from consecutive patients presenting to clinic for routine cleaning or recurrent irritation/infection. Four tubes were processed for scanning electron microscopy alone to visualize evidence of biofilms. Two tubes underwent PCR alone for bacterial quantification. One tube was divided in half and sent for scanning electron microscopy and PCR. Symptoms related to the JTs were recorded at the time of recovery. Seven tubes were obtained. Five underwent SEM, and 3 out of 5 showed evidence of biofilms (60%). Two of the 3 biofilms demonstrated cocci and the third revealed rods. Three tubes underwent PCR. The predominant bacteria identified were Pseudomonadales (39%), Pseudomonas (16%), and Staphylococcus (14%). Three of the 7 patients (43%) reported irritation and discharge at presentation. Two symptomatic patients, whose tubes were imaged only, revealed biofilms. The third symptomatic patient's tube underwent PCR only, showing predominantly Staphylococcus (56%) and Haemophilus (36%) species. Two of the 4 asymptomatic patients also showed biofilms. All symptomatic patients improved rapidly after tube exchange and steroid antibiotic drops. Bacterial biofilms were variably present on JTs, and did not always correlate with patients' symptoms. Nevertheless, routine JT cleaning is recommended to treat and possibly prevent inflammation caused by biofilms.

Ab interno management of blocked Ahmed valve in the posterior segment.

Science.gov (United States)

Odrich, Steven; Wald, Kenneth; Sperber, Laurence

2013-01-01

To report a case of late failure of a posterior segment placed Ahmed valve in a uveitic eye with a corneal graft and a minimally invasive, ab interno approach in restoring valve function, pressure control, and preservation of vision. Case report. A 25 gauge trans-conjunctival 3-port pars plana vitrectomy was performed to inspect and clean the ostium of the Ahmed valve of any vitreous debris. The Ahmed valve was not disturbed externally and conjunctival dissection was not performed. A 27-gauge blunt cannula was introduced through the vitrector site and used to cannulate the tube and flush it with balanced salt solution. A bleb was immediately re-established and all instruments were removed requiring no sutures. Intraocular pressure returned to target levels and a filtration bleb was re-established. Corneal graft clarity was restored with resolution of preoperative microcystic edema. Postoperative inflammation was minimal and vision was restored. A nonfunctioning tube shunt residing in the vitreous cavity may be revised ab interno without disturbing the shunt placement or the conjunctiva under which it resides to re-establish filtration.

Single-layer 1T‧-MoS2 under electron irradiation from ab initio molecular dynamics

Science.gov (United States)

Pizzochero, Michele; Yazyev, Oleg V.

2018-04-01

Irradiation with high-energy particles has recently emerged as an effective tool for tailoring the properties of two-dimensional transition metal dichalcogenides. In order to carry out an atomically-precise manipulation of the lattice, a detailed understanding of the beam-induced events occurring at the atomic scale is necessary. Here, we investigate the response of 1T' -MoS2 to the electron irradiation by ab initio molecular dynamics means. Our simulations suggest that an electron beam with energy smaller than 75 keV does not result in any knock-on damage. The displacement threshold energies are different for the two nonequivalent sulfur atoms in 1T' -MoS2 and strongly depend on whether the top or bottom chalcogen layer is considered. As a result, a careful tuning of the beam energy can promote the formation of ordered defects in the sample. We further discuss the effect of the electron irradiation in the neighborhood of a defective site, the mobility of the sulfur vacancies created and their tendency to aggregate. Overall, our work provides useful guidelines for the imaging and the defect engineering of 1T' -MoS2 using electron microscopy.

Plasmon Lifetime in K: A Case Study of Correlated Electrons in Solids Amenable to Ab Initio Theory

International Nuclear Information System (INIS)

Ku, W.; Eguiluz, A.G.

1999-01-01

We solve the puzzle posed by the anomalous dispersion of the plasmon linewidth in K via all-electron density-response calculations, performed within the framework of time-dependent density-functional theory. The key damping mechanism is shown to be decay into particle-hole pairs involving empty states of d symmetry. While the effect of many-particle correlations is small, the correlations built into the 'final-state' d bands play an important, and novel, role related to the phase-space complexity introduced by these flat bands. Our case study of plasmon lifetime in K illustrates the importance of ab initio paradigms for the study of excitations in correlated-electron systems. copyright 1999 The American Physical Society

Streak tube development

International Nuclear Information System (INIS)

Hinrichs, C.K.; Estrella, R.M.

1979-01-01

A research program for the development of a high-speed, high-resolution streak image tube is described. This is one task in the development of a streak camera system with digital electronic readout, whose primary application is for diagnostics in underground nuclear testing. This program is concerned with the development of a high-resolution streak image tube compatible with x-ray input and electronic digital output. The tube must be capable of time resolution down to 100 psec and spatial resolution to provide greater than 1000 resolution elements across the cathode (much greater than presently available). Another objective is to develop the capability to make design changes in tube configurations to meet different experimental requirements. A demountable prototype streak tube was constructed, mounted on an optical bench, and placed in a vacuum system. Initial measurements of the tube resolution with an undeflected image show a resolution of 32 line pairs per millimeter over a cathode diameter of one inch, which is consistent with the predictions of the computer simulations. With the initial set of unoptmized deflection plates, the resolution pattern appeared to remain unchanged for static deflections of +- 1/2-inch, a total streak length of one inch, also consistent with the computer simulations. A passively mode-locked frequency-doubled dye laser is being developed as an ultraviolet pulsed light source to measure dynamic tube resolution during streaking. A sweep circuit to provide the deflection voltage in the prototype tube has been designed and constructed and provides a relatively linear ramp voltage with ramp durations adjustable between 10 and 1000 nsec

Magnetism and metal insulator transition in FeSi and FeGe. Ab Initio investigations of the electronic structure; Magnetismus und Metall-Isolator-Uebergang in FeSi und FeGe. Ab-initio-Untersuchungen der elektronischen Struktur

Energy Technology Data Exchange (ETDEWEB)

Neef, Matthias

2007-03-19

Aim of this thesis was to reach by a systematic study of different ab initio procedures an improved description of the electronic properties of FeSi and FeGe. Central result is the itinerant description of FeSi as a semiconductor in the neighbourhood of a ferromagnetic instability. The regardment of the nonlocal exchange in the effective one-particle approximation leads to a metastable magnetic state scarcely above the magnetic ground state. The application of the hybrid functional leads to a 1st order metal-isolator transition for large lattice parameters: FeSi transforms at increasement of the lattice parameter from an unmagnetic isolator to a magnetic metal. A similar behavior is found in the isostructural compound FeGe. The two systems FeSi and FeGe were systematically and detailedly analyzed by means of ab initio procedures. Thereby the structural, electronic, and magnetic properties were studied with DFT and HF calculations. Both calculations with spin polarization and without spin polarization were performed.

Determination of the electronic energy levels of colloidal nanocrystals using field-effect transistors and Ab-initio calculations.

Science.gov (United States)

Bisri, Satria Zulkarnaen; Degoli, Elena; Spallanzani, Nicola; Krishnan, Gopi; Kooi, Bart Jan; Ghica, Corneliu; Yarema, Maksym; Heiss, Wolfgang; Pulci, Olivia; Ossicini, Stefano; Loi, Maria Antonietta

2014-08-27

Colloidal nanocrystals electronic energy levels are determined by strong size-dependent quantum confinement. Understanding the configuration of the energy levels of nanocrystal superlattices is vital in order to use them in heterostructures with other materials. A powerful method is reported to determine the energy levels of PbS nanocrystal assemblies by combining the utilization of electric-double-layer-gated transistors and advanced ab-initio theory. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ab initio calculations of dissociative excitation of water and methane molecules upon electron impact at low energies

International Nuclear Information System (INIS)

Gil, T.J.; McCurdy, C.W.; Rescigno, T.N.; Lengsfield, B.H. III

1994-01-01

The authors are reporting results of ab-initio calculations of electron-impact excitation of water and methane occurring at scattering energies up to 60 eV. The authors consider dissociative excited states of both systems since the understanding of their chemistry has considerable importance in plasma technology and atmospheric research. In the case of methane the authors are dealing with the promotion of a valence electron into Rydberg orbitals, while in water the excited states have one electron in an antibonding unoccupied valence orbital and support Feshbach resonances. The authors discuss issues related to convergence of the close-coupling expansion in the case of Rydberg excitation, where the authors have coupled up to 16 channels. The practical realization of the calculation within the framework of the complex Kohn variational principle represents merging of quantum chemistry and quantum scattering theory and is also discussed

Assessment of Blasting Performance Using Electronic Vis-à-Vis Shock Tube Detonators in Strong Garnet Biotite Sillimanite Gneiss Formations

Science.gov (United States)

Sharma, Suresh Kumar; Rai, Piyush

2016-04-01

This paper presents a comparative investigation of the shock tube and electronic detonating systems practised in bench blasting. The blast trials were conducted on overburden rocks of Garnet Biotite Sillimanite Gneiss formations in one of the largest metalliferous mine of India. The study revealed that the choice of detonating system was crucial in deciding the fragment size and its distribution within the blasted muck-piles. The fragment size and its distribution affected the digging rate of excavators. Also, the shape of the blasted muck-pile was found to be related to the degree of fragmentation. From the present work, it may be inferred that in electronic detonation system, timely release of explosive energy resulted in better overall blasting performance. Hence, the precision in delay time must be considered in designing blast rounds in such overburden rock formations. State-of-art image analysis, GPS based muck-pile profile plotting techniques were rigorously used in the investigation. The study revealed that a mean fragment size (K50) value for shock tube detonated blasts (0.55-0.59 m) was higher than that of electronically detonated blasts (0.43-0.45 m). The digging rate of designated shovels (34 m3) with electronically detonated blasts was consistently more than 5000 t/h, which was almost 13 % higher in comparison to shock tube detonated blasts. Furthermore, favourable muck-pile shapes were witnessed in electronically detonated blasts from the observations made on the dozer performance.

Ab initio molecular-orbital study on electron correlation effects in CuO6 clusters relating to high-Tc superconductivity

International Nuclear Information System (INIS)

Yamamoto, S.; Yamaguchi, K.; Nasu, K.

1990-01-01

Ab initio molecular-orbital calculations for CuO 6 clusters have been performed to elucidate the electronic structures of undoped and doped copper oxides, which are of current interest in relation to high-T c superconductivity. The electron correlation effects for these species are thoroughly investigated by the full-valence configuration-interaction method and the complete-active-space self-consistent-field method. The electron correlation effect is relatively simple for the A g state (σ hole), whereas pair excitations and spin-flip excitations give sizable contributions to the configuration-interaction wave function for the B state (in-plane π hole). Implications of these results are discussed in relation to the mechanisms of the high-T c superconductivity

Investigation on electronic and magnetic properties of Mn{sub 2}NiAl by ab initio calculations and Monte Carlo simulations

Energy Technology Data Exchange (ETDEWEB)

Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, PB 63 46000 Safi (Morocco); Jabar, A. [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, PB 63 46000 Safi (Morocco); Hlil, E.K. [Institut Néel, CNRS, Université Grenoble Alpes, BP 166, F-38042 Grenoble cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Hourmatallah, A. [Equipe de Physique du Solide, Laboratoire LIPI, Ecole Normale Supérieure, BP 5206, Bensouda, Fes (Morocco); Rezzouk, A.; Bouslykhane, K.; Benzakour, N. [Laboratoire de Physique du Solide, Université Sidi Mohammed Ben Abdellah, Faculté des sciences DharMahraz, BP 1796, Fes (Morocco)

2017-04-15

Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full potential Linear Augmented Plane Wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the Mn{sub 2}NiAl. Magnetic moment considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for Monte Carlo simulations to compute other magnetic parameters. Also, the magnetic properties of Mn{sub 2}NiAl are studied using the Monte Carlo simulations. The variation of magnetization and magnetic susceptibility with the reduced temperature of Mn{sub 2}NiAl are investigated. The transition temperature of this system is deduced for different values exchange interaction and crystal field. The thermal total magnetization has been obtained, and the magnetic hysteresis cycle is established. The total magnetic moment is superior to those obtained by the other method and is mainly determined by the antiparallel aligned Mn{sub I}, Mn{sub II} and Ni spin moments. The superparamagnetic phase is found at the neighborhood of transition temperature. - Highlights: • Ab initio calculations are used to study magnetic and electronic properties of Mn{sub 2}NiX. • The transition temperature of Mn{sub 2}NiX is established. • The magnetic hysteresis cycle of M{sub n2}NiX (X = Al, Ga, In, Sn) is deduced. • The magnetic coercive field of Mn{sub 2}NiX (X = Al, Ga, In, Sn) is given.

100-ps framing-camera tube

International Nuclear Information System (INIS)

Kalibjian, R.

1978-01-01

The optoelectronic framing-camera tube described is capable of recording two-dimensional image frames with high spatial resolution in the <100-ps range. Framing is performed by streaking a two-dimensional electron image across narrow slits. The resulting dissected electron line images from the slits are restored into framed images by a restorer deflector operating synchronously with the dissector deflector. The number of framed images on the tube's viewing screen equals the number of dissecting slits in the tube. Performance has been demonstrated in a prototype tube by recording 135-ps-duration framed images of 2.5-mm patterns at the cathode. The limitation in the framing speed is in the external drivers for the deflectors and not in the tube design characteristics. Faster frame speeds in the <100-ps range can be obtained by use of faster deflection drivers

Analytical modeling of electron energy loss spectroscopy of graphene: Ab initio study versus extended hydrodynamic model.

Science.gov (United States)

Djordjević, Tijana; Radović, Ivan; Despoja, Vito; Lyon, Keenan; Borka, Duško; Mišković, Zoran L

2018-01-01

We present an analytical modeling of the electron energy loss (EEL) spectroscopy data for free-standing graphene obtained by scanning transmission electron microscope. The probability density for energy loss of fast electrons traversing graphene under normal incidence is evaluated using an optical approximation based on the conductivity of graphene given in the local, i.e., frequency-dependent form derived by both a two-dimensional, two-fluid extended hydrodynamic (eHD) model and an ab initio method. We compare the results for the real and imaginary parts of the optical conductivity in graphene obtained by these two methods. The calculated probability density is directly compared with the EEL spectra from three independent experiments and we find very good agreement, especially in the case of the eHD model. Furthermore, we point out that the subtraction of the zero-loss peak from the experimental EEL spectra has a strong influence on the analytical model for the EEL spectroscopy data. Copyright © 2017 Elsevier B.V. All rights reserved.

Ab-initio calculations of superconducting properties of YBa2Cu3O7

International Nuclear Information System (INIS)

Zhao, G.L.; Bagayoko, D.

1999-01-01

The authors present ab-initio calculations for the electronic structure and superconducting properties of YBa 2 Cu 3 O 7 (YBCO). The electronic structure was calculated using a self-consistent ab-initio LCAO method. They solved the anisotropic Eliashberg gap equation numerically. The strong coupling of the high energy optical phonons around 60--73 meV, with the electrons at the Fermi surface, leads to a high Tc in YBCO. The calculated Tc is about 89 K for μ* = 0.1. The good agreement of the calculated results with experimental measurements and the ab-initio nature of the calculations support the scenario of an anisotropic s-wave superconductor for YBCO

Ab-initio simulations of pressure effects on structural and electronic properties of iron based superconductors

Energy Technology Data Exchange (ETDEWEB)

Tomic, Milan

2013-07-01

The ab-initio molecular dynamics framework has been the cornerstone of computational solid state physics in the last few decades. Although it is already a mature field it is still rapidly developing to accommodate the growth in solid state research as well as to efficiently utilize the increase in computing power. Starting from the first principles, the ab-initio molecular dynamics provides essential information about structural and electronic properties of matter under various external conditions. In this thesis we use the ab-initio molecular dynamics to study the behavior of BaFe{sub 2}As{sub 2} and CaFe{sub 2}As{sub 2} under the application of external pressure. BaFe{sub 2}As{sub 2} and CaFe{sub 2}As{sub 2} belong to the family of iron based superconductors which are a novel and promising superconducting materials. The application of pressure is one of two key methods by which electronic and structural properties of iron based superconductors can be modified, the other one being doping (or chemical pressure). In particular, it has been noted that pressure conditions have an important effect, but their exact role is not fully understood. To better understand the effect of different pressure conditions we have performed a series of ab-initio simulations of pressure application. In order to apply the pressure with arbitrary stress tensor we have developed a method based on the Fast Inertial Relaxation Engine, whereby the unit cell and the atomic positions are evolved according to the metadynamical equations of motion. We have found that the application of hydrostatic and c axis uniaxial pressure induces a phase transition from the magnetically ordered orthorhombic phase to the non-magnetic collapsed tetragonal phase in both BaFe{sub 2}As{sub 2} and CaFe{sub 2}As{sub 2}. In the case of BaFe{sub 2}As{sub 2}, an intermediate tetragonal non-magnetic tetragonal phase is observed in addition. Application of the uniaxial pressure parallel to the c axis reduces the

A theoretical-spectroscopy, ab initio-based study of the electronic ground state of 121SbH3

International Nuclear Information System (INIS)

Yurchenko, Sergei N.; Carvajal, Miguel; Yachmenev, Andrey; Thiel, Walter; Jensen, Per

2010-01-01

For the stibine isotopologue 121 SbH 3 , we report improved theoretical calculations of the vibrational energies below 8000 cm -1 and simulations of the rovibrational spectrum in the 0-8000 cm -1 region. The calculations are based on a refined ab initio potential energy surface and on a new dipole moment surface obtained at the coupled cluster CCSD(T) level. The theoretical results are compared with the available experimental data in order to validate the ab initio surfaces and the TROVE computational method [Yurchenko SN, Thiel W, Jensen P. J Mol Spectrosc 2007;245:126-40] for calculating rovibrational energies and simulating rovibrational spectra of arbitrary molecules in isolated electronic states. A number of predicted vibrational energies of 121 SbH 3 are provided in order to stimulate new experimental investigations of stibine. The local-mode character of the vibrations in stibine is demonstrated through an analysis of the results in terms of local-mode theory.

Ab initio study of vibronic transitions between x2π and 12Σ+ electronic states of HCP+ ion

Directory of Open Access Journals (Sweden)

Stojanović Ljiljana

2013-01-01

Full Text Available The ground and low-lying excited doublet electronic states of the HCP+ ion were studied by means of multireference configuration interaction method. Vibronic energy levels of the X2Π state of Σ, Π, Δ, and Φ symmetry, up to the 2500 cm-1, have been calculated variationally, employing previously developed ab initio methods which take into account vibronic and spin-orbit interactions. Obtained vibronic wave functions were used to estimate transition moments between vibronic energy levels of the X2Π and 12Σ+ electronic states. Results were compared to available experimental and theoretical data. [Projekat Ministarstva nauke Republike Srbije, br. 172040

Molecular structure determination of cyclooctane by Ab Initio and electron diffraction methods in the gas phase

International Nuclear Information System (INIS)

Almeida, Wagner B. de

2000-01-01

The determination of the molecular structure of molecules is of fundamental importance in chemistry. X-rays and electron diffraction methods constitute in important tools for the elucidation of the molecular structure of systems in the solid state and gas phase, respectively. The use of quantum mechanical molecular orbital ab initio methods offer an alternative for conformational analysis studies. Comparison between theoretical results and those obtained experimentally in the gas phase can make a significant contribution for an unambiguous determination of the geometrical parameters. In this article the determination for an unambiguous determination of the geometrical parameters. In this article the determination of the molecular structure of the cyclooctane molecule by electron diffraction in the gas phase an initio calculations will be addressed, providing an example of a comparative analysis of theoretical and experimental predictions. (author)

Use of laser-induced breakdown spectroscopy for the determination of polycarbonate (PC) and acrylonitrile-butadiene-styrene (ABS) concentrations in PC/ABS plastics from e-waste.

Science.gov (United States)

Costa, Vinicius Câmara; Aquino, Francisco Wendel Batista; Paranhos, Caio Marcio; Pereira-Filho, Edenir Rodrigues

2017-12-01

Due to the continual increase in waste generated from electronic devices, the management of plastics, which represents between 10 and 30% by weight of waste electrical and electronic equipment (WEEE or e-waste), becomes indispensable in terms of environmental and economic impacts. Considering the importance of acrylonitrile-butadiene-styrene (ABS), polycarbonate (PC), and their blends in the electronics and other industries, this study presents a new application of laser-induced breakdown spectroscopy (LIBS) for the fast and direct determination of PC and ABS concentrations in blends of these plastics obtained from samples of e-waste. From the LIBS spectra acquired for the PC/ABS blend, multivariate calibration models were built using partial least squares (PLS) regression. In general, it was possible to infer that the relative errors between the theoretical or reference and predicted values for the spiked samples were lower than 10%. Copyright © 2017 Elsevier Ltd. All rights reserved.

Limiting currents of an unneutralized magnetized electron beam in a cylindrical drift tube

International Nuclear Information System (INIS)

Thompson, J.R.; Sloan, M.L.

1978-01-01

Results of an investigation of the steady state injection of a uniform unneutralized, magnetized, relativistic electron beam into a cylindrical drift tube are presented. The space-charge-limited current and the asymptotic kinetic energy of electrons on axis is determined both numerically and analytically as a function of the input kinetic energy (γ 0 -1) mc 2 and of the ratio of beam-to-wall radii. A previously cited ''interpolation formula'' is obtained in the pencil beam limit, but more accurate limiting current expressions are developed for other cases (such as the fat beam limit) where the interpolation formula is as much as 20% in error. The corresponding axial electron energy is also found to be significantly smaller than the previously cited value of (γ/sup 1/3/ 0 -1) mc 2 except in the strong pencil beam limit

Ab initio valence calculations in chemistry

CERN Document Server

Cook, D B

1974-01-01

Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinge

Evaluation on the stability of Hg in ABS disk CRM during measurements by wavelength dispersive X-ray fluorescence spectrometry.

Science.gov (United States)

Ohata, Masaki; Kidokoro, Toshihiro; Hioki, Akiharu

2012-01-01

The stability of Hg in an acrylonitrile-butadiene-styrene disk certified reference material (ABS disk CRM, NMIJ CRM 8116-a) during measurements by wavelength dispersion X-ray fluorescence (WD-XRF) analysis was evaluated in this study. The XRF intensities of Hg (L(α)) and Pb (L(α)) as well as the XRF intensity ratios of Hg (L(α))/Pb (L(α)) observed under different X-ray tube current conditions as well as their irradiation time were examined to evaluate the stability of Hg in the ABS disk CRM. The observed XRF intensities and the XRF intensity ratios for up to 32 h of measurements under 80 mA of X-ray tube current condition were constant, even though the surface of the ABS disk CRM was charred by the X-ray irradiation with high current for a long time. Moreover, the measurements on Hg and Pb in the charred disks by an energy dispersive XRF (ED-XRF) spectrometer showed constant XRF intensity ratios of Hg (L(α))/Pb (L(α)). From these results, Hg in the ABS disk CRM was evaluated to be sufficiently stable for XRF analysis.

Popular Herbig AE star AB Aur

International Nuclear Information System (INIS)

Shevchenko, V.S.

1987-01-01

The variability of AB Aur emission line H α , H β , H γ profiles, equivalent widths (EW λ ) and relative intensity have been observed on the photoelectric scanner. During the 20 d observation period EW λ H α ranged from 23.20 to 35.35 A. Mean EW λ H α is 27.25 A, daily average deviation is 3.60 ± 0.07 A. The minimum time of variability is 1 h . The chromospheric lines near-infrared triplet Ca II and KCaII and emission lines H β -H13, P12-P20, 0I 8446.5 A and the variability of other lines have been studied on the photographic and image-tube spectra. The intensity of these lines and EW λ changed 2-4 times during an interval from 1 h to several years. The AB Aur variability nature of emission lines made it possible to assume that the ''deep chromosphere'' is not a centre-symmetrical or axisymmetrical formation but is a conglomerate of different density and speed gas condensations

Ab initio and Gordon--Kim intermolecular potentials for two nitrogen molecules

International Nuclear Information System (INIS)

Ree, F.H.; Winter, N.W.

1980-01-01

Both ab initio MO--LCAO--SCF and the electron-gas (or Gordon--Kim) methods have been used to compute the intermolecular potential (Phi) of N 2 molecules for seven different N 2 --N 2 orientations. The ab initio calculations were carried out using a [4s3p] contracted Gaussian basis set with and without 3d polarization functions. The larger basis set provides adequate results for Phi>0.002 hartree or intermolecular separations less than 6.5--7 bohr. We use a convenient analytic expression to represent the ab initio data in terms of the intermolecular distance and three angles defining the orientations of the two N 2 molecules. The Gordon--Kim method with Rae's self-exchange correction yields Phi, which agrees reasonably well over a large repulsive range. However, a detailed comparison of the electron kinetic energy contributions shows a large difference between the ab initio and the Gordon--Kim calculations. Using the ab initio data we derive an atom--atom potential of the two N 2 molecules. Although this expression does not accurately fit the data at some orientations, its spherical average agrees with the corresponding average of the ab initio Phi remarkably well. The spherically averaged ab initio Phi is also compared with the corresponding quantities derived from experimental considerations. The approach of the ab initio Phi to the classical quadrupole--quadrupole interaction at large intermolecular separation is also discussed

Ab initio calculations of the electronic structure and bonding characteristics of LaB6

International Nuclear Information System (INIS)

Hossain, Faruque M.; Riley, Daniel P.; Murch, Graeme E.

2005-01-01

Lanthanum hexaboride (LaB 6 , NIST SRM-660a) is widely used as a standard reference material for calibrating the line position and line shape parameters of powder diffraction instruments. The accuracy of this calibration technique is highly dependent on how completely the reference material is characterized. Critical to x-ray diffraction, this understanding must include the valence of the La atomic position, which in turn will influence the x-ray form factor (f) and hence the diffracted intensities. The electronic structure and bonding properties of LaB 6 have been investigated using ab initio plane-wave pseudopotential total energy calculations. The electronic properties and atomic bonding characteristics were analyzed by estimating the energy band structure and the density of states around the Fermi energy level. The calculated energy band structure is consistent with previously reported experimental findings; de Haas-van Alphen and two-dimensional angular correlation of electron-positron annihilation radiation. In addition, the bond strengths and types of atomic bonds in the LaB 6 compound were estimated by analyzing the Mulliken charge density population. The calculated result revealed the coexistence of covalent, ionic, and metallic bonding in the LaB 6 system and partially explains its high efficiency as a thermionic emitter

Development of GM tube electronic personal dosimeter with wide range and multi-purposes

International Nuclear Information System (INIS)

Li Jing; Weng Puyu; Chen Mingjun; Hu Zunsu; Huang Chenguang; Lei Jindian

2003-01-01

This paper describes the main design features and basic properties of a GM tube electronic personal dosimeter with wide range and multi-purposes. the dosimeter can display dose-rate or accumulative dose or the maximum dose-rate, record accumulative dose and the maximum dose-rate as well as the time of its appearance and at most 160 historical dose values within 8 h. All recorded data can directly be sent to PC by the infrared communication

Importance of dispersion and electron correlation in ab initio protein folding.

Science.gov (United States)

He, Xiao; Fusti-Molnar, Laszlo; Cui, Guanglei; Merz, Kenneth M

2009-04-16

Dispersion is well-known to be important in biological systems, but the effect of electron correlation in such systems remains unclear. In order to assess the relationship between the structure of a protein and its electron correlation energy, we employed both full system Hartree-Fock (HF) and second-order Møller-Plesset perturbation (MP2) calculations in conjunction with the Polarizable Continuum Model (PCM) on the native structures of two proteins and their corresponding computer-generated decoy sets. Because of the expense of the MP2 calculation, we have utilized the fragment molecular orbital method (FMO) in this study. We show that the sum of the Hartree-Fock (HF) energy and force field (LJ6)-derived dispersion energy (HF + LJ6) is well correlated with the energies obtained using second-order Møller-Plesset perturbation (MP2) theory. In one of the two examples studied, the correlation energy as well as the empirical dispersive energy term was able to discriminate between native and decoy structures. On the other hand, for the second protein we studied, neither the correlation energy nor dispersion energy showed discrimination capabilities; however, the ab initio MP2 energy and the HF+LJ6 both ranked the native structure correctly. Furthermore, when we randomly scrambled the Lennard-Jones parameters, the correlation between the MP2 energy and the sum of the HF energy and dispersive energy (HF+LJ6) significantly drops, which indicates that the choice of Lennard-Jones parameters is important.

Accuracy and Transferability of Ab Initio Electronic Band Structure Calculations for Doped BiFeO3

Science.gov (United States)

Gebhardt, Julian; Rappe, Andrew M.

2017-11-01

BiFeO3 is a multiferroic material and, therefore, highly interesting with respect to future oxide electronics. In order to realize such devices, pn junctions need to be fabricated, which are currently impeded by the lack of successful p-type doping in this material. In order to guide the numerous research efforts in this field, we recently finished a comprehensive computational study, investigating the influence of many dopants onto the electronic structure of BiFeO3. In order to allow for this large scale ab initio study, the computational setup had to be accurate and efficient. Here we discuss the details of this assessment, showing that standard density-functional theory (DFT) yields good structural properties. The obtained electronic structure, however, suffers from well-known shortcomings. By comparing the conventional DFT results for alkali and alkaline-earth metal doping with more accurate hybrid-DFT calculations, we show that, in this case, the problems of standard DFT go beyond a simple systematic error. Conventional DFT shows bad transferability and the more reliable hybrid-DFT has to be chosen for a qualitatively correct prediction of doping induced changes in the electronic structure of BiFeO3.

Influence of particle shedding from silicone tubing on antibody stability.

Science.gov (United States)

Saller, Verena; Hediger, Constanze; Matilainen, Julia; Grauschopf, Ulla; Bechtold-Peters, Karoline; Mahler, Hanns-Christian; Friess, Wolfgang

2018-05-01

Peristaltic pumps are increasingly employed during fill & finish operations of a biopharmaceutical drug, due to sensitivity of many biological products to rotary piston pump-related stresses. Yet, possibly also unit operations using peristaltic pumps may shed particulates into the final product due to abrasion from the employed tubing. It was the aim of this study to elucidate the potential influence of particles shed from peristaltic pump tubing on the stability of a drug product. Spiking solutions containing shed silicone particles were prepared via peristaltic pumping of placebo under recirculating conditions and subsequently characterized. Two formulated antibodies were spiked with two realistic, but worst-case levels of particles and a 6-month accelerated stability study with storage at 2-8, 25 and 40°C were conducted. Regarding the formation of aggregates and fragments, both mAbs degraded at their typically expected rates and no additional impact of spiked particles was observed. No changes were discerned however in turbidity, subvisible and visible particle assessments. Flow imaging data for one of the mAb formulations with spiked particles suggested limited colloidal stability of shed particles as indicated by a similar increase in spiked placebo. Shed silicone particles from peristaltic pump tubing are assumed to not impair drug product stability. © 2016 Royal Pharmaceutical Society.

A nonlocal, ab initio model of dissociative electron attachment and vibrational excitation of NO

International Nuclear Information System (INIS)

Trevisan, Cynthia S.; Houfek, Karel; Zhang, Zhiyong; Orel, Ann E.; McCurdy, C. William; Rescigno, Thomas N.

2005-01-01

We present the results of an ab initio study of elastic scattering and vibrational excitation of NO by electron impact in the loW--energy (0-2 eV) region where the cross sections are dominated by resonance contributions. The 3Sigma-, 1Delta and 1Sigma+ NO- resonance lifetimes are taken from our earlier study [Phys. Rev. A 69, 062711 (2004)], but the resonance energies used here are obtained from new configuration-interaction studies. Here we employ a more elaborate nonlocal treatment of the nuclear dynamics, which is found to remedy the principal deficiencies of the local complex potential model we employed in our earlier study, and gives cross sections in better agreement with the most recent experiments. We also present cross sections for dissociative electron attachment to NO leading to groundstate products. The calculations show that, while the peak cross sections starting from NO in its ground vibrational state are very small, the cross sections are extremely sensitive to vibrational excitation of the target and should be readily observable for target NO molecules excited to v = 10 and above

100 Million Views of Electronic Cigarette YouTube Videos and Counting: Quantification, Content Evaluation, and Engagement Levels of Videos.

Science.gov (United States)

Huang, Jidong; Kornfield, Rachel; Emery, Sherry L

2016-03-18

The video-sharing website, YouTube, has become an important avenue for product marketing, including tobacco products. It may also serve as an important medium for promoting electronic cigarettes, which have rapidly increased in popularity and are heavily marketed online. While a few studies have examined a limited subset of tobacco-related videos on YouTube, none has explored e-cigarette videos' overall presence on the platform. To quantify e-cigarette-related videos on YouTube, assess their content, and characterize levels of engagement with those videos. Understanding promotion and discussion of e-cigarettes on YouTube may help clarify the platform's impact on consumer attitudes and behaviors and inform regulations. Using an automated crawling procedure and keyword rules, e-cigarette-related videos posted on YouTube and their associated metadata were collected between July 1, 2012, and June 30, 2013. Metadata were analyzed to describe posting and viewing time trends, number of views, comments, and ratings. Metadata were content coded for mentions of health, safety, smoking cessation, promotional offers, Web addresses, product types, top-selling brands, or names of celebrity endorsers. As of June 30, 2013, approximately 28,000 videos related to e-cigarettes were captured. Videos were posted by approximately 10,000 unique YouTube accounts, viewed more than 100 million times, rated over 380,000 times, and commented on more than 280,000 times. More than 2200 new videos were being uploaded every month by June 2013. The top 1% of most-viewed videos accounted for 44% of total views. Text fields for the majority of videos mentioned websites (70.11%); many referenced health (13.63%), safety (10.12%), smoking cessation (9.22%), or top e-cigarette brands (33.39%). The number of e-cigarette-related YouTube videos was projected to exceed 65,000 by the end of 2014, with approximately 190 million views. YouTube is a major information-sharing platform for electronic cigarettes

100 Million Views of Electronic Cigarette YouTube Videos and Counting: Quantification, Content Evaluation, and Engagement Levels of Videos

Science.gov (United States)

2016-01-01

Background The video-sharing website, YouTube, has become an important avenue for product marketing, including tobacco products. It may also serve as an important medium for promoting electronic cigarettes, which have rapidly increased in popularity and are heavily marketed online. While a few studies have examined a limited subset of tobacco-related videos on YouTube, none has explored e-cigarette videos’ overall presence on the platform. Objective To quantify e-cigarette-related videos on YouTube, assess their content, and characterize levels of engagement with those videos. Understanding promotion and discussion of e-cigarettes on YouTube may help clarify the platform’s impact on consumer attitudes and behaviors and inform regulations. Methods Using an automated crawling procedure and keyword rules, e-cigarette-related videos posted on YouTube and their associated metadata were collected between July 1, 2012, and June 30, 2013. Metadata were analyzed to describe posting and viewing time trends, number of views, comments, and ratings. Metadata were content coded for mentions of health, safety, smoking cessation, promotional offers, Web addresses, product types, top-selling brands, or names of celebrity endorsers. Results As of June 30, 2013, approximately 28,000 videos related to e-cigarettes were captured. Videos were posted by approximately 10,000 unique YouTube accounts, viewed more than 100 million times, rated over 380,000 times, and commented on more than 280,000 times. More than 2200 new videos were being uploaded every month by June 2013. The top 1% of most-viewed videos accounted for 44% of total views. Text fields for the majority of videos mentioned websites (70.11%); many referenced health (13.63%), safety (10.12%), smoking cessation (9.22%), or top e-cigarette brands (33.39%). The number of e-cigarette-related YouTube videos was projected to exceed 65,000 by the end of 2014, with approximately 190 million views. Conclusions YouTube is a major

Vibrational lifetimes of hydrogen on lead films: An ab initio molecular dynamics with electronic friction (AIMDEF) study

Energy Technology Data Exchange (ETDEWEB)

Saalfrank, Peter [Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Strasse 24-25, D-14476 Potsdam (Germany); Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Juaristi, J. I. [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián (Spain); Departamento de Física de Materiales, Facultad de Químicas UPV/EHU, Apartado 1072, 20018 Donostia-San Sebastián (Spain); Alducin, M.; Muiño, R. Díez [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián (Spain); Blanco-Rey, M. [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Departamento de Física de Materiales, Facultad de Químicas UPV/EHU, Apartado 1072, 20018 Donostia-San Sebastián (Spain)

2014-12-21

Using density functional theory and Ab Initio Molecular Dynamics with Electronic Friction (AIMDEF), we study the adsorption and dissipative vibrational dynamics of hydrogen atoms chemisorbed on free-standing lead films of increasing thickness. Lead films are known for their oscillatory behaviour of certain properties with increasing thickness, e.g., energy and electron spillout change in discontinuous manner, due to quantum size effects [G. Materzanini, P. Saalfrank, and P. J. D. Lindan, Phys. Rev. B 63, 235405 (2001)]. Here, we demonstrate that oscillatory features arise also for hydrogen when chemisorbed on lead films. Besides stationary properties of the adsorbate, we concentrate on finite vibrational lifetimes of H-surface vibrations. As shown by AIMDEF, the damping via vibration-electron hole pair coupling dominates clearly over the vibration-phonon channel, in particular for high-frequency modes. Vibrational relaxation times are a characteristic function of layer thickness due to the oscillating behaviour of the embedding surface electronic density. Implications derived from AIMDEF for frictional many-atom dynamics, and physisorbed species will also be given.

A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO-

Science.gov (United States)

Roy, Soumendra K.; Jian, Tian; Lopez, Gary V.; Li, Wei-Li; Su, Jing; Bross, David H.; Peterson, Kirk A.; Wang, Lai-Sheng; Li, Jun

2016-02-01

The observation of the gaseous UFO- anion is reported, which is investigated using photoelectron spectroscopy and relativisitic ab initio calculations. Two strong photoelectron bands are observed at low binding energies due to electron detachment from the U-7sσ orbital. Numerous weak detachment bands are also observed due to the strongly correlated U-5f electrons. The electron affinity of UFO is measured to be 1.27(3) eV. High-level relativistic quantum chemical calculations have been carried out on the ground state and many low-lying excited states of UFO to help interpret the photoelectron spectra and understand the electronic structure of UFO. The ground state of UFO- is linear with an O-U-F structure and a 3H4 spectral term derived from a U 7sσ25fφ15fδ1 electron configuration, whereas the ground state of neutral UFO has a 4H7/2 spectral term with a U 7sσ15fφ15fδ1 electron configuration. Strong electron correlation effects are found in both the anionic and neutral electronic configurations. In the UFO neutral, a high density of electronic states with strong configuration mixing is observed in most of the scalar relativistic and spin-orbit coupled states. The strong electron correlation, state mixing, and spin-orbit coupling of the electronic states make the excited states of UFO very challenging for accurate quantum chemical calculations.

A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO(-).

Science.gov (United States)

Roy, Soumendra K; Jian, Tian; Lopez, Gary V; Li, Wei-Li; Su, Jing; Bross, David H; Peterson, Kirk A; Wang, Lai-Sheng; Li, Jun

2016-02-28

The observation of the gaseous UFO(-) anion is reported, which is investigated using photoelectron spectroscopy and relativisitic ab initio calculations. Two strong photoelectron bands are observed at low binding energies due to electron detachment from the U-7sσ orbital. Numerous weak detachment bands are also observed due to the strongly correlated U-5f electrons. The electron affinity of UFO is measured to be 1.27(3) eV. High-level relativistic quantum chemical calculations have been carried out on the ground state and many low-lying excited states of UFO to help interpret the photoelectron spectra and understand the electronic structure of UFO. The ground state of UFO(-) is linear with an O-U-F structure and a (3)H4 spectral term derived from a U 7sσ(2)5fφ(1)5fδ(1) electron configuration, whereas the ground state of neutral UFO has a (4)H(7/2) spectral term with a U 7sσ(1)5fφ(1)5fδ(1) electron configuration. Strong electron correlation effects are found in both the anionic and neutral electronic configurations. In the UFO neutral, a high density of electronic states with strong configuration mixing is observed in most of the scalar relativistic and spin-orbit coupled states. The strong electron correlation, state mixing, and spin-orbit coupling of the electronic states make the excited states of UFO very challenging for accurate quantum chemical calculations.

THE TOPOLOGY OF CANONICAL FLUX TUBES IN FLARED JET GEOMETRY

Energy Technology Data Exchange (ETDEWEB)

Lavine, Eric Sander; You, Setthivoine, E-mail: Slavine2@uw.edu, E-mail: syou@aa.washington.edu [University of Washington, 4000 15th Street, NE Aeronautics and Astronautics 211 Guggenheim Hall, Box 352400, Seattle, WA 98195 (United States)

2017-01-20

Magnetized plasma jets are generally modeled as magnetic flux tubes filled with flowing plasma governed by magnetohydrodynamics (MHD). We outline here a more fundamental approach based on flux tubes of canonical vorticity, where canonical vorticity is defined as the circulation of the species’ canonical momentum. This approach extends the concept of magnetic flux tube evolution to include the effects of finite particle momentum and enables visualization of the topology of plasma jets in regimes beyond MHD. A flared, current-carrying magnetic flux tube in an ion-electron plasma with finite ion momentum is thus equivalent to either a pair of electron and ion flow flux tubes, a pair of electron and ion canonical momentum flux tubes, or a pair of electron and ion canonical vorticity flux tubes. We examine the morphology of all these flux tubes for increasing electrical currents, different radial current profiles, different electron Mach numbers, and a fixed, flared, axisymmetric magnetic geometry. Calculations of gauge-invariant relative canonical helicities track the evolution of magnetic, cross, and kinetic helicities in the system, and show that ion flow fields can unwind to compensate for an increasing magnetic twist. The results demonstrate that including a species’ finite momentum can result in a very long collimated canonical vorticity flux tube even if the magnetic flux tube is flared. With finite momentum, particle density gradients must be normal to canonical vorticities, not to magnetic fields, so observations of collimated astrophysical jets could be images of canonical vorticity flux tubes instead of magnetic flux tubes.

Electron affinities: theoretical

International Nuclear Information System (INIS)

Kaufman, J.J.

1976-01-01

A brief description is given of the conceptual background and formalism of the various ab-initio and semi-ab-initio quantum computational techniques for calculating atomic and molecular electron affinities: Hartree--Fock--Roothaan SCF, configuration interaction (CI), multiconfiguration SCF (MC-SCF), Bethe--Goldstone, superposition of configurations (SOC), ab-initio effective core model potentials, Xα-MS, plus other less common methods. Illustrative and comparative examples of electron affinities calculated by these various methods are presented

Heterophilic interference in specimens yielding false-reactive results on the Abbott 4th generation ARCHITECT HIV Ag/Ab Combo assay.

Science.gov (United States)

Lavoie, S; Caswell, D; Gill, M J; Kadkhoda, K; Charlton, C L; Levett, P N; Hatchette, T; Garceau, R; Maregmen, J; Mazzulli, T; Needle, R; Kadivar, K; Kim, J

2018-04-12

False-reactivity in HIV-negative specimens has been detected in HIV fourth-generation antigen/antibody or 'combo' assays which are able to detect both anti-HIV-1/HIV-2 antibodies and HIV-1 antigen. We sought to characterize these specimens and determine the effect of heterophilic interference. Specimens previously testing as false-reactive on the Abbott ARCHITECT HIV Ag/Ab combo assay and re-tested on a different (Siemens ADVIA Centaur HIV Ag/Ab) assay. A subset of these specimens were also pre-treated with heterophilic blocking agents and re-tested on the Abbott assay. Here we report that 95% (252/264) of clinical specimens that were repeatedly reactive on the Abbott ARCHITECT HIV Ag/Ab combo assay (S/Co range, 0.94-678) were negative when re-tested on a different fourth generation HIV combo assay (Siemens ADVIA Centaur HIV Ag/Ab). All 264 samples were subsequently confirmed to be HIV negative. On a small subset (57) of specimens with available volume, pre-treatment with two different reagents (HBT; Heterophilic Blocking Tube, NABT; Non-Specific Blocking Tube) designed to block heterophilic antibody interference either eliminated (HBT) or reduced (NABT) the false reactivity when re-tested on the ARCHITECT HIV Ag/Ab combo assay. Our results suggest that the Abbott ARCHITECT HIV Ag/Ab combo assay can be prone to heterophilic antibody interference. Crown Copyright © 2018. Published by Elsevier B.V. All rights reserved.

Increasing the efficiency and accuracy of time-resolved electronic spectra calculations with on-the-fly ab initio quantum dynamics methods

Science.gov (United States)

Vanicek, Jiri

2014-03-01

Rigorous quantum-mechanical calculations of coherent ultrafast electronic spectra remain difficult. I will present several approaches developed in our group that increase the efficiency and accuracy of such calculations: First, we justified the feasibility of evaluating time-resolved spectra of large systems by proving that the number of trajectories needed for convergence of the semiclassical dephasing representation/phase averaging is independent of dimensionality. Recently, we further accelerated this approximation with a cellular scheme employing inverse Weierstrass transform and optimal scaling of the cell size. The accuracy of potential energy surfaces was increased by combining the dephasing representation with accurate on-the-fly ab initio electronic structure calculations, including nonadiabatic and spin-orbit couplings. Finally, the inherent semiclassical approximation was removed in the exact quantum Gaussian dephasing representation, in which semiclassical trajectories are replaced by communicating frozen Gaussian basis functions evolving classically with an average Hamiltonian. Among other examples I will present an on-the-fly ab initio semiclassical dynamics calculation of the dispersed time-resolved stimulated emission spectrum of the 54-dimensional azulene. This research was supported by EPFL and by the Swiss National Science Foundation NCCR MUST (Molecular Ultrafast Science and Technology) and Grant No. 200021124936/1.

Clinical significance of combined detection of multiple serum antibodies (AsAb, EmAb, AcAb, AoAb, ToxAb) in infertile women

International Nuclear Information System (INIS)

Chen Jing; Jiang Li; Lu Ya

2005-01-01

Objective: To determine the clinical significance of combined detection of multiple serum antibodies in infertile women. Methods; Serum multiple antibodies were examined in 120 infertile women, including 88 failed to get pregnancy and 32 with repeated spontaneous abortion. The antibodies tested were: (1) anti-sperm antibody (AsAb) (2) endometrial antibody (EmAb) (3) anti-cardiophospholipid antibody (AcAb) (4) Anti-ovarian antibody (AoAb) and Toxoplasmosis antibody (ToxAb). Results: In 48 of the infertile women, none of the five antibodies were positive (40% of 120). The rest were: one antibody positive--38/120 or 31.6%; two antibodies positive--31/120 or 25.83%, three and four antibodies positive--4/120 or 3.33%. None of the women were positive with all five antibodies. Conclusion: Immune factor was the chief cause of infertility in women. (authors)

Ab initio study of ortho-meta-isomerism of Li4AB3+ ions of nitrite and phosphite oxo- and thiosalts (A=N, P; B=O, S)

International Nuclear Information System (INIS)

Charkin, O.D.; MakKi, M.L.; Charkin, O.P.

2000-01-01

In the framework of MP2(6-31*//HF/6-31G + ZPE(HF/6-31G*) and MP4SDTQ/6-31G*//MP2/6-31G* + ZPE(MP2/6-31G*) approximations ab initio calculations of surfaces of potential energy of Li 4 NO 3 + , Li 4 PO 3 + , Li 4 NS 3 + , LiPS 3 + ions and Li 3 NO 3 , Li 3 PO 3 , Li 3 NS 3 , Li 3 PS 3 molecules of lithium oxo-and thiosalts with 26 valent electrons. Several low-level energy local minimums are determined for each of these ions including (Li + ) 4 ·AB 3 3- ortho-structure of C 3V symmetry with pyramidal three-charge AB 3 3- anion and totality of meta-structures of L + ·AB 2 - ·BL 3 + ion type and AB 2 - ·BL 4 2+ ion pair of C 2V and C s symmetry with onium OLi 3 + , OLi 4 2+ cations or their thio-analogues. Equilibrium geometric parameters and relative energy of isomers, energy of different channels of decomposition, frequencies and IR-intensities of normal vibrations, characteristics of electron density distribution are determined [ru

Studies of Read-Out Electronics and Trigger for Muon Drift Tube Detectors at High Luminosities

CERN Document Server

Nowak, Sebastian

The Large Hadron Collider (LHC) at the European Centre for Particle Physics, CERN, collides protons with an unprecedentedly high centre-of-mass energy and luminosity. The collision products are recorded and analysed by four big experiments, one of which is the ATLAS detector. For precise measurements of the properties of the Higgs-Boson and searches for new phenomena beyond the Standard Model, the LHC luminosity of $L=10^{34}cm^{-2}s^{-1}$ is planned to be increased by a factor of ten leading to the High Luminosity LHC (HL-LHC). In order to cope with the higher background and data rates, the LHC experiments need to be upgraded. In this thesis, studies for the upgrade of the ATLAS Muon Spectrometer are presented with respect to the read-out electronics of the Monitored Drift Tube (MDT) and the small-diameter Muon Drift Tube (sMDT) chambers and the Level-1 muon trigger. Due to the reduced tube diameter of sMDT chambers, background occupancy and space charge effects are suppressed by an order of magnitude compar...

Twin-tubes: 3D tracking based on the ATLAS muon drift tubes

International Nuclear Information System (INIS)

Woudstra, M.; Bobbink, G.J.; Eldik, N. van; Graaf, H. van der; Kluit, P.; Koutsman, A.; Limper, M.; Linde, F.; Massaro, G.; Snuverink, J.; Vreeswijk, M.; Groenstege, H.; Koopstra, J.; Mos, S.; Rewiersma, P.; Timmermans, C.; Dijkema, J.

2006-01-01

The Monitored Drift Tubes (MDTs) of the ATLAS Muon Spectrometer have been paired to form so-called twin-tubes to measure the coordinate which runs along the wire direction. This modification endows the MDTs with full 3D track reconstruction using specially designed electronic boards. The performance of the twin-tubes has been measured for an equipped MDT chamber at the ATLAS Muon Cosmic Ray Test Stand at NIKHEF. The efficiency of a twin-tube has been determined to be 99.8%, and the measured resolution 17 cm per hit. By equipping one multilayer consisting of three layers and combining the measurements a resolution of 10 cm has been obtained

Electronic structure and magnetism of titanium substituted Cd3P2: An ab-initio study

Science.gov (United States)

Jaiganesh, G.; Jaya, S. Mathi

2018-05-01

Using the ab-initio computations that are based on the density functional theory, we have investigated the magnetism and electronic properties of one and two Ti atom substituted Cd3P2 compound. The magnetic stability of the substituted compounds was obtained by analyzing the minimum total energies in nonmagnetic, ferromagnetic and antiferromagnetic phases. Our results indicated the formation of magnetic order in one and two Ti atom substituted Cd3P2 as well as metallic characteristics in these systems. A significant value of the magnetic moment of Ti atom is observed from our calculations. We further find that the neighboring Cd and P atoms too acquire a small magnetic moment.

Basic electronics

CERN Document Server

Holbrook, Harold D

1971-01-01

Basic Electronics is an elementary text designed for basic instruction in electricity and electronics. It gives emphasis on electronic emission and the vacuum tube and shows transistor circuits in parallel with electron tube circuits. This book also demonstrates how the transistor merely replaces the tube, with proper change of circuit constants as required. Many problems are presented at the end of each chapter. This book is comprised of 17 chapters and opens with an overview of electron theory, followed by a discussion on resistance, inductance, and capacitance, along with their effects on t

Ab initio calculations and modelling of atomic cluster structure

DEFF Research Database (Denmark)

Solov'yov, Ilia; Lyalin, Andrey G.; Solov'yov, Andrey V.

2004-01-01

The optimized structure and electronic properties of small sodium and magnesium clusters have been investigated using it ab initio theoretical methods based on density-functional theory and post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. A new theoretical...

Bandwidth broadening effect in a traveling-wave-tube amplifier by using impulse electron beam

International Nuclear Information System (INIS)

Jung, Sang Wook; Choi, Jin Joo; Kim, Seon Joo

2012-01-01

This paper reports on a wideband amplification mechanism involving an impulse electron beam. To prove broadband amplification with the impulse beam, we perform 3-dimensional particle-in-cell (3D PIC) code simulation. An impulse electron beam with a pulse width of 1 ns with electric potential 17.2 kV is injected into an interaction circuit of a coupled-cavity traveling-wave-tube (CCTWT) driven by a continuous-wave (CW) signal of 29.1 GHz. The resulting output bandwidth was 2.96%, and the peak output power of 713 W was the same as that obtained with CW operation at a single frequency. The simulation yielded very similar results with ultra short impulse signal from the simulation.

Cathode ray tube

International Nuclear Information System (INIS)

1979-01-01

A cathode ray tube comprises two electron lens means in combination to crossover the electron beam at a second crossover between the two electron lens means with one of the two lens means having a variable voltage applied thereto to control the location of the beam crossover in order to focus the beam onto a display screen at any location away from the screen center. (Auth.)

The Impact of Dissociator Cooling on the Beam Intensity and Velocity in the SpinLab ABS

Science.gov (United States)

Stancari, M.; Barion, L.; Bonomo, C.; Capiluppi, M.; Contalbrigo, M.; Ciullo, G.; Dalpiaz, P. F.; Giordano, F.; Lenisa, P.; Pappalardo, L.; Statera, M.; Wang, M.

2007-06-01

At the SpinLab laboratory (University of Ferrara, Italy), a three stage cooling system was installed along the dissociator tube of an atomic beam source (ABS). With this tool, it is possible to observe correlations between the measured temperatures and the atomic beam intensity. The existence of such correlations is suggested by the larger intensity of the RHIC ABS, the only other source with additional cooling stages. An increased intensity at lower cooling temperatures was observed in SpinLab, while no change in the beam's velocity distribution was observed.

Comparison of the effect of annular and solid electron beams on linear and nonlinear traveling wave tube

Directory of Open Access Journals (Sweden)

F. Sheykhe

Full Text Available The present paper, compares the effect of the annular and solid electron beam on the efficiency of linear and nonlinear TWTs. To do this, first we introduce four different geometric structure of the beam-helix. Then, we calculate the output power of each structure, in linear and nonlinear modes, at different frequencies using the numerical solution of the mathematical equations of the multi-frequency Eulerian model. Now, plot the output power in terms of distance for each structure at different frequencies and compare them. In a linear tube, the effect of annular beams on the output power is better than the solid beam, while this affects the frequency in nonlinear tubes. It is shown that in linear regime the power increase linearly with frequency but for nonlinear regimes is nonlinear. Keywords: Annular beam, Solid beam, Circuit power, Nonlinear, Traveling wave tube, Helix

Hybrid friction diffusion bonding of 316L stainless steel tube-to-tube sheet joints for coil-wound heat exchangers

Energy Technology Data Exchange (ETDEWEB)

Haneklaus, Nils; Cionea, Cristian; Reuven, Rony; Frazer, David; Hosemann, Peter; Peterson, Per F. [Dept of Nuclear Engineering, University of California, Berkeley (United States)

2016-11-15

Hybrid friction diffusion bonding (HFDB) is a solid-state bonding process first introduced by Helmholtz-Zentrum Geesthacht to join aluminum tube-to-tube sheet joints of Coil-wound heat exchangers (CWHE). This study describes how HFDB was successfully used to manufacture 316L test samples simulating tube-to-tube sheet joints of stainless steel CWHE for molten salt coolants as foreseen in several advanced nuclear- and thermal solar power plants. Engineering parameters of the test sample fabrication are presented and results from subsequent non-destructive vacuum decay leak testing and destructive tensile pull-out testing are discussed. The bonded areas of successfully fabricated samples as characterized by tube rupture during pull-out tensile testing, were further investigated using optical microscopy and scanning electron microscopy including electron backscatter diffraction.

Atomic carbon chains as spin-transmitters: An ab initio transport study

DEFF Research Database (Denmark)

Fürst, Joachim Alexander; Brandbyge, Mads; Jauho, Antti-Pekka

2010-01-01

An atomic carbon chain joining two graphene flakes was recently realized in a ground-breaking experiment by Jin et al. (Phys. Rev. Lett., 102 (2009) 205501). We present ab initio results for the electron transport properties of such chains and demonstrate complete spin-polarization of the transmi......An atomic carbon chain joining two graphene flakes was recently realized in a ground-breaking experiment by Jin et al. (Phys. Rev. Lett., 102 (2009) 205501). We present ab initio results for the electron transport properties of such chains and demonstrate complete spin...

Influence of tube spinning on formability of friction stir welded aluminum alloy tubes for hydroforming application

Energy Technology Data Exchange (ETDEWEB)

Wang, X.S. [State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin 150001 (China); Hu, Z.L., E-mail: zhilihuhit@163.com [State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin 150001 (China); Hubei Key Laboratory of Advanced Technology of Automobile Parts, Wuhan University of Technology, Wuhan 430070 (China); State Key Laboratory of Materials Processing and Die and Mould Technology, Huazhong University of Science and Technology (China); Yuan, S.J. [State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin 150001 (China); Hua, L. [Hubei Key Laboratory of Advanced Technology of Automobile Parts, Wuhan University of Technology, Wuhan 430070 (China)

2014-06-01

Due to economic and ecological reasons, the application of tailor-welded blanks of aluminum alloy has gained more and more attention in manufacturing lightweight structures for automotives and aircrafts. In the study, the research was aimed to highlight the influence of spinning on the formability of FSW tubes. The microstructural characteristics of the FSW tubes during spinning were studied by electron backscattered diffraction (EBSD) and transmission electron microscopy (TEM). The formability of the FSW tubes with different spinning reduction was assessed by hydraulic bulge test. It is found that the spinning process shows a grain refinement of the tube. The grains of the FSW tube decrease with increasing thickness reduction, and the effect of grain refinement is more obvious for the BM compared to that of the weld. The difference of grain size and precipitates between the weld and BM leads to an asymmetric W-type microhardness distribution after spinning. The higher thickness reduction of the tube, the more uniform distribution of grains and precipitates it shows, and consequently results in more significant increase of strength. As compared with the result of tensile test, the tube after spinning shows better formability when the stress state changes from uniaxial to biaxial stress state.

Structure impact on the thermal and electronic properties of bismuth telluride by ab-initio and molecular dynamics calculations

International Nuclear Information System (INIS)

Termentzidis, K; Pokropivny, A; Xiong, S-Y; Chumakov, Y; Volz, S; Woda, M; Cortona, P

2012-01-01

We use molecular dynamics and ab-initio methods to predict the thermal and electronic properties of new materials with high figures of merit. The simulated systems are bulk bismuth tellurides with antisite and vacancy defects. Optimizations of the materials under investigation are performed by the SIESTA code for subsequent calculations of force constants, electronic properties, and Seebeck coefficients. The prediction of the thermal conductivity is made by Non-Equilibrium Molecular Dynamics (NEMD) using the LAMMPS code. The thermal conductivity of bulk bismuth telluride with different stoichiometry and with a number of substitution defects is calculated. We have found that the thermal conductivity can be decreased by 60% by introducing vacancy defects. The calculated thermal conductivities for the different structures are compared with the available experimental and theoretical results.

Experimental otitis media with effusion induced by electron beam irradiation to pharyngeal orifice of auditory tube in guinea pig

International Nuclear Information System (INIS)

Kokubu, Michiyo; Amatsu, Mutsuo

1984-01-01

The purpose of the present study was to obtain a more natural tubal insufficiency than that obtained by the conventional methods to clarify the middle ear pathology associated with tubal dysfunction. For this purpose, the pharyngeal orifice of the auditory tube in the guinea pigs was irradiated with electron beam with a dose of 2,000 rad following the preliminary experiments to determine the appropriate dose. The guinea pigs with intact drum and normal Pryer reflex were used for the present experiment series. A specially devised apparatus was used for avoiding the dipersing beam. Histopathological changes of the middle ear and auditory tube were observed in a series of single specimen with H-E staining 1, 2, 3, 6, 12 months after irradiation. In this study, middle ear with effusion was used to clarify the dynamic process of the pathological changes between the auditory tube and the middle ear. In summary, the present study revealed that the electron beam irradiation to the pharyngeal orifice caused various grades of otitis media with effusion which could be classified into three groups. Of these groups 1) and 2), 3) were likely to be corresponding with so-called serous and purulent otitis media with effusion in human respectively. Infection due to the malfunction caused by the epithelial damage of the auditory tube was an important promoting factor to change the serous type effusion for the purulent type effusion. (J.P.N.)

Ab initio electronic properties of dual phosphorus monolayers in silicon

DEFF Research Database (Denmark)

Drumm, Daniel W.; Per, Manolo C.; Budi, Akin

2014-01-01

In the midst of the epitaxial circuitry revolution in silicon technology, we look ahead to the next paradigm shift: effective use of the third dimension - in particular, its combination with epitaxial technology. We perform ab initio calculations of atomically thin epitaxial bilayers in silicon...

'Ab initio' structure solution from electron diffraction data obtained by a combination of automated diffraction tomography and precession technique

International Nuclear Information System (INIS)

Mugnaioli, E.; Gorelik, T.; Kolb, U.

2009-01-01

Using a combination of our recently developed automated diffraction tomography (ADT) module with precession electron technique (PED), quasi-kinematical 3D diffraction data sets of an inorganic salt (BaSO 4 ) were collected. The lattice cell parameters and their orientation within the data sets were found automatically. The extracted intensities were used for 'ab initio' structure analysis by direct methods. The data set covered almost the complete set of possible symmetrically equivalent reflections for an orthorhombic structure. The structure solution in one step delivered all heavy (Ba, S) as well as light atoms (O). Results of the structure solution using direct methods, charge flipping and maximum entropy algorithms as well as structure refinement for three different 3D electron diffraction data sets were presented.

Structural, magnetic and electronic properties of FexCoyIrz (x + y + z = 5, 6) clusters: an ab initio study

KAUST Repository

Devi, Assa Aravindh Sasikala

2014-05-01

Investigations on freestanding binary and ternary clusters of Fe (x) Co (y) Ir (z) (x + y + z = 5, 6) are carried out using ab initio density functional theory techniques. The geometry, chemical order, binding energy, magnetic moment and electronic structure of the clusters are analyzed for the entire range of composition. Composition dependent structural transition is observed in the five atom clusters, while octahedral geometry prevailed in clusters with six atoms. Both the clusters show increment in binding energy with the increase in number of heterogeneous bonds. Analysis based on the chemical order parameter indicates that clusters favor mixing rather than segregation. The clusters exhibit ferromagnetic ordering and the inter-dependence of optimal cluster geometry to the magnetic moments and electronic structure is observed.

Influence of connection tubing in modern size exclusion chromatography and its impact on the characterization of mAbs.

Science.gov (United States)

Fekete, Szabolcs; Guillarme, Davy

2018-02-05

The goal of the study was to evaluate the impact of connection tubing in modern size exclusion chromatography (SEC), since it may strongly impact the apparent column efficiency, as the compounds are not retained in SEC. For this purpose, a reference SEC column of 150×4.6mm, 1.8μm was considered, and various proteins were tested as model compounds. Different tube geometries (lengths and internal diameters) and materials (stainless steel and PEEK) were evaluated in a systematic way. Large proteins always showed larger tube dispersion vs. small molecules, especially when the residence time in the tube was long (at low flow rate). This confirms the need to drastically reduce the tube volume (using the shortest and narrowest connector tubing) to attain the full benefits of UHPSEC columns. In addition, PEEK tubing were found to be more appropriate than stainless steel tubing, since adsorption of proteins was less pronounced, and higher plate count can be obtained. Finally, after a careful system optimization, up to 40% increase of apparent column efficiency can be achieved compared to a regular UHPLC system, when using a 150×4.6mm UHPSEC columns packed with sub-3μm particles. Copyright © 2017 Elsevier B.V. All rights reserved.

Perspective: Ab initio force field methods derived from quantum mechanics

Science.gov (United States)

Xu, Peng; Guidez, Emilie B.; Bertoni, Colleen; Gordon, Mark S.

2018-03-01

It is often desirable to accurately and efficiently model the behavior of large molecular systems in the condensed phase (thousands to tens of thousands of atoms) over long time scales (from nanoseconds to milliseconds). In these cases, ab initio methods are difficult due to the increasing computational cost with the number of electrons. A more computationally attractive alternative is to perform the simulations at the atomic level using a parameterized function to model the electronic energy. Many empirical force fields have been developed for this purpose. However, the functions that are used to model interatomic and intermolecular interactions contain many fitted parameters obtained from selected model systems, and such classical force fields cannot properly simulate important electronic effects. Furthermore, while such force fields are computationally affordable, they are not reliable when applied to systems that differ significantly from those used in their parameterization. They also cannot provide the information necessary to analyze the interactions that occur in the system, making the systematic improvement of the functional forms that are used difficult. Ab initio force field methods aim to combine the merits of both types of methods. The ideal ab initio force fields are built on first principles and require no fitted parameters. Ab initio force field methods surveyed in this perspective are based on fragmentation approaches and intermolecular perturbation theory. This perspective summarizes their theoretical foundation, key components in their formulation, and discusses key aspects of these methods such as accuracy and formal computational cost. The ab initio force fields considered here were developed for different targets, and this perspective also aims to provide a balanced presentation of their strengths and shortcomings. Finally, this perspective suggests some future directions for this actively developing area.

TU-AB-BRC-07: Efficiency of An IAEA Phase-Space Source for a Low Energy X-Ray Tube Using Egs++

Energy Technology Data Exchange (ETDEWEB)

Watson, PGF; Renaud, MA; Seuntjens, J [McGill University, Montreal, Quebec (Canada)

2016-06-15

Purpose: To extend the capability of the EGSnrc C++ class library (egs++) to write and read IAEA phase-space files as a particle source, and to assess the relative efficiency gain in dose calculation using an IAEA phase-space source for modelling a miniature low energy x-ray source. Methods: We created a new ausgab object to score particles exiting a user-defined geometry and write them to an IAEA phase-space file. A new particle source was created to read from IAEA phase-space data. With these tools, a phase-space file was generated for particles exiting a miniature 50 kVp x-ray tube (The INTRABEAM System, Carl Zeiss). The phase-space source was validated by comparing calculated PDDs with a full electron source simulation of the INTRABEAM. The dose calculation efficiency gain of the phase-space source was determined relative to the full simulation. The efficiency gain as a function of i) depth in water, and ii) job parallelization was investigated. Results: The phase-space and electron source PDDs were found to agree to 0.5% RMS, comparable to statistical uncertainties. The use of a phase-space source for the INTRABEAM led to a relative efficiency gain of greater than 20 over the full electron source simulation, with an increase of up to a factor of 196. The efficiency gain was found to decrease with depth in water, due to the influence of scattering. Job parallelization (across 2 to 256 cores) was not found to have any detrimental effect on efficiency gain. Conclusion: A set of tools has been developed for writing and reading IAEA phase-space files, which can be used with any egs++ user code. For simulation of a low energy x-ray tube, the use of a phase-space source was found to increase the relative dose calculation efficiency by factor of up to 196. The authors acknowledge partial support by the CREATE Medical Physics Research Training Network grant of the Natural Sciences and Engineering Research Council (Grant No. 432290).

Mechanical and magneto-opto-electronic investigation of transition metal based fluoro-perovskites: An ab-initio DFT study

Science.gov (United States)

Erum, Nazia; Azhar Iqbal, Muhammad

2017-09-01

Detailed ab-initio calculations are performed to investigate structural, elastic, mechanical, magneto-electronic and optical properties of the KXF3 (X = V, Fe, Co, Ni) fluoro-perovskites using Full Potential Linearized Augmented Plane Wave (FP-LAPW) method within the framework of density functional theory (DFT). The calculated structural parameters by DFT and analytical methods are found consistent with the experimental results. From the elastic and mechanical properties, it can be inferred that these compounds are elastically stable and anisotropic while KCoF3 is harder than rest of the compounds. Furthermore, thermal behavior of these compounds is analyzed by calculating Debye temperature (θD). The calculated spin dependent magneto-electronic properties in these compounds reveal that exchange splitting is dominated by N-3d orbital. The stable magnetic phase optimizations verify the experimental observations at low temperature. Type of chemical bonding is analyzed with the help of variations in electron density difference distribution that is induced due to changes of the second cation. The linear optical properties are also discussed in terms of optical spectra. The present methodology represents an influential approach to calculate the whole set of mechanical and magneto-opto-electronic parameters, which would support to understand various physical phenomena and empower device engineers for implementing these materials in spintronic applications.

Some implications of the Hartree product treatment of the quantum nuclei in the ab initio nuclear–electronic orbital methodology

Energy Technology Data Exchange (ETDEWEB)

Gharabaghi, Masumeh [Faculty of Chemical and Petroleum Sciences, Shahid Beheshti University, G. C., Evin, Tehran, 19839, P.O. Box 19395-4716 (Iran, Islamic Republic of); Shahbazian, Shant, E-mail: chemist_shant@yahoo.com [Department of Physics, Shahid Beheshti University, G. C., Evin, Tehran, 19839, P.O. Box 19395-4716 (Iran, Islamic Republic of)

2016-12-09

In this letter the conceptual and computational implications of the Hartree product type nuclear wavefunction introduced recently within the context of the ab initio non-Born–Oppenheimer Nuclear–electronic orbital (NEO) methodology are considered. It is demonstrated that this wavefunction may imply a pseudo-adiabatic separation of the nuclei and electrons and each nucleus is conceived as a quantum oscillator while a non-Coulombic effective Hamiltonian is deduced for electrons. Using the variational principle this Hamiltonian is employed to derive a modified set of single-component Hartree–Fock equations which are equivalent to the multi-component version derived previously within the context of the NEO and, easy to be implemented computationally. - Highlights: • The Hartree product wavefunction is used for the quantum nuclei of a molecule. • With this wavefunction quantum nuclei may be conceived as quantum oscillators. • Using variational integral, non-Coulomb effective electronic Hamiltonian was derived. • A set of modified Hartree–Fock equations were derived from this Hamiltonian. • The derived equations are equivalent to the multi-component Hartree–Fock equations.

Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states

International Nuclear Information System (INIS)

Closser, Kristina D.; Head-Gordon, Martin; Gessner, Oliver

2014-01-01

The dynamics resulting from electronic excitations of helium clusters were explored using ab initio molecular dynamics. The simulations were performed with configuration interaction singles and adiabatic classical dynamics coupled to a state-following algorithm. 100 different configurations of He 7 were excited into the 2s and 2p manifold for a total of 2800 trajectories. While the most common outcome (90%) was complete fragmentation to 6 ground state atoms and 1 excited state atom, 3% of trajectories yielded bound, He 2 * , and <0.5% yielded an excited helium trimer. The nature of the dynamics, kinetic energy release, and connections to experiments are discussed

Electronic properties of carbon nanotubes with polygonized cross sections

International Nuclear Information System (INIS)

Charlier, J.; Lambin, P.; Ebbesen, T.

1996-01-01

The electronic properties of carbon nanotubes having polygonized cross sections instead of purely circular ones, such as recently observed using transmission electron microscopy, are investigated with plane-wave ab initio pseudopotential local-density-functional calculations and simple tight-binding models. Strong σ * -π * hybridization effects occur in zigzag nanotubes due to the high curvature located near the edges of the polygonal cross-section prism. These effects, combined with a lowering of symmetry, dramatically affect the electronic properties of the nanotubes. It is found that modified low-lying conduction-band states are introduced either into the bandgap of insulating nanotubes, or below the degenerate states that form the top of the valence band of metallic nanotubes, leading the corresponding nanostructures to be metals, semimetals, or at least very-small-gap semiconductors. The degree of the polygon representing the cross section of the tube, and the sharpness of the edge angles, are found to be major factors in the hybridization effect, and consequently govern the electronic behavior at the Fermi level. copyright 1996 The American Physical Society

Static structure, microscopic dynamics and electronic properties of the liquid Bi–Li alloy. An ab initio molecular dynamics study

International Nuclear Information System (INIS)

Souto, J; Alemany, M M G; Gallego, L J; González, L E; González, D J

2013-01-01

We report an ab initio molecular dynamics study of the static, dynamic and electronic properties of the liquid Bi x Li 1−x alloy, which is a complex binary system with a marked tendency to heterocoordination. The calculated total static structure factors are in good agreement with the available experimental data. The partial dynamic structure factors exhibit side peaks indicative of propagating density fluctuations, and for some concentrations we have found a density fluctuation mode with phase velocity greater than the hydrodynamic sound velocity. We have also evaluated other dynamical properties such as the diffusion coefficients, the shear viscosity and the adiabatic sound velocity. The electronic density of states show that the liquid Bi x Li 1−x alloy has a metallic character, although with strong deviations from the free-electron parabolic curve. The results reported improve the understanding of binary liquid alloys with both fast and slow propagating collective modes. (paper)

Labelling of MoAb with 153SmH1ETA: Preliminary results

International Nuclear Information System (INIS)

Ferro-Flores, G.; De, F.; Ramirez, M.; Pedraza-Lopez, M.; Tendilla, J.I.; Melendez-Alafort, L.; Murphy, C.A.

2001-01-01

A method to label MoAb with Sm-153 using 1,5,9,13-tetraazacyclohexadecane N,N',N'',N''' tetraacetic acid (H 4 ETA) as a bifunctional chelator was developed. H 4 ETA and SmH 1 ETA were synthesized in our laboratory and characterized by IR spectroscopy, TGA (thermogravimetric analysis), SEM (Scattering Electronic Microscopy), EDAX (Elemental Dispersion Analysis by X-rays) and EPR (Electron Paramagnetic Resonance) at 6 K. The 153 SmH 1 ETAMoAb was prepared by a simple incubation of the MoAb ior cea1, and the 153 SmH 1 ETA complex at neutral pH and at room temperature for 24 h. The specific activity of the labelled antibody was 111 MBq/mg (3 mCi/mg). Sm-153(III) is commercially available with specific activities up to 318.2 GBq/mg. Therefore, under the conditions described above 153 SmH 1 ETA labelled MoAb could be obtained with specific activity up to 1.14 GBq/mg (30.7 mCi/mg). (author)

Electronic and magnetic properties of magnetoelectric compound Ca2CoSi2O7: An ab initio study

Science.gov (United States)

Chakraborty, Jayita

2018-05-01

The detailed first principle density functional theory calculations are carried out to investigate the electronic and magnetic properties of magnetoelectric compound Ca2CoSi2O7. The magnetic properties of this system are analyzed by calculating various hopping integrals as well as exchange interactions and deriving the relevant spin Hamiltonian. The dominant exchange path is visualized with Wannier functions plotting. Only intra planer nearest neighbor exchange interaction is strong in this system. The magnetocrystalline anisotropy is calculated for this system, and the results of the calculation reveal that the spin quantization axis lies in the ab plane.

Performance of the hybrid photomultiplier tube (HPMT)

Energy Technology Data Exchange (ETDEWEB)

Schomaker, R.J. [B.V. Delft Electronische Producten, Roden (Netherlands)

1995-12-31

The HPMT, which may be an alternative for PhotoMultiplier Tubes (PMT`s) in many applications, is a vacuum tube in which the latest technologies of photocathodes and photodiodes are combined. Photo-electrons are accelerated and bombarding a reversely biased PIN diode, where they create many electron-hole-pairs. The resulting charge pulse can be amplified and further processed. The HPMT shows many superior characteristics compared to regular PMT`s, because it does not suffer the statistical fluctuations common for electron multiplication processes. An energy resolution of up to 14 photo-electrons will be presented, together with striking figures for dynamic range and timing behavior.

Ab Initio Electronic Structure Calculation of [4Fe-3S] Cluster of Hydrogenase as Dihydrogen Dissociation/Production Catalyst

Science.gov (United States)

Kim, Jaehyun; Kang, Jiyoung; Nishigami, Hiroshi; Kino, Hiori; Tateno, Masaru

2018-03-01

Hydrogenases catalyze both the dissociation and production of dihydrogen (H2). Most hydrogenases are inactivated rapidly and reactivated slowly (in vitro), in the presence of dioxygen (O2) and H2, respectively. However, membrane-bound [NiFe] hydrogenases (MBHs) sustain their activity even together with O2, which is termed "O2 tolerance". In previous experimental analyses, an MBH was shown to include a hydroxyl ion (OH-) bound to an Fe of the super-oxidized [4Fe-3S]5+ cluster in the proximity of the [NiFe] catalytic cluster. In this study, the functional role of the OH- in the O2 tolerance was investigated by ab initio electronic structure calculation of the [4Fe-3S] proximal cluster. The analysis revealed that the OH- significantly altered the electronic structure, thereby inducing the delocalization of the lowest unoccupied molecular orbital (LUMO) toward the [NiFe] catalytic cluster, which may intermediate the electron transfer between the catalytic and proximal clusters. This can promote the O2-tolerant catalytic cycle in the hydrogenase reaction.

Framing-camera tube developed for sub-100-ps range

International Nuclear Information System (INIS)

Anon.

1978-01-01

A new framing-camera tube, developed by Electronics Engineering, is capable of recording two-dimensional image frames with high spatial resolution in the sub-100-ps range. Framing is performed by streaking a two-dimensional electron image across narrow slits; the resulting electron-line images from the slits are restored into a framed image by a restorer deflector operating synchronously with the dissector deflector. We have demonstrated its performance in a prototype tube by recording 125-ps-duration framed images of 2.5-mm patterns. The limitation in the framing speed is in the external electronic drivers for the deflectors and not in the tube design characteristics. Shorter frame durations (below 100 ps) can be obtained by use of faster deflection drivers

DETECTION OF VORTEX TUBES IN SOLAR GRANULATION FROM OBSERVATIONS WITH SUNRISE

International Nuclear Information System (INIS)

Steiner, O.; Franz, M.; Bello Gonzalez, N.; Nutto, Ch.; Rezaei, R.; Schmidt, W.; Martinez Pillet, V.; Bonet Navarro, J. A.; Del Toro Iniesta, J. C.; Domingo, V.; Solanki, S. K.; Barthol, P.; Gandorfer, A.; Knoelker, M.

2010-01-01

We have investigated a time series of continuum intensity maps and corresponding Dopplergrams of granulation in a very quiet solar region at the disk center, recorded with the Imaging Magnetograph eXperiment (IMaX) on board the balloon-borne solar observatory SUNRISE. We find that granules frequently show substructure in the form of lanes composed of a leading bright rim and a trailing dark edge, which move together from the boundary of a granule into the granule itself. We find strikingly similar events in synthesized intensity maps from an ab initio numerical simulation of solar surface convection. From cross sections through the computational domain of the simulation, we conclude that these granular lanes are the visible signature of (horizontally oriented) vortex tubes. The characteristic optical appearance of vortex tubes at the solar surface is explained. We propose that the observed vortex tubes may represent only the large-scale end of a hierarchy of vortex tubes existing near the solar surface.

Ab initio electronic structure calculations for Mn linear chains deposited on CuN/Cu(001) surfaces

International Nuclear Information System (INIS)

Barral, Maria Andrea; Weht, Ruben; Lozano, Gustavo; Maria Llois, Ana

2007-01-01

In a recent experiment, scanning tunneling microscopy has been used to obtain a direct probe of the magnetic interaction in linear manganese chains arranged by atomic manipulation on thin insulating copper nitride islands grown on Cu(001). The local spin excitation spectra of these chains have been measured with inelastic electron tunneling spectroscopy. Analyzing the spectroscopic results with a Heisenberg Hamiltonian the interatomic coupling strength within the chains has been obtained. It has been found that the coupling strength depends on the deposition sites of the Mn atoms on the islands. In this contribution, we perform ab initio calculations for different arrangements of infinite Mn chains on CuN in order to understand the influence of the environment on the value of the magnetic interactions

High efficiency inductive output tubes with intense annular electron beams

Science.gov (United States)

Appanam Karakkad, J.; Matthew, D.; Ray, R.; Beaudoin, B. L.; Narayan, A.; Nusinovich, G. S.; Ting, A.; Antonsen, T. M.

2017-10-01

For mobile ionospheric heaters, it is necessary to develop highly efficient RF sources capable of delivering radiation in the frequency range from 3 to 10 MHz with an average power at a megawatt level. A promising source, which is capable of offering these parameters, is a grid-less version of the inductive output tube (IOT), also known as a klystrode. In this paper, studies analyzing the efficiency of grid-less IOTs are described. The basic trade-offs needed to reach high efficiency are investigated. In particular, the trade-off between the peak current and the duration of the current micro-pulse is analyzed. A particle in the cell code is used to self-consistently calculate the distribution in axial and transverse momentum and in total electron energy from the cathode to the collector. The efficiency of IOTs with collectors of various configurations is examined. It is shown that the efficiency of IOTs can be in the 90% range even without using depressed collectors.

Structures and Electronic Properties of Cu{sub 3}O{sub n} (n =1-6) Clusters using ab initio Monte Carlo Simulations

Energy Technology Data Exchange (ETDEWEB)

Bae, Gyun-Tack [Chungbuk National University, Cheongju (Korea, Republic of)

2016-05-15

We studied the structures and electronic properties of copper oxide clusters, Cu{sub 3}O{sub n} (n =1-6), using ab initio Monte Carlo simulations and density functional theory calculations. All lowest energy structures of neutral and charged Cu{sub 3}O{sub n} clusters with n =1-6 are optimized with the B3LYP functional and LANL2DZ basis set. We found that the lowest energy structures of neutral and charged Cu{sub 3}O{sub n} (n =1-6) clusters are planar or near-planar. Selected electronic properties including atomization energies, ionization energies, electron affinities, second difference in energies, HOMO - LUMO gaps, and Bader charges are calculated and examined for each n. We concluded that the Cu{sub 3}O{sub 3} cluster is the first ring structure and the most stable structure.

Ab initio calculation of scattering length and cross sections at very low energies for electron-helium scattering

International Nuclear Information System (INIS)

Saha, H.P.

1993-01-01

The multiconfiguration Hartree-Fock method for continuum wave functions has been used to calculate the scattering length and phase shifts over extremely low energies ranging from 0 to 1 eV very accurately for electron-helium scattering. The scattering length is calculated very accurately with wave functions computed exactly at zero energy, resulting in an upper bound of 1.1784. The electron correlation and polarization of the target by the scattering electron, which are very important in these calculations, have been taken into account in an accurate ab initio manner through the configuration-interaction procedure by optimizing both bound and continuum orbitals simultaneously at each kinetic energy of the scattered electron. Detailed results for scattering length, differential, total, and momentum-transfer cross sections obtained from the phase shifts are presented. The present scattering length is found to be in excellent agreement with the experimental result of Andrick and Bitsch [J. Phys. B 8, 402 (1975)] and the theoretical result of O'Malley, Burke, and Berrington [J. Phys. B 12, 953 (1979)]. There is excellent agreement between the present total cross sections and the corresponding experimental measurements of Buckman and Lohmann [J. Phys. B 19, 2547 (1986)]. The present momentum-transfer cross sections also show remarkable agreement with the experimental results of Crompton, Elford, and Robertson [Aust. J. Phys. 23, 667 (1970)

AB INITIO calculations of magneto-optical effects

Czech Academy of Sciences Publication Activity Database

Kuneš, Jan; Oppeneer, P. M.

2002-01-01

Roč. 2, - (2002), s. 141-146 ISSN 1346-7948 R&D Projects: GA AV ČR IAA1010214 Institutional research plan: CEZ:AV0Z1010914 Keywords : electronic structure * ab initio calculation * polar magneto-optical Kerr effect * transitiom metal * uranium intermetallics * CrO 2 Subject RIV: BM - Solid Matter Physics ; Magnetism

Ab initio study of alanine polypeptide chain twisting

DEFF Research Database (Denmark)

Solov'yov, Ilia; Yakubovich, Alexander V.; Solov'yov, Andrey V.

2006-01-01

chains. These particular degrees of freedom are essential for the characterization of the proteins folding process. Calculations have been carried out within the ab initio theoretical framework based on the density functional theory and accounting for all the electrons in the system. We have determined...

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids

Science.gov (United States)

Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D.; Benali, Anouar; Chandler Bennett, M.; Berrill, Mark A.; Blunt, Nick S.; Josué Landinez Borda, Edgar; Casula, Michele; Ceperley, David M.; Chiesa, Simone; Clark, Bryan K.; Clay, Raymond C., III; Delaney, Kris T.; Dewing, Mark; Esler, Kenneth P.; Hao, Hongxia; Heinonen, Olle; Kent, Paul R. C.; Krogel, Jaron T.; Kylänpää, Ilkka; Li, Ying Wai; Lopez, M. Graham; Luo, Ye; Malone, Fionn D.; Martin, Richard M.; Mathuriya, Amrita; McMinis, Jeremy; Melton, Cody A.; Mitas, Lubos; Morales, Miguel A.; Neuscamman, Eric; Parker, William D.; Pineda Flores, Sergio D.; Romero, Nichols A.; Rubenstein, Brenda M.; Shea, Jacqueline A. R.; Shin, Hyeondeok; Shulenburger, Luke; Tillack, Andreas F.; Townsend, Joshua P.; Tubman, Norm M.; Van Der Goetz, Brett; Vincent, Jordan E.; ChangMo Yang, D.; Yang, Yubo; Zhang, Shuai; Zhao, Luning

2018-05-01

QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater–Jastrow type trial wavefunctions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary-field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit and graphical processing unit systems. We detail the program’s capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://qmcpack.org.

Molecular structure determination of cyclooctane by Ab Initio and electron diffraction methods in the gas phase; Determinacao da estrutura molecular do ciclooctano por metodos Ab Initio e difracao de eletrons na fase gasosa

Energy Technology Data Exchange (ETDEWEB)

Almeida, Wagner B. de [Minas Gerais Univ., Belo Horizonte, MG (Brazil). Dept. de Quimica

2000-10-01

The determination of the molecular structure of molecules is of fundamental importance in chemistry. X-rays and electron diffraction methods constitute in important tools for the elucidation of the molecular structure of systems in the solid state and gas phase, respectively. The use of quantum mechanical molecular orbital ab initio methods offer an alternative for conformational analysis studies. Comparison between theoretical results and those obtained experimentally in the gas phase can make a significant contribution for an unambiguous determination of the geometrical parameters. In this article the determination for an unambiguous determination of the geometrical parameters. In this article the determination of the molecular structure of the cyclooctane molecule by electron diffraction in the gas phase an initio calculations will be addressed, providing an example of a comparative analysis of theoretical and experimental predictions. (author)

Electron Emission And Beam Generation Using Ferroelectric Cathodes (electron Beam Generation, Lead Lanthanum Zicronate Titanate, High Power Traveling Wave Tube Amplfier)

CERN Document Server

Flechtner, D D

1999-01-01

In 1989, researchers at CERN published the discovery of significant electron emission (1– 100 A/cm2) from Lead- Lanthanum-Zirconate-Titanate (PLZT). The publication of these results led to international interest in ferroelectric cathodes studies for use in pulsed power devices. At Cornell University in 1991, experiments with Lead-Zirconate-Titanate (PZT) compositions were begun to study the feasibility of using this ferroelectric material as a cathode in the electron gun section of High Power Traveling Wave Tube Amplifier Experiments. Current-voltage characteristics were documented for diode voltages ranging from 50– 500,000 V with anode cathode gaps of.5– 6 cm. A linear current-voltage relation was found for voltages less than 50 kV. For diode voltages ≥ 200 kV, a typical Child-Langmuir V3/2 dependence was observed...

Failure analysis of the boiler water-wall tube

OpenAIRE

S.W. Liu; W.Z. Wang; C.J. Liu

2017-01-01

Failure analysis of the boiler water-wall tube is presented in this work. In order to examine the causes of failure, various techniques including visual inspection, chemical analysis, optical microscopy, scanning electron microscopy and energy dispersive spectroscopy were carried out. Tube wall thickness measurements were performed on the ruptured tube. The fire-facing side of the tube was observed to have experienced significant wall thinning. The composition of the matrix material of the tu...

Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2(-).

Science.gov (United States)

Gendron, Frédéric; Pritchard, Benjamin; Bolvin, Hélène; Autschbach, Jochen

2015-12-14

The electron densities associated with the Ln 4f shell, and spin and orbital magnetizations ('magnetic moment densities'), are investigated for the Ln(COT)2(-) series. The densities are obtained from ab-initio calculations including spin-orbit coupling. For Ln = Ce, Pr the magnetizations are also derived from crystal field models and shown to agree with the ab-initio results. Analysis of magnetizations from ab-initio calculations may be useful in assisting research on single molecule magnets.

Comparison between s - and d -electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methods

KAUST Repository

Odell, Anders

2011-10-03

The influence of the electrode\\'s Fermi surface on the transport properties of a photoswitching molecule is investigated with state-of-the-art ab initio transport methods. We report results for the conducting properties of the two forms of dithienylethene attached either to Ag or to nonmagnetic Ni leads. The I-V curves of the Ag/dithienylethene/Ag device are found to be very similar to those reported previously for Au. In contrast, when Ni is used as the electrode material the zero-bias transmission coefficient is profoundly different as a result of the role played by the Ni d bands in the bonding between the molecule and the electrodes. Intriguingly, despite these differences the overall conducting properties depend little on the electrode material. We thus conclude that electron transport in dithienylethene is, for the cases studied, mainly governed by the intrinsic electronic structure of the molecule. © 2011 American Physical Society.

photomultiplier tubes

CERN Multimedia

photomultiplier tubes. A device to convert light into an electric signal (the name is often abbreviated to PM). Photomultipliers are used in all detectors based on scintillating material (i.e. based on large numbers of fibres which produce scintillation light at the passage of a charged particle). A photomultiplier consists of 3 main parts: firstly, a photocathode where photons are converted into electrons by the photoelectric effect; secondly, a multiplier chain consisting of a serie of dynodes which multiply the number of electron; finally, an anode, which collects the resulting current.

photomultiplier tube

CERN Multimedia

photomultiplier tubes. A device to convert light into an electric signal (the name is often abbreviated to PM). Photomultipliers are used in all detectors based on scintillating material (i.e. based on large numbers of fibres which produce scintillation light at the passage of a charged particle). A photomultiplier consists of 3 main parts: firstly, a photocathode where photons are converted into electrons by the photoelectric effect; secondly, a multiplier chain consisting of a serie of dynodes which multiply the number of electron; finally, an anode, which collects the resulting current.

Manipulation and functionalization of nano-tubes: application to boron nitride nano-tubes

International Nuclear Information System (INIS)

Maguer, A.

2007-01-01

This PhD work is divided into two parts dealing with boron nitride (BNNT) and carbon nano-tubes. The first part is about synthesis, purification and chemical functionalization of BNNT. Single-walled BNNT are synthesized by LASER ablation of a hBN target. Improving the synthesis parameters first allowed us to limit the byproducts (hBN, boric acid). A specific purification process was then developed in order to enrich the samples in nano-tubes. Purified samples were then used to develop two new chemical functionalization methods. They both involve chemical molecules that present a high affinity towards the BN network. The use of long chain-substituted quinuclidines and borazines actually allowed the solubilization of BNNT in organic media. Purification and functionalization were developed for single-walled BNNT and were successfully applied to multi-walled BNNT. Sensibility of boron to thermic neutrons finally gave birth to a study about covalent functionalization possibilities of the network. The second part of the PhD work deals with separation of carbon nano-tubes depending on their properties. Microwave irradiation of carbon nano-tubes first allowed the enrichment of initially polydisperse samples in large diameter nano-tubes. A second strategy involving selective interaction between one type of tubes and fullerene micelles was finally envisaged to selectively solubilize carbon nano-tubes with specific electronic properties. (author) [fr

Superfluid 3He A-B surface tension

International Nuclear Information System (INIS)

Bartkowiak, M.; Haley, R.P.; Fisher, S.N.; Guenault, A.M.; Pickett, G.R.; Skyba, P.

2003-01-01

We have made two different measurements of interfacial energies below 300 μK, at zero pressure and in magnetic fields up to 400 mT. A variable magnetic field profile allows us to stabilize and precisely manipulate the position of the A-B interface. First, we can derive the difference in wall wetting energies from the behaviour of the phase boundary as it enters and exits a stack of glass capillary tubes. Secondly, we can measure the surface tension from the level of over- or under-magnetization needed to force the interface through an aperture. These are the first surface energy measurements in high magnetic fields in the zero-temperature limit. Our results are in surprising agreement with earlier measurements at high pressure close to T c

Ab initio investigation of superconductivity in orthorhombic MgPtSi

Energy Technology Data Exchange (ETDEWEB)

Tütüncü, H.M., E-mail: tutuncu@sakarya.edu.tr [Sakarya Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümü, 54187, Adapazarı (Turkey); Sakarya Üniversitesi, BIMAYAM Biyomedikal, Manyetik ve Yarıiletken Malzemeler Araştırma Merkezi, 54187, Adapazarı (Turkey); Ertuǧrul Karaca [Sakarya Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümü, 54187, Adapazarı (Turkey); Srivastava, G.P. [School of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL (United Kingdom)

2016-07-15

We have performed an ab initio study of electronic, vibrational and superconducting properties of the orthorhombic MgPtSi by employing the density functional theory, a linear-response formalism, and the plane-wave pseudopotential method. Our electronic results suggest that the density of states at the Fermi level is primarily contributed by Pt 5d and Si 3p states with much smaller contribution from Mg electronic states. Phonon anomalies have been found for all three acoustic branches. Due to these phonon anomalies, the acoustic branches make large contributions to the average electron-phonon coupling parameter. From the Eliashberg spectral function, the value of average electron-phonon coupling parameter is found to 0.707. Using this value, the superconducting critical temperature is obtained to be 2.4 K, in excellent accordance with its experimental value of 2.5 K. - Highlights: • The electronic structure of MgPtSi is studied using ab initio pseudopotential method. • Phonons and electron–phonon interaction in MgPtSi are studied using a linear response theory. • The acoustic phonon modes couple more strongly with electrons. • The value of λ is found to be 0.707 which shows that MgPtSi is a conventional honon-mediated superconductor. • The calculated T{sub c} of 2.4 K is in excellent accordance with its experimental value of 2.5 K.

Ab initio calculations of the electron spectrum and density of states of TlFeS{sub 2} and TlFeSe{sub 2} crystals

Energy Technology Data Exchange (ETDEWEB)

Ismayilova, N. A., E-mail: ismayilova-narmin-84@mail.ru; Orudjev, H. S.; Jabarov, S. H. [Azerbaijan National Academy of Sciences, Institute of Physics (Azerbaijan)

2017-04-15

The results of ab initio calculations of the electron spectrum of TlFeS{sub 2} and TlFeSe{sub 2} crystals in the antiferromagnetic phase are reported. Calculations are carried out in the context of the density functional theory. The origin of the bands of s, p, and d electron states of Tl, Fe, S, and Se atoms is studied. It is established that, in the antiferromagnetic phase, the crystals possess semiconductor properties. The band gaps are found to be 0.05 and 0.34 eV for TlFeS{sub 2} and TlFeSe{sub 2} crystals, respectively.

Performances of Dose Measurement of Commercial Electronic Dosimeters using Geiger Muller Tube and PIN Diode

Energy Technology Data Exchange (ETDEWEB)

Yoo, Hyunjun; Kim, Chankyu; Kim, Yewon; Kim, Giyoon; Cho, Gyuseong [Korea Advanced Institute of Science and Technology, Daejeon (Korea, Republic of)

2014-05-15

There are two categories in personal dosimeters, one is passive type dosimeter such as TLD (thermoluminescence dosimeter) and the other is active type dosimeter such as electronic dosimeter can show radiation dose immediately while TLD needs long time to readout its data by heating process. For improving the reliability of measuring dose for any energy of radiations, electronic dosimeter uses energy filter by metal packaging its detector using aluminum or copper, but measured dose of electronic dosimeter with energy filter cannot be completely compensated in wide radiation energy region. So, in this paper, we confirmed the accuracy of dose measurement of two types of commercial EPDs using Geiger Muller tube and PIN diode with CsI(Tl) scintillator in three different energy of radiation field. The experiment results for Cs-137 was almost similar with calculation value in the results of both electronic dosimeters, but, the other experiment values with Na-22 and Co-60 had higher error comparing with Cs-137. These results were caused by optimization of their energy filters. The optimization was depending on its thickness of energy filter. So, the electronic dosimeters have to optimizing the energy filter for increasing the accuracy of dose measurement or the electronic dosimeter using PIN diode with CsI(Tl) scintillator uses the multi-channel discriminator for using its energy information.

Multi-pulsed intense electron beam emission from velvet, carbon fibers, carbon nano-tubes and dispenser cathodes

International Nuclear Information System (INIS)

Xia Liansheng; Yang Anmin; Chen Yi; Zhang Huang; Liu Xingguang; Li Jin; Jiang Xiaoguo; Zhang Kaizhi; Shi Jinshui; Deng Jianjun; Zhang Linwen

2010-01-01

The experimental results of studies of four kinds of cathode emitting intense electron beams are demonstrated under multi-pulsed mode based on an experimental setup including two multi-pulse high voltage sources. The tested cathodes include velvet, carbon fibers, carbon nano-tubes (CNTs) and dispenser cathodes. The results indicate that all four are able to emit multi-pulsed beams. For velvet, carbon fiber and CNTs, the electron induced cathode plasma emission may be the main process and this means that there are differences in beam parameters from pulse to pulse. For dispenser cathodes tested in the experiment, although there is a little difference from pulse to pulse for some reason, thermal-electric field emission may be the main process. (authors)

Resonant Circuits and Introduction to Vacuum Tubes, Industrial Electronics 2: 9325.03. Course Outline.

Science.gov (United States)

Dade County Public Schools, Miami, FL.

The 135 clock-hour course for the 11th year consists of outlines for blocks of instruction on series resonant circuits, parallel resonant circuits, transformer theory and application, vacuum tube fundamentals, diode vacuum tubes, triode tube construction and parameters, vacuum tube tetrodes and pentodes, beam-power and multisection tubes, and…

Physical and Mechanical Characteristics of Kevlar Fiber-Reinforced PC/ABS Composites

Directory of Open Access Journals (Sweden)

Kuljira Sujirote

2012-01-01

Full Text Available In this research, the composites between polycarbonate (PC and acrylonitrile-butadiene-styrene (ABS alloy and Kevlar fiber were prepared. The flexural and tensile properties of PC/ABS alloy and its composites were determined using a universal testing machine. The synergistic behavior of flexural modulus was observed for all regions of PC contents, while the synergism of flexural strength and tensile strength were found in some PC contents. It was found that the optimum weight ratio of PC:ABS was 60:40. In the Kevlar Fiber-reinforced PC/ABS composite system at PC:ABS of 60:40, both flexural modulus and strength were increased with matrix contents. Additionally, the flexural strength drastically increased with the matrix content and then reached the maximum value of 167 MPa at the matrix content of 33.4 wt%. The results from peel test, water contact measurement, and scanning electron microscopy (SEM reveal that the interfacial adhesion between the Kevlar fiber and the polymer matrix could be improved by increasing the PC content in the matrix.

Ab initio studies of the electronic structure of the quaternary system LiBC4N4

International Nuclear Information System (INIS)

Matar, S.F.; Betranhandy, E.; Nakhl, M.

2007-01-01

Starting from experimental data on the synthesis of solid LiBC 4 N 4 , an ab initio study has been carried out within the DFT-LDA framework of its structure and completed by accounting for other potential cubic arrangements. The consideration of stabilization energies confirms the experimental phase as the most stable one but predicts some other potential arrangements. The system is found very compressible with a bulk modulus close to that of gypsum (B 0 = 35 GPa). The electronic structure characteristics are provided allowing to confirm an ionic behavior involving complex anionic species (Li + [B(China) 4 ] - ). The control of the crystal cell size by a stoichiometry modification, such as by a CN group substitution is also studied. The proposition of LiBX 4 and LiBS 4 N 4 stoichiometries leads to predict new materials

Electronic Structure of Hydrogenated and Surface-Modified GaAs Nanocrystals: Ab Initio Calculations

Directory of Open Access Journals (Sweden)

Hamsa Naji Nasir

2012-01-01

Full Text Available Two methods are used to simulate electronic structure of gallium arsenide nanocrystals. The cluster full geometrical optimization procedure which is suitable for small nanocrystals and large unit cell that simulates specific parts of larger nanocrystals preferably core part as in the present work. Because of symmetry consideration, large unit cells can reach sizes that are beyond the capabilities of first method. The two methods use ab initio Hartree-Fock and density functional theory, respectively. The results show that both energy gap and lattice constant decrease in their value as the nanocrystals grow in size. The inclusion of surface part in the first method makes valence band width wider than in large unit cell method that simulates the core part only. This is attributed to the broken symmetry and surface passivating atoms that split surface degenerate states and adds new levels inside and around the valence band. Bond length and tetrahedral angle result from full geometrical optimization indicate good convergence to the ideal zincblende structure at the centre of hydrogenated nanocrystal. This convergence supports large unit cell methodology. Existence of oxygen atoms at nanocrystal surface melts down density of states and reduces energy gap.

Ab-initio Computation of the Electronic, transport, and Bulk Properties of Calcium Oxide.

Science.gov (United States)

Mbolle, Augustine; Banjara, Dipendra; Malozovsky, Yuriy; Franklin, Lashounda; Bagayoko, Diola

We report results from ab-initio, self-consistent, local Density approximation (LDA) calculations of electronic and related properties of calcium oxide (CaO) in the rock salt structure. We employed the Ceperley and Alder LDA potential and the linear combination of atomic orbitals (LCAO) formalism. Our calculations are non-relativistic. We implemented the LCAO formalism following the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method involves a methodical search for the optimal basis set that yields the absolute minima of the occupied energies, as required by density functional theory (DFT). Our calculated, indirect band gap of 6.91eV, from towards the L point, is in excellent agreement with experimental value of 6.93-7.7eV, at room temperature (RT). We have also calculated the total (DOS) and partial (pDOS) densities of states as well as the bulk modulus. Our calculated bulk modulus is in excellent agreement with experiment. Work funded in part by the US Department of Energy (DOE), National Nuclear Security Administration (NNSA) (Award No.DE-NA0002630), the National Science Foundation (NSF) (Award No, 1503226), LaSPACE, and LONI-SUBR.

Changes in pediatric tracheostomy tubes exposed to home dishwashing.

Science.gov (United States)

Smolar, David E; Ho, Brian; Kent, Steven M; Hughes, C Anthony; Mettenburg, Donald; Rueggeberg, Fredrick A; Groves, Michael W

2017-09-01

Determine the effects of household dishwashing on Tracheostomy Tube safety. Tracheostomy tubes accumulate biofilms, which may limit their lifespan. Frequent cleaning of the tubes is a method for biofilm prevention. Cleaning practices vary widely. Some families prefer dishwashing of tubes, but its effects are currently unknown. We hypothesize that dishwashing has no significant effect on the physical properties of tracheostomy tubes and can be recommended as a safe way to clean tracheostomy tubes. Twenty 4.0 Shiley™ pediatric tracheostomy tubes were randomly assigned into dishwashed (DW) and non-dishwashed (NDW) groups, 10/group. DW tubes were subjected to 12 wash cycles. Each tube's hardness along with the surface spectra were analyzed to assess for chemical composition changes. Three cannula samples from each group were also randomly assessed with scanning-electron microscopy and scored by blinded examiners to assess for changes in surface heterogeneity. Hardness testing revealed a statistically significant difference (p = 0.0009) between the NDW and the DW group indicating increased fragility in the dishwashed tubes. Spectral analysis revealed loss of plasticizers, indicating decreased flexibility. Blinded electron microscopy scoring revealed increased surface heterogeneity in the DW group (p = 0.00007). A significant decrease in tube hardness and increased surface heterogeneity were found with dishwashing. The spectral analysis demonstrated increasing fragility. We believe these effects could potentially lead to decreased mechanical safety. With increased surface heterogeneity there is a greater potential for biofilm formation. At this time, dishwashing cannot be recommended as a tracheostomy tube cleaning method. Copyright © 2017. Published by Elsevier B.V.

Ab Initio Calculations for the BaTiO3 (001) Surface Structure

Institute of Scientific and Technical Information of China (English)

XUE Xu-Yan; WANG Chun-Lei; ZHONG Wei-Lie

2004-01-01

@@ The ab initio method within the local density approximation is applied to calculate cubic BaTiO3 (001) surface relaxation and rumpling for two different terminations (BaO and TiO2). Our calculations demonstrate that cubic perovskite BaTiO3 crystals possess surface polarization, accompanied by the presence of the relevant electric field.We analyse their electronic structures (band structure, density of states and the electronic density redistribution with emphasis on the covalency effects). The results are also compared with that of the previous ab initio calculations. Considerable increases of Ti-O chemical bond covalency nearby the surface have been observed.The band gap reduces especially for the TiO2 termination.

Corrosion study of heat exchanger tubes in pressurized water cooled nuclear reactors by conversion electron Moessbauer spectroscopy

International Nuclear Information System (INIS)

Homonnay, Z.; Kuzmann, E.; Varga, K.; Nemeth, Z.; Szabo, A.; Rado, K.; Schunk, J.; Tilky, P.; Patek, G.

2005-01-01

Nuclear energy production tends to return into the focus of interest because of the constantly increasing energy need of the world and the green house effect problems of the strongest competitor oil or gas based power plants. In addition to the construction of new nuclear power plants, lifetime extension of the existing ones is the most cost effective investment in the energy business. However, feasibility and safety issues become very important at this point, and corrosion of the construction materials should be carefully investigated before decision on a potential lifetime extension of a reactor. 57 Fe-Conversion Electron Moessbauer Spectroscopy (CEMS) is a sensitive tool to analyze the phase composition of corrosion products on the surface of stainless steel. The upper ∼300 nm can be investigated due to the penetration range of conversion electrons. The corrosion state of heat exchanger tubes from the four reactor units of the Paks Nuclear Power Plant, Hungary, were analyzed by several methods including CEMS. The primary circuit side of the tubes was studied on selected samples cut out from the heat exchangers during regular maintenance. Cr- and Ni-substituted magnetite, sometimes hematite, amorphous Fe-oxides/oxyhydroxides as well as the signal of bulk austenitic steel of the tubes were detected. The level of Cr- and Ni-substitution in the magnetite phase could be estimated from the Moessbauer spectra. Correlation between earlier decontamination cycles and the corrosion state of the heat exchangers was sought. In combination with other methods, a hybrid structure of the surface oxide layer of several microns was established. It is suggested that previous AP-CITROX decontamination cycles can be responsible for this structure which makes the oxide layer mobile. This mobility may be responsible for unwanted corrosion product transport into the reactor vessel by the primary coolant.

Modelling of electronic and vibrational properties of carbon nanostructures

Science.gov (United States)

Margine, Elena Roxana

The main goals of this dissertation work are the analysis and prediction of the properties of nanoscale carbon materials which hold great potential for nanotechnological applications such as strong conductive composites, field-effect transistors, diodes, rechargeable batteries, etc. Some of these exciting applications are already being actively developed, however their design via trial-and-error experimentation is often difficult and expensive. State-of-the-art simulation methods can be used as a powerful tool to streamline the path to practical implementations. In this thesis I use ab initio quantum-mechanical calculations to explore the response of nanoscale carbon materials to doping. A brief overview of the theoretical methods and of some basic concepts on carbon nanotubes are given in the first two chapters. In Chapter 3 we study the effect of doping in double-walled carbon nanotubes. These systems can be considered as nanoscale capacitors since they have two conducting (or semi-conducting) shells. The experimental work of our collaborators demonstrated for the first time that such a capacitor can be realized by the adsorption of bromine anions at the surface of the outer tube. Our theoretical analysis of the experimental results revealed that this quantum system, surprisingly, behaves exactly as the classical Faraday cage: the electric charge always resides on the outside surface of the conductor, even when the pristine tubes are not metallic. In Chapter 4 I present our findings on the phonon frequencies' response to electron doping in single-walled carbon nanotubes. It is well established that when graphite is doped with electrons, carbon-carbon bonds lengthen and all vibrational frequencies soften. However, in semiconducting carbon nanotubes, the frequency of one mode increases at low levels of alkali doping. Having carefully modelled the process with ab initio methods we conclude that the unusual behavior of the vibrational mode depends on which electronic

Simulation of Electron Beam Trajectory of Thermionic Electron Gun Type with Pierce Electrode

International Nuclear Information System (INIS)

Suprapto; Djoko-SP; Djasiman

2000-01-01

The simulation of electron beam trajectory for electron gun of electron beam machine has been done. The simulation is carried out according to mechanical design of the electron gun. The simulation is carried out by using the software made by Andrzej Soltan Institute for Nuclear Studies, Swierk-Poland. The result obtained from simulation is approximately parallel electron beam trajectory of 20 mA beam current at 0.66 kV anode voltage, 15 mm cathode-anode distance and 67.5 o cathode angle. Arrangement of electron gun and accelerating tube with 15 kV voltage between anode and the first electrode of accelerating tube yields focus distance of 34 mm from the to cathode. To obtain the approximately parallel beam trajectory which has -0.03 o entrance angles to accelerating tube, the suitable cathode-anode voltage is 12.66 kV. With the entrance angle of -0.03 o it is expected that the electron beam can be accelerated and the beam profile has a small divergence after passing the accelerating tube. (author)

Failure analysis of the boiler water-wall tube

Directory of Open Access Journals (Sweden)

S.W. Liu

2017-10-01

Full Text Available Failure analysis of the boiler water-wall tube is presented in this work. In order to examine the causes of failure, various techniques including visual inspection, chemical analysis, optical microscopy, scanning electron microscopy and energy dispersive spectroscopy were carried out. Tube wall thickness measurements were performed on the ruptured tube. The fire-facing side of the tube was observed to have experienced significant wall thinning. The composition of the matrix material of the tube meets the requirements of the relevant standards. Microscopic examinations showed that the spheroidization of pearlite is not very obvious. The failure mechanism is identified as a result of the significant localized wall thinning of the boiler water-wall tube due to oxidation.

Synthesis and characterization of a novel tube-in-tube nanostructured PPy/MnO2/CNTs composite for supercapacitor

International Nuclear Information System (INIS)

Li, Juan; Que, Tingli; Huang, Jianbin

2013-01-01

Graphical abstract: A novel tube-in-tube nanostructured PPy/MnO 2 /CNTs composite have been successfully fabricated. Its inner tubules are CNTs and the outer tubules are template-synthesized PPy. Most MnO 2 nanoparticles are sandwiched between the inner and outer wall, some relatively large particles are also latched onto the outside wall of the PPy tube. The composite yields a good electrochemical reversibility through 1000 cycles’ cyclic voltammogram (CV) test and galvanostatic charge–discharge experiments at different current densities. Display Omitted Highlights: ► We fabricate a ternary organic–inorganic complex of PPy/MnO 2 /CNTs composite. ► We characterize its morphological structures and properties by several techniques. ► The composite possesses the typical tube-in-tube nanostructures. ► Most MnO 2 nanoparticles are sandwiched between the inner CNTs and outer PPy wall. ► The composite has good electrochemical reversibility for supercapacitor. -- Abstract: Ternary organic–inorganic complex of polypyrrole/manganese dioxide/carbon nanotubes (PPy/MnO 2 /CNTs) composite was prepared by in situ chemical oxidation polymerization of pyrrole in the host of inorganic matrix of MnO 2 and CNTs, using complex of methyl orange (MO)/FeCl 3 was used as a reactive self-degraded soft-template. The morphological structures of the composite were characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopic (HRTEM), Fourier transform infrared spectroscopy (FT-IR) and X-ray diffraction (XRD), respectively. All the results indicate that the PPy/MnO 2 /CNTs composite possesses the typical tube-in-tube nanostructures: the inner tubules are CNTs and the outer tubules are template-synthesized PPy. MnO 2 nanoparticles may either sandwich the space between the inner and outer tubules or directly latch onto the wall of the PPy tubes. The composite yields a good electrochemical

Synthesis of barium-strontium titanate hollow tubes using Kirkendall effect

Science.gov (United States)

Chen, Xuncai; Im, SangHyuk; Kim, Jinsoo; Kim, Woo-Sik

2018-02-01

(BaSr)TiO3 hexagonal hollow tubes was fabricated by a solid-state interfacial reaction including a Kirkendall diffusion. Using a co-precipitation and sol-gel process, a core@shell structure of (BaSr)CO3@TiO2 rods were prepared, and then converted to (BaSr)TiO3 hollow tubes at 750 °C. This was a first achievement of single-phase crystal hollow tube. Here, the inner diameter and wall thickness of hollow tube were about 700 nm and 130 nm, respectively. The fabrication of (BaSr)TiO3 hollow tubes was monitored with scanning electron microscopy (SEM), energy-dispersive spectrometry (EDS), transmission electron microscopy (TEM), and X-ray diffraction (XRD) to investigate their formation mechanism. The present synthetic approach would provide a new insight into the design and fabrication of hollow architectures of many perovskite oxides.

An investigation on SA 213-Tube to SA 387-Tube plate using friction welding process

Energy Technology Data Exchange (ETDEWEB)

Rajan, S. Pandia; Kumaraswamidhas, L. A. [Indian Institute of Technology, Jharkhand (India); Kumaran, S. Senthil [RVS School of Engineering and Technology, Tamil Nadu (India); Muthukumaran, S. [National Institute of Technology, Tamil Nadu (India)

2016-01-15

Friction welding of tube to tube plate using an external tool (FWTPET) is a relatively newer solid state welding process used for joining tube to tube plate of either similar or dissimilar materials with enhanced mechanical and metallurgical properties. In the present study, FWTPET has been used to weld SA 213 (Grade T12) tube with SA 387 (Grade 22) tube plate. The welded samples are found to have satisfactory joint strength and the Energy dispersive X-ray analysis (EDX), X-ray diffraction (XRD) study showed that inter metallic compound is absent in the weld zone. The different weld joints have been identified and the phase composition is found using EDX and XRD. Microstructures have been analyzed using optical and Scanning electron microscopy (SEM). The mechanical properties such as hardness, compressive shear strength and peel test for different weld conditions are studied and the hardness survey revealed that there is increase in hardness at the weld interface due to grain refinement. The corrosion behavior for different weld conditions have been analyzed and the weld zone is found to have better corrosion resistance due to the influence of the grain refinement after FWTPET welding process. Hence, the present investigation is carried out to study the behavior of friction welded dissimilar joints of SA 213 tube and SA 387 tube plate joints and the results are presented. The present study confirms that a high quality tube to tube plate joint can be achieved using FWTPET process at 1120 rpm.

Electron diffraction analysis of an AB{sub 2}-type Laves phase for hydrogen battery applications

Energy Technology Data Exchange (ETDEWEB)

Shi, Z.; Chumbley, S.; Laabs, F.C. [Iowa State Univ., Ames, IA (United States). Ames Lab.

2000-11-16

A multicomponent AB{sub 2} type nickel-metal hydride (Ni-MH) battery alloy prepared by high-pressure gas atomization (HPGA) was investigated by transmission electron microscopy (TEM) in both the as-atomized and heat treated condition. TEM examination showed a heavily faulted dendritic growth structure in as-atomized powder. Selected area diffraction (SAD) showed that this region consisted of both a cubic C15 structure with lattice constant a=7.03 A and an hexagonal C14 structure with lattice parameter a=4.97 A, c=8.11 A. The orientation relationship (OR) between the C14 and C15 structures was determined to be (111)[1 anti 10]{sub C15}//(0001)[11 anti 20]C{sub 14}. An interdendritic phase possessing the C14 structure was also seen. There was also a very fine grain region consisting of the C14 structure. Upon heat treatment, the faulted structure became more defined and appeared as intercalation layers within the grains. Spherical particles rich in Zr and Ni appeared scattered at the grain boundries instead of the C14 interdendritic phase. The polycrystalline region also changed to a mixture of C14 and C15 structures. The phase stability of the C15 and C14 structures based on a consideration of atomic size factor and the average electron concentration is discussed. (orig.)

A quantitative comparison between burn-out data for water at 1000 lb/in2 and Freon 12 at 155 lb/in2 (abs) uniformly heated round tubes, vertical upflow

International Nuclear Information System (INIS)

Stevens, G.F.; Kirby, G.J.

1964-07-01

An earlier report presented the results of an experimental investigation into forced convection burn-out in Freon 12 (Arcton 12) at 155 lb/in 2 (abs) flowing vertically upwards in uniformly heated round tubes. This work was carried out as part of a programme devised to explore the possibility of developing model techniques for studies of two-phase flow and burn-out in high pressure water. The Freon 12 burn-out data was shown to exhibit qualitative similarity with data for water at 1000 Ib/in 2 , and to bring to light a number of details previously concealed by experimental scatter and inadequate coverage. The object of this paper is to present the results of a quantitative comparison of the Freon 12 data and the available water data, and to discuss the implications of this on the possibility of developing model techniques in the study of burn-out. (author)

Modular Low-Heater-Power Cathode/Electron Gun Assembly for Microwave and Millimeter Wave Traveling Wave Tubes

Science.gov (United States)

Wintucky, Edwin G.

2000-01-01

A low-cost, low-mass, electrically efficient, modular cathode/electron gun assembly has been developed by FDE Inc. of Beaverton, Oregon, under a Small Business Innovation Research (SBIR) contract with the NASA Glenn Research Center at Lewis Field. This new assembly offers significant improvements in the design and manufacture of microwave and millimeter wave traveling-wave tubes (TWT's) used for radar and communications. It incorporates a novel, low-heater-power, reduced size and mass, high-performance barium dispenser type thermionic cathode and provides for easy integration of the cathode into a large variety of conventional TWT circuits. Among the applications are TWT's for Earth-orbiting communication satellites and for deep space communications, where future missions will require smaller spacecraft, higher data transfer rates (higher frequencies and radiofrequency output power), and greater electrical efficiency. A particularly important TWT application is in the microwave power module (a hybrid microwave/millimeter wave amplifier consisting of a low-noise solid-state driver, a small TWT, and an electronic power conditioner integrated into a single compact package), where electrical efficiency and thermal loading are critical factors and lower cost is needed for successful commercialization. The design and fabrication are based on practices used in producing cathode ray tubes (CRT's), which is one of the most competitive and efficient manufacturing operations in the world today. The approach used in the design and manufacture of thermionic cathodes and electron guns for CRT's has been optimized for fully automated production, standardization of parts, and minimization of costs. It is applicable to the production of similar components for microwave tubes, with the additional benefits of low mass and significantly lower cathode heater power (less than half that of dispenser cathodes presently used in TWT s). Modular cathode/electron gun assembly. The modular

Electron gun

International Nuclear Information System (INIS)

Chen, H.-Y.; Hughes, R.H.

1979-01-01

The invention described relates to cathode ray tubes, and particularly to color picture tubes of the type useful in home television receivers and therefore to electron guns. The invention is especially applicable to self-converging tube-yoke combinations with shadow mask tubes of the type having plural-beam in-line guns disposed in a horizontal plane, an apertured mask with vertically oriented slit-shaped apertures, and a screen with vertically oriented phosphor stripes. The invention is not, however, limited to use in such tubes and may in fact be used, e.g., in dot-type shadow mask tubes and index-type tubes. (Auth.)

Multiple time step integrators in ab initio molecular dynamics

International Nuclear Information System (INIS)

Luehr, Nathan; Martínez, Todd J.; Markland, Thomas E.

2014-01-01

Multiple time-scale algorithms exploit the natural separation of time-scales in chemical systems to greatly accelerate the efficiency of molecular dynamics simulations. Although the utility of these methods in systems where the interactions are described by empirical potentials is now well established, their application to ab initio molecular dynamics calculations has been limited by difficulties associated with splitting the ab initio potential into fast and slowly varying components. Here we present two schemes that enable efficient time-scale separation in ab initio calculations: one based on fragment decomposition and the other on range separation of the Coulomb operator in the electronic Hamiltonian. We demonstrate for both water clusters and a solvated hydroxide ion that multiple time-scale molecular dynamics allows for outer time steps of 2.5 fs, which are as large as those obtained when such schemes are applied to empirical potentials, while still allowing for bonds to be broken and reformed throughout the dynamics. This permits computational speedups of up to 4.4x, compared to standard Born-Oppenheimer ab initio molecular dynamics with a 0.5 fs time step, while maintaining the same energy conservation and accuracy

Air liquide's space pulse tube cryocooler systems

Science.gov (United States)

Trollier, T.; Tanchon, J.; Buquet, J.; Ravex, A.

2017-11-01

Thanks to important development efforts completed with ESA funding, Air Liquide Advanced Technology Division (AL/DTA), is now in position to propose two Pulse Tube cooler systems in the 40-80K temperature range for coming Earth Observation missions such as Meteosat Third Generation (MTG), SIFTI, etc… The Miniature Pulse Tube Cooler (MPTC) is lifting up to 2.47W@80K with 50W compressor input power and 10°C rejection temperature. The weight is 2.8 kg. The Large Pulse Tube Cooler (LPTC) is providing 2.3W@50K for 160W input power and 10°C rejection temperature. This product is weighing 5.1 kg. The two pulse tube coolers thermo-mechanical units are qualified against environmental constraints as per ECSS-E-30. They are both using dual opposed pistons flexure bearing compressor with moving magnet linear motors in order to ensure very high lifetime. The associated Cooler Drive Electronics is also an important aspect specifically regarding the active control of the cooler thermo-mechanical unit during the launch phase and the active reduction of the vibrations induced by the compressor (partly supported by the French Agency CNES). This paper details the presentation of the two Pulse Tube Coolers together with the Cooler Drive Electronics aspects.

Development of a test system for the analysis of the read-out electronic cabling for the CMS drift tube chambers

International Nuclear Information System (INIS)

Fernandez Bedoya, C.; Montero, M.; Willmott, C.

2004-01-01

A test system has been developed for the analysis of the read-out electronics cabling for the CMS drift tube chambers. The read-out electronics will be placed inside some aluminium boxes, so-called Minicrates, which are going to be produced soon at CIEMAT. Due to the difficulty of detecting and repairing errors in the cables once they have been installed and recalling also to the large number of Minicrates that are going to be produced, it was decided to design and develop a test system for testing the cabling before its installation. (Author)

Scanning drift tube measurements of electron transport parameters in different gases: argon, synthetic air, methane and deuterium

International Nuclear Information System (INIS)

Korolov, I; Vass, M; Donkó, Z

2016-01-01

Measurements of transport coefficients of electrons in a scanning drift tube apparatus are reported for different gases: argon, synthetic air, methane and deuterium. The experimental system allows the spatio-temporal development of the electron swarms (‘swarm maps’) to be recorded and this information, when compared with the profiles predicted by theory, makes it possible to determine the ‘time-of-flight’ transport coefficients: the bulk drift velocity, the longitudinal diffusion coefficient and the effective ionization coefficient, in a well-defined way. From these data, the effective Townsend ionization coefficient is determined as well. The swarm maps provide, additionally, direct, unambiguous information about the hydrodynamic/non-hydrodynamic regimes of the swarms, aiding the selection of the proper regions applicable for the determination of the transport coefficients. (paper)

An experimental and ab initio study of the electronic spectrum of the jet-cooled F{sub 2}BO free radical

Energy Technology Data Exchange (ETDEWEB)

Grimminger, Robert; Clouthier, Dennis J., E-mail: dclaser@uky.edu [Department of Chemistry, University of Kentucky, Lexington, Kentucky 40506-0055 (United States); Sheridan, Phillip M. [Department of Chemistry and Biochemistry, Canisius College, Buffalo, New York 14208 (United States)

2014-04-28

We have studied the B{sup ~} {sup 2}A{sub 1}–X{sup ~} {sup 2}B{sub 2} laser-induced fluorescence (LIF) spectrum of the jet-cooled F{sub 2}BO radical for the first time. The transition consists of a strong 0{sub 0}{sup 0} band at 446.5 nm and eight weak sequence bands to shorter wavelengths. Single vibronic level emission spectra obtained by laser excitation of individual levels of the B{sup ~} state exhibit two electronic transitions: a very weak, sparse B{sup ~}–X{sup ~} band system in the 450–500 nm region and a stronger, more extensive set of B{sup ~} {sup 2}A{sub 1}–A{sup ~} {sup 2}B{sub 1} bands in the 580–650 nm region. We have also performed a series of high level ab initio calculations to predict the electronic energies, molecular structures, vibrational frequencies, and rotational and spin-rotation constants in the X{sup ~} {sup 2}B{sub 2}, A{sup ~2}B{sub 1} and B{sup ~} {sup 2}A{sub 1} electronic states as an aid to the analysis of the experimental data. The theoretical results have been used as input for simulations of the rotationally resolved B{sup ~} {sup 2}A{sub 1}–X{sup ~} {sup 2}B{sub 2} 0{sub 0}{sup 0} LIF band and Franck-Condon profiles of the LIF and single vibronic level emission spectra. The agreement between the simulations obtained with purely ab initio parameters and the experimental spectra validates the geometries calculated for the ground and excited states and the conclusion that the radical has C{sub 2v} symmetry in the X{sup ~}, A{sup ~}, and B{sup ~} states. The spectra provide considerable new information about the vibrational energy levels of the X{sup ~} and A{sup ~} states, but very little for the B{sup ~} state, due to the very restrictive Franck-Condon factors in the LIF spectra.

Synthesis and characterization of a novel tube-in-tube nanostructured PPy/MnO{sub 2}/CNTs composite for supercapacitor

Energy Technology Data Exchange (ETDEWEB)

Li, Juan, E-mail: lj-panpan@163.com [College of Chemistry and Chemical Engineering, Xinjiang University, Urumqi 830046 (China); Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory for Structural Chemistry of Unstable and Stable Species, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 (China); Que, Tingli [College of Chemistry and Chemical Engineering, Xinjiang University, Urumqi 830046 (China); Huang, Jianbin, E-mail: JBhuang@pku.edu.cn [College of Chemistry and Chemical Engineering, Xinjiang University, Urumqi 830046 (China); Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory for Structural Chemistry of Unstable and Stable Species, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 (China)

2013-02-15

Graphical abstract: A novel tube-in-tube nanostructured PPy/MnO{sub 2}/CNTs composite have been successfully fabricated. Its inner tubules are CNTs and the outer tubules are template-synthesized PPy. Most MnO{sub 2} nanoparticles are sandwiched between the inner and outer wall, some relatively large particles are also latched onto the outside wall of the PPy tube. The composite yields a good electrochemical reversibility through 1000 cycles’ cyclic voltammogram (CV) test and galvanostatic charge–discharge experiments at different current densities. Display Omitted Highlights: ► We fabricate a ternary organic–inorganic complex of PPy/MnO{sub 2}/CNTs composite. ► We characterize its morphological structures and properties by several techniques. ► The composite possesses the typical tube-in-tube nanostructures. ► Most MnO{sub 2} nanoparticles are sandwiched between the inner CNTs and outer PPy wall. ► The composite has good electrochemical reversibility for supercapacitor. -- Abstract: Ternary organic–inorganic complex of polypyrrole/manganese dioxide/carbon nanotubes (PPy/MnO{sub 2}/CNTs) composite was prepared by in situ chemical oxidation polymerization of pyrrole in the host of inorganic matrix of MnO{sub 2} and CNTs, using complex of methyl orange (MO)/FeCl{sub 3} was used as a reactive self-degraded soft-template. The morphological structures of the composite were characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), high-resolution transmission electron microscopic (HRTEM), Fourier transform infrared spectroscopy (FT-IR) and X-ray diffraction (XRD), respectively. All the results indicate that the PPy/MnO{sub 2}/CNTs composite possesses the typical tube-in-tube nanostructures: the inner tubules are CNTs and the outer tubules are template-synthesized PPy. MnO{sub 2} nanoparticles may either sandwich the space between the inner and outer tubules or directly latch onto the wall of the PPy tubes. The composite

Photomultiplier tubes for Low Level Cerenkov Detectors

Energy Technology Data Exchange (ETDEWEB)

Strindehag, O

1965-03-15

Tube backgrounds of several 2-inch photomultiplier types having S11, 'S' , S13 and S20 cathodes are compared by measuring signal and background pulse height distributions at pulse heights corresponding to a few photo-electrons. The reference signal is generated by means of a {beta}-source and a plexiglass radiator. It is found that comparatively good results are obtained with selected tubes of the EMI types 6097B and 9514B having equivalent dark current dc values down to 10{sup -12} input lumens. Special interest is devoted to the correlation between the measured tube backgrounds and the dark current dc values of the tubes, as a good correlation between these parameters simplifies the selection of photomultiplier tubes. The equivalent dark currents of the tested tubes extend over the range 10{sup -12} to 10{sup -9} input lumens. Although the investigation deals with photomultiplier tubes intended for use in low level Cerenkov detectors it is believed that the results could be valuable in other fields where photomultiplier tubes are utilized for the detection of weak light pulses.

Photomultiplier tubes for Low Level Cerenkov Detectors

International Nuclear Information System (INIS)

Strindehag, O.

1965-03-01

Tube backgrounds of several 2-inch photomultiplier types having S11, 'S' , S13 and S20 cathodes are compared by measuring signal and background pulse height distributions at pulse heights corresponding to a few photo-electrons. The reference signal is generated by means of a β-source and a plexiglass radiator. It is found that comparatively good results are obtained with selected tubes of the EMI types 6097B and 9514B having equivalent dark current dc values down to 10 -12 input lumens. Special interest is devoted to the correlation between the measured tube backgrounds and the dark current dc values of the tubes, as a good correlation between these parameters simplifies the selection of photomultiplier tubes. The equivalent dark currents of the tested tubes extend over the range 10 -12 to 10 -9 input lumens. Although the investigation deals with photomultiplier tubes intended for use in low level Cerenkov detectors it is believed that the results could be valuable in other fields where photomultiplier tubes are utilized for the detection of weak light pulses

Test Beam Studies for the ATLAS Tile Calorimeter Upgrade Readout Electronics

CERN Document Server

Schaefer, Douglas; The ATLAS collaboration

2018-01-01

The High Luminosity Large Hadron Collider is expected to deliver 3-4/ab of p-p collisions with around 200 collisions per proton bunch crossing starting in 2026, and the readout electronics of the ATLAS Tile Calorimeter need to be upgraded to deal with the high rate of data taking as well as the large pileup conditions. The proposed digitizer/shaper cards were tested in 2016-7 in the North Area at CERN using the beam from the SPS to produce high energy pions, electrons, muons, and kaons. This presentation summarizes the setup for particle identification and study of the ATLAS Tile Calorimeter data taking in preparation for the production of main boards and digitizer/shaper boards for the photo-multiplier tubes. The fully assembled and tested mini-drawers will start to be installed after the LHC long shutdown in December 2023. The pulse shape, uniformity, and timing precision of the upgrade system are demonstrated.

Clinical significance of determination of serum leptin and AsAb, EmAb levels in infertile women

International Nuclear Information System (INIS)

Luo Jian; Zhou Minglian; Sun Gang; He Haoming

2010-01-01

Objective: To study the clinical significance of determination of serum leptin, AsAb, and EmAb levels in infertile women. Methods: Serum leptin (with RIA) and AsAb, EmAb (with ELISA) levels were detected in 32 infertile women and 35 controls. Results: Serum leptin levels in infertile women were significantly lower than those in controls (P<0.01). Serum AsAb and EmAb were both positive in 25 of the 32 infertile women (78.1%) and EmAb (one of two Abs) was positive in the rest 7 women (21.9%). These positive rates were also significantly higher than the respective ones in the controls (both P<0.01). Conclusion: Lower serum leptin level with highly positive AsAb and EmAb might be the chief cause of infertility in women. (authors)

Gastrostomy Tube (G-Tube)

Science.gov (United States)

... any of these problems: a dislodged tube a blocked or clogged tube any signs of infection (including redness, swelling, or warmth at the tube site; discharge that's yellow, green, or foul-smelling; fever) excessive bleeding or drainage from the tube site severe abdominal pain lasting ...

Miniature X-ray Tube for Electric Brachytherapy using Carbon Nanotube Field Emitter

International Nuclear Information System (INIS)

Heo, Sung Hwan; Kim, Hyun Jin; Ha, Jun Mok; Cho, Sung Oh

2011-01-01

An electric brachytherapy using a miniature x-ray tube has a major advantage to reduce the x-ray exposure of human body during the cancer radiation therapy by optimal positioning of x-ray radiation source and treatment objectives. In the view of a smaller electronic x-ray source, the CNT field emitter based xray tube can be more minimized than thermionic filament emitter based one because of a simple power supplier connection of cold field emission in diode type as well as a higher electron emission brightness of CNT. This abstract is for introducing the design of a prototype CNT field emitter based miniature x-ray tube. We have vacuum sealed CNT miniature x-ray tube with 7∼10 mm diameter, and characteristics of electron emission and x-ray transportation using MCNP5 code are surveyed

Ultrastructural features of Mimulus aurantiacus (Scrophulariaceae) pollen tubes in vivo

OpenAIRE

Ekici,Nuran; Dane,Feruzan; Olgun,Göksel

2009-01-01

The aim of this study is to give information on ultrastructure of in vivo pollen tubes of Mimulus aurantiacus which were collected from the Botanical Garden of the University of California at Berkeley. Materials were prepared according to electron microscopy methods and examined under Zeiss electron microscope. Four zones were examined in the pollen tubes of Mimulus aurantiacus. APICAL ZONE: Mitochondria, smooth endoplasmic reticulum, rough endoplasmic reticulum, dictyosomes and secretory ves...

Magneto-electronic properties and spin-resolved I-V curves of a Co/GeSe heterojunction diode: an ab initio study

Science.gov (United States)

Makinistian, Leonardo; Albanesi, Eduardo A.

2013-06-01

We present ab initio calculations of magnetoelectronic and transport properties of the interface of hcp Cobalt (001) and the intrinsic narrow-gap semiconductor germanium selenide (GeSe). Using a norm-conserving pseudopotentials scheme within DFT, we first model the interface with a supercell approach and focus on the spin-resolved densities of states and the magnetic moment (spin and orbital components) at the different atomic layers that form the device. We also report a series of cuts (perpendicular to the plane of the heterojunction) of the electronic and spin densities showing a slight magnetization of the first layers of the semiconductor. Finally, we model the device with a different scheme: using semiinfinite electrodes connected to the heterojunction. These latter calculations are based upon a nonequilibrium Green's function approach that allows us to explore the spin-resolved electronic transport under a bias voltage (spin-resolved I-V curves), revealing features of potential applicability in spintronics.

Prehospital endotracheal intubation and chest tubing does not prolong the overall resuscitation time of severely injured patients: a retrospective, multicentre study of the Trauma Registry of the German Society of Trauma Surgery.

Science.gov (United States)

Kulla, Martin; Helm, Matthias; Lefering, Rolf; Walcher, Felix

2012-06-01

The aim of this study was to determine whether prehospital endotracheal intubation (ETI) and chest tube placement is unnecessarily time consuming in severely injured patients. A retrospective, multicentre study including all adult patients (ISS ≥9; 2002-7) of the Trauma Registry of the German Society of Trauma Surgery who were not secondarily transferred to a trauma centre and received a definitive airway and a chest tube. Creating four groups: AA (n=963) receiving ETI and chest tube on scene, AB (n=1547) ETI performed in the prehospital setting but chest tubing later in the emergency department (ED) and BB (n=640) receiving both procedures in the ED. The BA collective (ETI performed in the ED, but chest tubing on scene) was excluded from the study because of the small sample size (n=41). The trauma resuscitation time (TRT), demographic data, injuries, treatment and outcome of the remaining three collectives were compared. The prehospital TRT of the AA collective was longer than the AB and BB subgroups (80±37 min vs 77±44 min 65±46 min; pchest tube placement do not prolong the total TRT of severely injured patients.

Comparative Study of Electroless Copper Film on Different Self-Assembled Monolayers Modified ABS Substrate

Directory of Open Access Journals (Sweden)

Jiushuai Xu

2014-04-01

Full Text Available Copper films were grown on (3-Mercaptopropyltrimethoxysilane (MPTMS, (3-Aminopropyltriethoxysilane (APTES and 6-(3-(triethoxysilylpropylamino-1,3,5- triazine-2,4-dithiol monosodium (TES self-assembled monolayers (SAMs modified acrylonitrile-butadiene-styrene (ABS substrate via electroless copper plating. The copper films were examined using scanning electron microscopy (SEM and X-ray diffraction (XRD. Their individual deposition rate and contact angle were also investigated to compare the properties of SAMs and electroless copper films. The results indicated that the formation of copper nuclei on the TES-SAMs modified ABS substrate was faster than those on the MPTMS-SAMs and APTES-SAMs modified ABS substrate. SEM images revealed that the copper film on TES-SAM modified ABS substrate was smooth and uniform, and the density of copper nuclei was much higher. Compared with that of TES-SAMs modified resin, the coverage of copper nuclei on MPTMS and APTES modified ABS substrate was very limited and the copper particle size was too big. The adhesion property test demonstrated that all the SAMs enhanced the interfacial interaction between copper plating and ABS substrate. XRD analysis showed that the copper film deposited on SAM-modified ABS substrate had a structure with Cu(111 preferred orientation, and the copper film deposited on TES-SAMs modified ABS substrate is better than that deposited on MPTMS-SAMs or APTES-SAMs modified ABS resins in electromigrtion resistance.

Ab initio molecular dynamics simulation of laser melting of silicon

NARCIS (Netherlands)

Silvestrelli, P.-L.; Alavi, A.; Parrinello, M.; Frenkel, D.

1996-01-01

The method of ab initio molecular dynamics, based on finite temperature density functional theory, is used to simulate laser heating of crystal silicon. We have found that a high concentration of excited electrons dramatically weakens the covalent bond. As a result, the system undergoes a melting

Operating properties of straw-tube

International Nuclear Information System (INIS)

Alekseev, G.D.; Bonyushkin, Yu.E.; Korytov, A.V.; Malyshev, V.L.

1990-01-01

The initial results of the study of thin-wall mylar tubes (called straws) made under the laboratory conditions are presented. The maximal avalanche charge allowing the reliable detector operation is ∼ 10 pC, the spatial accuracy σ x near the anode wire at 3 atm of pure isobutane is ≅ 45 μm. The good separation of charge signals from electrons and X-rays was obtained with the Xe:iso-C 4 H 10 = 94:6 gas mixture. Tubes 5 mm in diameter withstand the pressure of 8-12 atm. 11 refs.; 5 figs

Ab initio investigations of the electronic structure and chemical bonding of Li2ZrN2

International Nuclear Information System (INIS)

Matar, S.F.; Pöttgen, R.; Al Alam, A.F.; Ouaini, N.

2012-01-01

The electronic structure of the ternary nitride Li 2 ZrN 2 is examined from ab initio with DFT computations for an assessment of the properties of chemical bonding. The compound is found insulating with 1.8 eV band gap; it becomes metallic and less ionic upon removal of one equivalent of Li. The chemical interaction is found mainly between Zr and N on one hand and Li and N on the other hand. While all pair interactions are bonding, antibonding N–N interactions are found dominant at the top of the valence band of Li 2 ZrN 2 and they become less intense upon removal of Li. From energy differences the partial delithiation leading to Li 2−x ZrN 2 (x=∼1) is favored. - Graphical abstract: Trigonal structure of Li 2 ZrN 2 showing the Zr–N–Li layers along the c-axis. Highlights: ► Li 2 ZrN 2 calculated insulating with a 1.8 eV gap in agreement with its light green color. ► Lithium de-intercalation is energetically favored for one out of two Li equivalents. ► Li plays little role in the change of the structure, ensured by Zr and N binding. ► Similar changes in the electronic structure as for various intercalated phases of ZrN.

Ab-initio electronic and magnetic properties of Fe-Al alloys

Directory of Open Access Journals (Sweden)

Apiñaniz, E.

2000-06-01

Full Text Available This work presents ab-initio self-consistent calculations performed with the TB-LMTO code to study the different phases of the Fe-Al phase diagram, corresponding to the ordered structures B2, DO3 and B32 and for Fe50Al50 and Fe3Al compositions. Both, unpolarized and spin-polarized calculations have been performed to deduce the energetic difference between the paramagnetic and ferromagnetic state of the corresponding structure. Calculations for the disordered structures have also been performed for the previously mentioned compositions. These results show that by disordering the alloy magnetism is enhanced and that the equilibrium lattice parameter increases.

En este trabajo se presentan cálculos autoconsistentes ab-initio realizados con el método TB-LMTO (Tight Binding Linear Muffin Tin Orbital con el fin de estudiar las diferentes estructuras que se presentan en el diagrama de fases de las aleaciones Fe-Al. Se han estudiado las estructuras ordenadas B2, DO3 y B32 para las siguientes concentraciones: Fe50Al50 y Fe3Al. Asimismo, se han realizado cálculos teniendo y sin tener en cuenta la polarización de spin con el fin de poder deducir la diferencia energética entre los estados ferromágneticos y paramágneticos de la misma estructura. Por otra parte se han realizado estos mismos cálculos para estructuras desordenadas y las mismas concentraciones. Los resultados muestran que mediante el desorden aumenta el magnetismo de estas aleaciones y crece el parámetro de red.

The Properties of Some Simple Covalent Hydrides: An Ab Initio ...

African Journals Online (AJOL)

Some properties of the monomeric binary hydrides of the elements of the first two rows of the periodic table have been determined using ab initio molecular orbital theory. The properties in question are the energetic, structural, electronic, topological and vibrational characteristics. In general, a gradual convergence towards ...

Ab initio computation of electron affinities of substituted benzalacetophenones (chalcones): a new approach to substituent effects in organic electrochemistry

International Nuclear Information System (INIS)

Hicks, Latorya D.; Fry, Albert J.; Kurzweil, Vanessa C.

2004-01-01

The electron affinities (EAs) of a training set of 29 monosubstituted benzalacetophenones (chalcones) were computed at the ab initio density functional B3LYP/6-31G * level of theory. The EAs and experimental reduction potentials of the training set are highly linearly correlated (correlation coefficient of 0.969 and standard deviation of 10.8 mV). An additional 72 di-, tri-, and tetrasubstituted chalcones were then synthesized. Their reduction potentials were predicted from computed EAs using the linear correlation derived from the training set. Agreement between the experimental and computed reduction potentials is remarkably good, with a standard deviation of less than 22 mV for this very large set of substances whose potentials extend over a range of almost 700 mV

Cyclotron resonance in a cathode ray tube

International Nuclear Information System (INIS)

Gherbanovschi, N.; Tanasa, M.; Stoican, O.

2002-01-01

Absorption of the RF energy by the electron beam in a cathode ray tube due to the cyclotron resonance is described. The cathode ray tube is placed within a Helmholtz coils system supplied by a sawtooth current generator. In order to generate RF field and to detect RF absorption a gate dip-meter equipped with a FET transistor is used. The bias voltage variations of the FET transistors as a function of the magnetic field are recorded. The operating point of the cathode ray tube has been chosen so that the relaxation oscillations of the detection system can be observed. (authors)

Ab initio study of the excited-state coupled electron-proton-transfer process in the 2-aminopyridine dimer

International Nuclear Information System (INIS)

Sobolewski, Andrzej L.; Domcke, Wolfgang

2003-01-01

The low-lying 1 ππ* excited states of the 2-aminopyridine dimer have been investigated with multi-reference ab initio methods (CASSCF and MRMP2). The 2-aminopyridine dimer can be considered as a mimetic model of Watson-Crick DNA base pairs. The reaction path and the energy profile for single proton transfer in the lowest 1 ππ* inter-monomer charge-transfer state have been obtained. A weakly avoided crossing of the 1 ππ* surface with the electronic ground-state surface has been found near the single-proton-transfer minimum of the 1 ππ* surface. From the splitting of the adiabatic surfaces at the avoided crossing, an internal-conversion lifetime of the excited state of <100 ps has been estimated. The potential relevance of these results for the rationalization of radiation-induced mutations and the photostability of the genetic code is briefly discussed

Irregular Aharonov–Bohm effect for interacting electrons in a ZnO quantum ring

International Nuclear Information System (INIS)

Chakraborty, Tapash; Manaselyan, Aram; Barseghyan, Manuk

2017-01-01

The electronic states and optical transitions of a ZnO quantum ring containing few interacting electrons in an applied magnetic field are found to be very different from those in a conventional semiconductor system, such as a GaAs ring. The strong Zeeman interaction and the Coulomb interaction of the ZnO system, two important characteristics of the electron system in ZnO, exert a profound influence on the electron states and on the optical properties of the ring. In particular, our results indicate that the Aharonov–Bohm (AB) effect in a ZnO quantum ring strongly depends on the electron number. In fact, for two electrons in the ZnO ring, the AB oscillations become aperiodic, while for three electrons (interacting) the AB oscillations completely disappear. Therefore, unlike in conventional quantum ring topology, here the AB effect (and the resulting persistent current) can be controlled by varying the electron number. (paper)

Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes

Energy Technology Data Exchange (ETDEWEB)

Draayer, Jerry P. [Louisiana State Univ., Baton Rouge, LA (United States)

2014-09-28

We have developed a novel ab initio symmetry-adapted no-core shell model (SA-NCSM), which has opened the intermediate-mass region for ab initio investigations, thereby providing an opportunity for first-principle symmetry-guided applications to nuclear structure and reactions for nuclear isotopes from the lightest p-shell systems to intermediate-mass nuclei. This includes short-lived proton-rich nuclei on the path of X-ray burst nucleosynthesis and rare neutron-rich isotopes to be produced by the Facility for Rare Isotope Beams (FRIB). We have provided ab initio descriptions of high accuracy for low-lying (including collectivity-driven) states of isotopes of Li, He, Be, C, O, Ne, Mg, Al, and Si, and studied related strong- and weak-interaction driven reactions that are important, in astrophysics, for further understanding stellar evolution, X-ray bursts and triggering of s, p, and rp processes, and in applied physics, for electron and neutrino-nucleus scattering experiments as well as for fusion ignition at the National Ignition Facility (NIF).

Ab Initio Nuclear Structure and Reaction Calculations for Rare Isotopes

International Nuclear Information System (INIS)

Draayer, Jerry P.

2014-01-01

We have developed a novel ab initio symmetry-adapted no-core shell model (SA-NCSM), which has opened the intermediate-mass region for ab initio investigations, thereby providing an opportunity for first-principle symmetry-guided applications to nuclear structure and reactions for nuclear isotopes from the lightest p-shell systems to intermediate-mass nuclei. This includes short-lived proton-rich nuclei on the path of X-ray burst nucleosynthesis and rare neutron-rich isotopes to be produced by the Facility for Rare Isotope Beams (FRIB). We have provided ab initio descriptions of high accuracy for low-lying (including collectivity-driven) states of isotopes of Li, He, Be, C, O, Ne, Mg, Al, and Si, and studied related strong- and weak-interaction driven reactions that are important, in astrophysics, for further understanding stellar evolution, X-ray bursts and triggering of s, p, and rp processes, and in applied physics, for electron and neutrino-nucleus scattering experiments as well as for fusion ignition at the National Ignition Facility (NIF).

Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical

International Nuclear Information System (INIS)

Genova, Alessandro; Pavanello, Michele; Ceresoli, Davide

2016-01-01

In this work we achieve three milestones: (1) we present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) In order to rid the simulations of inter-molecular self-interaction error, we exploit the ability of semilocal frozen density embedding formulation of subsystem DFT to represent the total electron density as a sum of localized subsystem electron densities that are constrained to integrate to a preset, constant number of electrons; the success of the method relies on the fact that employed semilocal nonadditive kinetic energy functionals effectively cancel out errors in semilocal exchange–correlation potentials that are linked to static correlation effects and self-interaction. (3) We demonstrate this concept by simulating liquid water and solvated OH • radical. While the bulk of our simulations have been performed on a periodic box containing 64 independent water molecules for 52 ps, we also simulated a box containing 256 water molecules for 22 ps. The results show that, provided one employs an accurate nonadditive kinetic energy functional, the dynamics of liquid water and OH • radical are in semiquantitative agreement with experimental results or higher-level electronic structure calculations. Our assessments are based upon comparisons of radial and angular distribution functions as well as the diffusion coefficient of the liquid.

Avoiding fractional electrons in subsystem DFT based ab-initio molecular dynamics yields accurate models for liquid water and solvated OH radical.

Science.gov (United States)

Genova, Alessandro; Ceresoli, Davide; Pavanello, Michele

2016-06-21

In this work we achieve three milestones: (1) we present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) In order to rid the simulations of inter-molecular self-interaction error, we exploit the ability of semilocal frozen density embedding formulation of subsystem DFT to represent the total electron density as a sum of localized subsystem electron densities that are constrained to integrate to a preset, constant number of electrons; the success of the method relies on the fact that employed semilocal nonadditive kinetic energy functionals effectively cancel out errors in semilocal exchange-correlation potentials that are linked to static correlation effects and self-interaction. (3) We demonstrate this concept by simulating liquid water and solvated OH(•) radical. While the bulk of our simulations have been performed on a periodic box containing 64 independent water molecules for 52 ps, we also simulated a box containing 256 water molecules for 22 ps. The results show that, provided one employs an accurate nonadditive kinetic energy functional, the dynamics of liquid water and OH(•) radical are in semiquantitative agreement with experimental results or higher-level electronic structure calculations. Our assessments are based upon comparisons of radial and angular distribution functions as well as the diffusion coefficient of the liquid.

The electronic states of 1,2,3-triazole studied by vacuum ultraviolet photoabsorption and ultraviolet photoelectron spectroscopy, and a comparison with ab initio configuration interaction methods

DEFF Research Database (Denmark)

Palmer, Michael H.; Hoffmann, Søren Vrønning; Jones, Nykola C.

2011-01-01

The Rydberg states in the vacuum ultraviolet photoabsorption spectrum of 1,2,3-triazole have been measured and analyzed with the aid of comparison to the UV valence photoelectron ionizations and the results of ab initio configuration interaction (CI) calculations. Calculated electronic ionization...... and excitation energies for singlet, triplet valence, and Rydberg states were obtained using multireference multiroot CI procedures with an aug-cc-pVTZ [5s3p3d1f] basis set and a set of Rydberg [4s3p3d3f] functions. Adiabatic excitation energies obtained for several electronic states using coupled...... are the excitations consistent with an f-series....

Ab-initio study of the electronic structure of sup 1 sup 9 F implanted in GaAs and GaN crystals

CERN Document Server

Park, J H; Cho, H S; Shin, Y N

1998-01-01

We have studied the nuclear quadrupole interaction of a fluorine atom implanted in gallium arsenide and gallium nitride cluster models using the ab-initio Hartree-Fock theory. For the three possible fluorine sites in GaAs and GaN, we have determined the location of the implanted fluorine atom by using a self-consistent calculation, the electric field gradient at the implanted atom, and the electronic structure. Good agreement is found with experimental data wherever they are available. Predictions are made for the implanted fluorine site associated with the total energy and the electric field gradient which are expected to be measurable by a variety of experimental techniques.

Strength and Stability Analysis of a Single Walled Black Phosphorus Tube under Axial Compression

OpenAIRE

Cai, Kun; Wan, Jing; Wei, Ning; Qin, Qinghua

2016-01-01

Few-layered black phosphorus materials recently attract much attention due to its special electronic properties. As a Consequence, the nano-tube from a single-layer black phosphorus has been theoretically built. The corresponding electronic properties of such black phosphorus nano-tube were also evaluated numerically.

Structural, electronic and optical properties of cubic SrTiO{sub 3} and KTaO{sub 3}: Ab initio and GW calculations

Energy Technology Data Exchange (ETDEWEB)

Benrekia, A.R., E-mail: benrekia.ahmed@yahoo.com [Faculty of Science and Technology, University of Medea (Algeria); Benkhettou, N. [Laboratoire des Materiaux Magnetiques, Faculte des Sciences, Universite Djillali Liabes de Sidi Bel Abbes (Algeria); Nassour, A. [Laboratoire de Cristallographie, Resonance Magnetique et Modelisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Nancy Universite BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy (France); Driz, M. [Applied Material Laboratory (AML), Electronics Department, University of Sidi bel Abbes (DZ 22000) (Algeria); Sahnoun, M. [Laboratoire de Physique Quantique de la Matiere et Modelisations Mathematique (LPQ3M), Faculty of Science and Technology,University of Mascara (Algeria); Lebegue, S. [Laboratoire de Cristallographie, Resonance Magnetique et Modelisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Nancy Universite BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy (France)

2012-07-01

We present first-principles VASP calculations of the structural, electronic, vibrational, and optical properties of paraelectric SrTiO{sub 3} and KTaO{sub 3}. The ab initio calculations are performed in the framework of density functional theory with different exchange-correlation potentials. Our calculated lattice parameters, elastic constants, and vibrational frequencies are found to be in good agreement with the available experimental values. Then, the bandstructures are calculated with the GW approximation, and the corresponding band gap is used to obtain the optical properties of SrTiO{sub 3} and KTaO{sub 3}.

Augmented wave ab initio EFG calculations: some methodological warnings

International Nuclear Information System (INIS)

Errico, Leonardo A.; Renteria, Mario; Petrilli, Helena M.

2007-01-01

We discuss some accuracy aspects inherent to ab initio electronic structure calculations in the understanding of nuclear quadrupole interactions. We use the projector augmented wave method to study the electric-field gradient (EFG) at both Sn and O sites in the prototype cases SnO and SnO 2 . The term ab initio is used in the standard context of the also called first principles methods in the framework of the Density Functional Theory. As the main contributions of EFG calculations to problems in condensed matter physics are related to structural characterizations on the atomic scale, we discuss the 'state of the art' on theoretical EFG calculations and make a brief critical review on the subject, calling attention to some fundamental theoretical aspects

Augmented wave ab initio EFG calculations: some methodological warnings

Energy Technology Data Exchange (ETDEWEB)

Errico, Leonardo A. [Departamento de Fisica-IFLP (CONICET), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC67 (1900) La Plata (Argentina); Renteria, Mario [Departamento de Fisica-IFLP (CONICET), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC67 (1900) La Plata (Argentina); Petrilli, Helena M. [Instituto de Fisica-DFMT, Universidade de Sao Paulo, C.P. 66318, 05315-970 Sao Paulo, SP (Brazil)]. E-mail: hmpetril@macbeth.if.usp.br

2007-02-01

We discuss some accuracy aspects inherent to ab initio electronic structure calculations in the understanding of nuclear quadrupole interactions. We use the projector augmented wave method to study the electric-field gradient (EFG) at both Sn and O sites in the prototype cases SnO and SnO{sub 2}. The term ab initio is used in the standard context of the also called first principles methods in the framework of the Density Functional Theory. As the main contributions of EFG calculations to problems in condensed matter physics are related to structural characterizations on the atomic scale, we discuss the 'state of the art' on theoretical EFG calculations and make a brief critical review on the subject, calling attention to some fundamental theoretical aspects.

Microwave-assisted brazing of alumina ceramics for electron tube ...

Indian Academy of Sciences (India)

Vickers microhardness measurement indicated reliable joint performance for the microwave-assisted brazed joints during ... Alumina ceramics are used in wide range of applications due to their .... temperature were recorded by DAQSOFT software in a sep- .... Tubes: Design and Development Capabilities (MTDDC)',.

Raytheon Stirling/pulse Tube Cryocooler Development

Science.gov (United States)

Kirkconnell, C. S.; Hon, R. C.; Kesler, C. H.; Roberts, T.

2008-03-01

The first generation flight-design Stirling/pulse tube "hybrid" two-stage cryocooler has entered initial performance and environmental testing. The status and early results of the testing are presented. Numerous improvements have been implemented as compared to the preceding brassboard versions to improve performance, extend life, and enhance launch survivability. This has largely been accomplished by incorporating successful flight-design features from the Raytheon Stirling one-stage cryocooler product line. These design improvements are described. In parallel with these mechanical cryocooler development efforts, a third generation electronics module is being developed that will support hybrid Stirling/pulse tube and Stirling cryocoolers. Improvements relative to the second generation design relate to improved radiation hardness, reduced parts count, and improved vibration cancellation capability. Progress on the electronics is also presented.

H2 uptake in the Li-dispersed silica nano-tubes

International Nuclear Information System (INIS)

Jin Bae Lee; Soon Chang Lee; Sang Moon Lee; Hae Jin Kim

2006-01-01

Highly ordered Li-dispersed silica nano-tubes were prepared by sol-gel template method for hydrogen storage. Isolated Li-dispersed silica nano-tubes can be easily obtained by removing the AAO template with 2M NaOH. From the XRD study, the Li-dispersed silica nano-tubes showed the amorphous phase with silica frameworks. The uniform length and diameter of Li-dispersed silica nano-tubes could be examined with the electron microscopy studies. The wall thickness and diameter of nano-tubes are about 50-60 nm and 200-400 nm, respectively. The obtained Li-dispersed silica nano-tubes have the hydrogen adsorption capacity 2.25 wt% at 77 K under 47 atm. (authors)

Management of chest drainage tubes after lung surgery.

Science.gov (United States)

Satoh, Yukitoshi

2016-06-01

Since chest tubes have been routinely used to drain the pleural space, particularly after lung surgery, the management of chest tubes is considered to be essential for the thoracic surgeon. The pleural drainage system requires effective drainage, suction, and water-sealing. Another key point of chest tube management is that a water seal is considered to be superior to suction for most air leaks. Nowadays, the most common pleural drainage device attached to the chest tube is the three-bottle system. An electronic chest drainage system has been developed that is effective in standardizing the postoperative management of chest tubes. More liberal use of digital drainage devices in the postoperative management of the pleural space is warranted. The removal of chest tubes is a common procedure occurring almost daily in hospitals throughout the world. Extraction of the tube is usually done at the end of full inspiration or at the end of full expiration. The tube removal technique is not as important as how it is done and the preparation for the procedure. The management of chest tubes must be based on careful observation, the patient's characteristics, and the operative procedures that had been performed.

Superior corrosion resistance properties of TiN-based coatings on Zircaloy tubes in supercritical water

Energy Technology Data Exchange (ETDEWEB)

Khatkhatay, Fauzia [Department of Electrical and Computer Engineering, Texas A and M University, College Station, TX 77843-3128 (United States); Jiao, Liang [Materials Science and Engineering Program, Texas A and M University, College Station, TX 77843-3003 (United States); Jian, Jie [Department of Electrical and Computer Engineering, Texas A and M University, College Station, TX 77843-3128 (United States); Zhang, Wenrui [Materials Science and Engineering Program, Texas A and M University, College Station, TX 77843-3003 (United States); Jiao, Zhijie [Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, MI 48109-2104 (United States); Gan, Jian; Zhang, Hongbin [Idaho National Laboratory, Idaho Falls, ID 83415-6188 (United States); Zhang, Xinghang [Materials Science and Engineering Program, Texas A and M University, College Station, TX 77843-3003 (United States); Department of Mechanical Engineering, Texas A and M University, College Station, TX 77843-3123 (United States); Wang, Haiyan, E-mail: wangh@ece.tamu.edu [Department of Electrical and Computer Engineering, Texas A and M University, College Station, TX 77843-3128 (United States); Materials Science and Engineering Program, Texas A and M University, College Station, TX 77843-3003 (United States)

2014-08-01

Thin films of TiN and Ti{sub 0.35}Al{sub 0.65}N nanocomposite were deposited on polished Zircaloy-4 tubes. After exposure to supercritical water for 48 h, the coated tubes are remarkably intact, while the bare uncoated tube shows severe oxidation and breakaway corrosion. X-ray diffraction patterns, secondary electron images, backscattered electron images, and energy dispersive X-ray spectroscopy data from the tube surfaces and cross-sections show that a protective oxide, formed on the film surface, effectively prevents further oxidation and corrosion to the Zircaloy-4 tubes. This result demonstrates the effectiveness of thin film ceramics as protective coatings under extreme environments.

Equations of state of heavy metals: ab initio approaches; Equations d'etat des metaux lourds: approches ab initio

Energy Technology Data Exchange (ETDEWEB)

Bernard, S.; Jollet, F.; Jomard, G.; Siberchicot, B.; Torrent, M.; Zerah, G.; Amadon, B.; Bouchet, J.; Richard, N.; Robert, G. [CEA Bruyeres-le-Chatel, 91 (France)

2005-07-01

The determination of equations of states of heavy metals through ab initio calculation, i.e. without any adjustable parameter, allows to access to pressure and temperature thermodynamic conditions sometimes inaccessible to experiment. To perform such calculations, density functional theory (DFT) is a good starting point: when electronic densities are homogeneous enough, the local density approximation (LDA) remarkably accounts for thermodynamic properties of heavy metals, such as tantalum, or the light actinides, as well for static properties - equilibrium volume, elastic constants - as for dynamical quantities like phonon spectra. For heavier elements, like neptunium or plutonium, relativistic effects and strong electronic interactions must be taken into account, which requires more sophisticated theoretical approaches. (authors)

Electron transport in all-Heusler Co2CrSi/Cu2CrAl/Co2CrSi device, based on ab-initio NEGF calculations

Science.gov (United States)

Mikaeilzadeh, L.; Pirgholi, M.; Tavana, A.

2018-05-01

Based on the ab-initio non-equilibrium Green's function (NEGF) formalism based on the density functional theory (DFT), we have studied the electron transport in the all-Heusler device Co2CrSi/Cu2CrAl/Co2CrSi. Results show that the calculated transmission spectra is very sensitive to the structural parameters and the interface. Also, we obtain a range for the thickness of the spacer layer for which the MR effect is optimum. Calculations also show a perfect GMR effect in this device.

Microchannel electron multiplier

International Nuclear Information System (INIS)

Beranek, I.; Janousek, L.; Vitovsky, O.

1981-01-01

A microchannel electron multiplier is described for detecting low levels of alpha, beta, soft X-ray and UV radiations. It consists of a glass tube or a system of tubes of various shapes made of common technological glass. The inner tube surface is provided with an active coat with photoemitter and secondary emitter properties. (B.S.)

Composite tube cracking in kraft recovery boilers: A state-of-the-art review

Energy Technology Data Exchange (ETDEWEB)

Singbeil, D.L.; Prescott, R. [Pulp and Paper Research Inst. of Canada, Vancouver, British Columbia (Canada); Keiser, J.R.; Swindeman, R.W. [Oak Ridge National Lab., TN (United States)

1997-07-01

Beginning in the mid-1960s, increasing energy costs in Finland and Sweden made energy recovery more critical to the cost-effective operation of a kraft pulp mill. Boiler designers responded to this need by raising the steam operating pressure, but almost immediately the wall tubes in these new boilers began to corrode rapidly. Test panels installed in the walls of the most severely corroding boiler identified austenitic stainless steel as sufficiently resistant to the new corrosive conditions, and discussions with Sandvik AB, a Swedish tube manufacturer, led to the suggestion that coextruded tubes be used for water wall service in kraft recovery boilers. Replacement of carbon steel by coextruded tubes has solved most of the corrosion problems experienced by carbon steel wall tubes, however, these tubes have not been problem-free. Beginning in early 1995, a multidisciplinary research program funded by the US Department of Energy was established to investigate the cause of cracking in coextruded tubes and to develop improved materials for use in water walls and floors of kraft recovery boilers. One portion of that program, a state-of-the-art review of public- and private-domain documents related to coextruded tube cracking in kraft recovery boilers is reported here. Sources of information that were consulted for this review include the following: tube manufacturers, boiler manufacturers, public-domain literature, companies operating kraft recovery boilers, consultants and failure analysis laboratories, and failure analyses conducted specifically for this project. Much of the information contained in this report involves cracking problems experienced in recovery boiler floors and those aspects of spout and air-port-opening cracking not readily attributable to thermal fatigue. 61 refs.

Electronics for guitarists

CERN Document Server

Dailey, Denton J

2014-01-01

Electronics for Guitarists focuses on analog circuitry, and is written for the guitarist interested in transistor and vacuum tube-based amplifiers. Topics include discrete transistors and diodes, classical filter circuits, and vacuum tube-based amplifiers.

Ab initio theory of charge-carrier conduction in ultrapure organic crystals

NARCIS (Netherlands)

Hannewald, K.; Bobbert, P.A.

2004-01-01

We present an ab initio description of charge-carrier mobilities in organic molecular crystals of high purity. Our approach is based on Holstein's original concept of small-polaron bands but generalized with respect to the inclusion of nonlocal electron-phonon coupling. By means of an explicit

Synthesis of Boron Nano wires, Nano tubes, and Nano sheets

International Nuclear Information System (INIS)

Patel, R.B.; Chou, T.; Iqbal, Z.

2014-01-01

The synthesis of boron nano wires, nano tubes, and nano sheets using a thermal vapor deposition process is reported. This work confirms previous research and provides a new method capable of synthesizing boron nano materials. The materials were made by using various combinations of MgB 2 , Mg(BH 4 ) 2 , MCM-41, NiB, and Fe wire. Unlike previously reported methods, a nanoparticle catalyst and a silicate substrate are not required for synthesis. Two types of boron nano wires, boron nano tubes, and boron nano sheets were made. Their morphology and chemical composition were determined through the use of scanning electron microscopy, transmission electron microscopy, and electron energy loss spectroscopy. These boron-based materials have potential for electronic and hydrogen storage applications.

Electronic structure, thermodynamic properties and hydrogenation of LaPtIn and CePtIn compounds by ab-initio methods

International Nuclear Information System (INIS)

Jezierski, Andrzej; Szytuła, Andrzej

2016-01-01

The electronic structures and thermodynamic properties of LaPtIn and CePtIn are studied by means of ab-initio full-relativistic full-potential local orbital basis (FPLO) method within densities functional (DFT) methodologies. We have also examined the influence of hydrogen on the electronic structure and stability of CePtInH and LaPtInH systems. The positions of the hydrogen atoms have been found from the minimum of the total energy. Our calculations have shown that band structure and topology of the Fermi surfaces changed significantly during the hydrogenation. The thermodynamic properties (bulk modulus, Debye temperatures, constant pressure heat capacity) calculated in quasi-harmonic Debye-Grüneisen model are in a good agreement with the experimental data. We have applied different methods of the calculation of the equation of states (EOS) (Murnaghan, Birch-Murnaghan, Poirier–Tarantola, Vinet). The thermodynamic properties are presented for the pressure 0< P<9 GPa and the temperature range 0< T<300 K. - Highlights: • Full relativistic band structure of LaPtIn and CePtIn. • Fermi surface of LaPtIn, LaPtInH, CePtIn, CePtInH. • Effect of hydrogenation on the electronic structure of LaPtIn and CePtIn. • Thermodynamic properties in the quasi-harmonic Debye-Grüneisen model.

Effect of unlabelled monoclonal antibody (MoAb) on biodistribution of /sup 111/Indium labelled (MoAb)

Energy Technology Data Exchange (ETDEWEB)

Lamki, L M; Murray, J L; Rosenblum, M G; Patt, Y Z; Babaian, Richard; Unger, M W

1988-08-01

We have evaluated immunoscintigraphy in cancer patients using four /sup 111/In-labelled murine monoclonal antibodies (MoAb): 96.5 (anti-P97 of melanoma), ZME-018 (anti-high molecular weight antibody of melanoma), ZCE-025 (anti-CEA for colon cancer) and PAY-276 (anti-prostatic acid phosphatase for prostatic cancer). The effect of increasing the doses of unlabelled MoAb (co-infused with 1 mg labelled MoAb) on the relative body distribution of each labelled MoAb was assessed. Localization in the liver decreased significantly in all cases, with increasing MoAb dose, except for ZME-018. Localization in other organs increased significantly as the liver activity decreased. The spleen activity, however, fell in the case of MoAb ZME-018. Blood-pool activity increased with MoAb dose in all four MoAbs. These findings correlated with the rise in the detection rate of metastases, the plasma half-life, and other pharmacokinetic parameters. However, the dose level at which this correlation occurred varied with each antibody. These data demonstrate the co-infusion of unlabelled MoAb with /sup 111/In-labelled MoAb could alter the organ distribution, pharmacokinetics and tumour uptake in a favourable manner, though the degree to which this occurs depends on the antibody in question.

Preliminary Study on Biosynthesis of Bacterial Nanocellulose Tubes in a Novel Double-Silicone-Tube Bioreactor for Potential Vascular Prosthesis

Directory of Open Access Journals (Sweden)

Feng Hong

2015-01-01

Full Text Available Bacterial nanocellulose (BNC has demonstrated a tempting prospect for applications in substitute of small blood vessels. However, present technology is inefficient in production and BNC tubes have a layered structure that may bring danger after implanting. Double oxygen-permeable silicone tubes in different diameters were therefore used as a tube-shape mold and also as oxygenated supports to construct a novel bioreactor for production of the tubular BNC materials. Double cannula technology was used to produce tubular BNC via cultivations with Acetobacter xylinum, and Kombucha, a symbiosis of acetic acid bacteria and yeasts. The results indicated that Kombucha gave higher yield and productivity of BNC than A. xylinum. Bacterial nanocellulose was simultaneously synthesized both on the inner surface of the outer silicone tube and on the outer surface of the inner silicone tube. Finally, the nano BNC fibrils from two directions formed a BNC tube with good structural integrity. Scanning electron microscopy inspection showed that the tubular BNC had a multilayer structure in the beginning but finally it disappeared and an intact BNC tube formed. The mechanical properties of BNC tubes were comparable with the reported value in literatures, demonstrating a great potential in vascular implants or in functional substitutes in biomedicine.

Preliminary Study on Biosynthesis of Bacterial Nanocellulose Tubes in a Novel Double-Silicone-Tube Bioreactor for Potential Vascular Prosthesis.

Science.gov (United States)

Hong, Feng; Wei, Bin; Chen, Lin

2015-01-01

Bacterial nanocellulose (BNC) has demonstrated a tempting prospect for applications in substitute of small blood vessels. However, present technology is inefficient in production and BNC tubes have a layered structure that may bring danger after implanting. Double oxygen-permeable silicone tubes in different diameters were therefore used as a tube-shape mold and also as oxygenated supports to construct a novel bioreactor for production of the tubular BNC materials. Double cannula technology was used to produce tubular BNC via cultivations with Acetobacter xylinum, and Kombucha, a symbiosis of acetic acid bacteria and yeasts. The results indicated that Kombucha gave higher yield and productivity of BNC than A. xylinum. Bacterial nanocellulose was simultaneously synthesized both on the inner surface of the outer silicone tube and on the outer surface of the inner silicone tube. Finally, the nano BNC fibrils from two directions formed a BNC tube with good structural integrity. Scanning electron microscopy inspection showed that the tubular BNC had a multilayer structure in the beginning but finally it disappeared and an intact BNC tube formed. The mechanical properties of BNC tubes were comparable with the reported value in literatures, demonstrating a great potential in vascular implants or in functional substitutes in biomedicine.

Preliminary Study on Biosynthesis of Bacterial Nanocellulose Tubes in a Novel Double-Silicone-Tube Bioreactor for Potential Vascular Prosthesis

Science.gov (United States)

Wei, Bin; Chen, Lin

2015-01-01

Bacterial nanocellulose (BNC) has demonstrated a tempting prospect for applications in substitute of small blood vessels. However, present technology is inefficient in production and BNC tubes have a layered structure that may bring danger after implanting. Double oxygen-permeable silicone tubes in different diameters were therefore used as a tube-shape mold and also as oxygenated supports to construct a novel bioreactor for production of the tubular BNC materials. Double cannula technology was used to produce tubular BNC via cultivations with Acetobacter xylinum, and Kombucha, a symbiosis of acetic acid bacteria and yeasts. The results indicated that Kombucha gave higher yield and productivity of BNC than A. xylinum. Bacterial nanocellulose was simultaneously synthesized both on the inner surface of the outer silicone tube and on the outer surface of the inner silicone tube. Finally, the nano BNC fibrils from two directions formed a BNC tube with good structural integrity. Scanning electron microscopy inspection showed that the tubular BNC had a multilayer structure in the beginning but finally it disappeared and an intact BNC tube formed. The mechanical properties of BNC tubes were comparable with the reported value in literatures, demonstrating a great potential in vascular implants or in functional substitutes in biomedicine. PMID:26090420

Depiction of Health Effects of Electronic Cigarettes on YouTube.

Science.gov (United States)

Merianos, Ashley L; Gittens, Olivia E; Mahabee-Gittens, E Melinda

2016-01-01

This study was conducted to assess the quantity, quality, and reach of e-cigarette health effects YouTube videos, and to quantify the description of positive and negative e-cigarette health effects and promotional content in each video. Searches for videos were conducted in 2015 using the YouTube search engine, and the top 20 search results by relevance and view count were identified. Videos were classified by educational/medical news, advertising/marketing, and personal/testimonial categories. A coding sheet was used to assess the presence or absence of negative and positive health effects, and promotional content. Of the 320 videos retrieved, only 55 unique videos were included. The majority of videos (46.9%) were educational/medical/news, 29.7% were personal/testimonial, and 23.4% were advertising/marketing. The three most common negative health effects included discussing nicotine, e-cigarettes not being FDA regulated, and known and unknown health consequences related to e-cigarette use. The top positive health effects discussed were how e-cigarettes can help individuals quit smoking, e-cigarettes are healthier than smoking, and e-cigarettes have no smoke or secondhand smoke exposure. It is critical to monitor YouTube health effects content and develop appropriate messages to inform consumers about the risks associated with use while mitigating misleading information presented.

Ab interno trabeculectomy: ultrastructural evidence and early tissue response in a human eye.

Science.gov (United States)

Ferrari, Ettore; Ortolani, Fulvia; Petrelli, Lucia; Contin, Magali; Pognuz, Derri Roman; Marchini, Maurizio; Bandello, Francesco

2007-10-01

To report the results of ultrastructural analysis of the postoperative effects of ab interno trabeculectomy in a human eye. Department of Ophthalmology, Palmanova Hospital, Palmanova, Udine, Italy. A 60-year-old woman with cataract and glaucoma had enucleation for a choroidal melanoma 10 days after ab interno trabeculectomy combined with phacoemulsification. A second ab interno trabeculectomy was performed after enucleation to evaluate the outcomes of the previous trabeculectomy. Light and transmission electron microscopy analyses were performed on samples excised from areas (1) not subjected to a procedure (control samples), (2) that had ab interno trabeculectomy before enucleation, and (3) that had ab interno trabeculectomy immediately after enucleation. Control samples showed normal trabecular features. Semithin sections of all ab interno trabeculectomy samples showed full-thickness removal of trabeculum segments, with Schlemm's canal lumen opening into the anterior chamber and apparent preservation of the adjacent structures. On ultrathin sections of samples that had ab interno trabeculectomy before enucleation, the endothelium lining the outer wall of Schlemm's canal and other angle components showed intact ultrastructural features. In trabecular beams that were not removed, the extracellular matrix appeared to have maintained its fine texture and was free of activated fibroblasts or leucocyte infiltrates. Observations confirm that ab interno trabeculectomy causes direct communication between Schlemm's canal lumen and the anterior chamber in vivo and immediately after enucleation during the early postoperative period. The absence of an evident inflammatory reaction in the examined case should be considered with caution because of possible tumor-induced immune suppression.

Propagation of atmospheric-pressure ionization waves along the tapered tube

Science.gov (United States)

Xia, Yang; Wang, Wenchun; Liu, Dongping; Yan, Wen; Bi, Zhenhua; Ji, Longfei; Niu, Jinhai; Zhao, Yao

2018-02-01

Gas discharge in a small radius dielectric tube may result in atmospheric pressure plasma jets with high energy and density of electrons. In this study, the atmospheric pressure ionization waves (IWs) were generated inside a tapered tube. The propagation behaviors of IWs inside the tube were studied by using a spatially and temporally resolved optical detection system. Our measurements show that both the intensity and velocity of the IWs decrease dramatically when they propagate to the tapered region. After the taper, the velocity, intensity, and electron density of the IWs are improved with the tube inner diameter decreasing from 4.0 to 0.5 mm. Our analysis indicates that the local gas conductivity and surface charges may play a role in the propagation of the IWs under such a geometrical constraint, and the difference in the dynamics of the IWs after the taper can be related to the restriction in the size of IWs.

Beam tube vacuum in future superconducting proton colliders

International Nuclear Information System (INIS)

Turner, W.

1994-10-01

The beam tube vacuum requirements in future superconducting proton colliders that have been proposed or discussed in the literature -- SSC, LHC, and ELN -- are reviewed. The main beam tube vacuum problem encountered in these machines is how to deal with the magnitude of gas desorption and power deposition by synchrotron radiation while satisfying resistivity, impedance, and space constraints in the cryogenic environment of superconducting magnets. A beam tube vacuum model is developed that treats photodesorption of tightly bound H, C, and 0, photodesorption of physisorbed molecules, and the isotherm vapor pressure of H 2 . Experimental data on cold tube photodesorption experiments are reviewed and applied to model calculations of beam tube vacuum performance for simple cold beam tube and liner configurations. Particular emphasis is placed on the modeling and interpretation of beam tube photodesorpiion experiments at electron synchrotron light sources. The paper also includes discussion of the constraints imposed by beam image current heating, the growth rate of the resistive wall instability, and single-bunch instability impedance limits

An investigation on mechanical property of commercial copper tube to aluminium 2025 tube plate by FWTPET process

Energy Technology Data Exchange (ETDEWEB)

Kannan, S., E-mail: kannan.dgl201127@gmail.com [Department of Mechanical Engineering and Mining Machinery Engineering, Indian Institute of Technology (ISM), Dhanbad, Jharkhand 826004 (India); Senthil Kumaran, S., E-mail: sskumaran@ymail.com [Research and Development Center, Department of Mechanical Engineering, RVS Educational Trust' s Group of Institutions, RVS School of Engineering and Technology, Dindigul, Tamilnadu 624005 (India); Kumaraswamidhas, L.A., E-mail: lakdhas1978@gmail.com [Department of Mechanical Engineering and Mining Machinery Engineering, Indian Institute of Technology (ISM), Dhanbad, Jharkhand 826004 (India)

2016-07-05

Frictional welding of tube to tube plate by external tool (FWTPET) posses wide spread industrial in mass production process for joint similar and dissimilar materials. Frictional welding process allows welding of some materials that are exceptionally hard to fusion weld. The good quality joint between the tube and tube plate is achieved by selecting the proper process parameter. In this present research, the frictional welding is done between the Aluminium 2025 tube plate and commercial copper tube possessing a clearance fit of 0.1 mm between tube and hole. In this study, two conditions were considered while handing out this experiment. The condiction1 is tube without holes [WOH] and condition 2 is tube with holes [WH] on the tube circumference. In total, twenty seven work pieces have been considered separately for both conditions and the mechanical property such as compression strength and hardness value has been measured for the both set of work piece in two conditions to analysis the joint strength of the welding process. Taguchi L{sub 27} orthogonal array has been used in this process to identify the process parameter which influences the joint strength of the welded samples. ANOVA method is used to calculate the percentage of contribution by each process parameter which influences the better joint strength. Genetic algorithm is used to authenticate the outcome obtained from the both experimental value and optimization value. Scanning Electron Microscope (SEM) and Energy-dispersive X-ray analysis (EDX) has been performed to probe microstructures and chemical compositions for work piece without holes which has higher mechanical property. - Highlights: • FWTPET for dissimilar metals commercial copper tube and Al 2025 tube plate. • The hardness value for tube without holes are 180.988 Hv. • The compression strength for tube without holes are 376.05 MPa. • SEM confirm heat production is done to melt parent metal by diffusion process. • EDX prove no trace

Hierarchically structured nanoporous carbon tubes for high pressure carbon dioxide adsorption

Directory of Open Access Journals (Sweden)

Julia Patzsch

2017-05-01

Full Text Available Mesoscopic, nanoporous carbon tubes were synthesized by a combination of the Stoeber process and the use of electrospun macrosized polystyrene fibres as structure directing templates. The obtained carbon tubes have a macroporous nature characterized by a thick wall structure and a high specific surface area of approximately 500 m²/g resulting from their micro- and mesopores. The micropore regime of the carbon tubes is composed of turbostratic graphitic areas observed in the microstructure. The employed templating process was also used for the synthesis of silicon carbide tubes. The characterization of all porous materials was performed by nitrogen adsorption at 77 K, Raman spectroscopy, infrared spectroscopy, thermal gravimetric analysis (TGA, scanning electron microscopy (SEM as well as transmission electron microscopy (TEM. The adsorption of carbon dioxide on the carbon tubes at 25 °C at pressures of up to 30 bar was studied using a volumetric method. At 26 bar, an adsorption capacity of 4.9 mmol/g was observed. This is comparable to the adsorption capacity of molecular sieves and vertically aligned carbon nanotubes. The high pressure adsorption process of CO2 was found to irreversibly change the microporous structure of the carbon tubes.

Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

International Nuclear Information System (INIS)

Hay, P.J.; Wadt, W.R.

1985-01-01

Ab initio effective core potentials (ECP's) have been generated to replace the Coulomb, exchange, and core-orthogonality effects of the chemically inert core electron in the transition metal atoms Sc to Hg. For the second and third transition series relative ECP's have been generated which also incorporate the mass--velocity and Darwin relativistic effects into the potential. The ab initio ECP's should facilitate valence electron calculations on molecules containing transition-metal atoms with accuracies approaching all-electron calculations at a fraction of the computational cost. Analytic fits to the potentials are presented for use in multicenter integral evaluation. Gaussian orbital valence basis sets are developed for the (3d,4s,4p), (4d,5s,5p), and (5d,6s,6p) orbitals of the first, second, and third transition series atoms, respectively. All-electron and valence-electron atomic excitation energies are also compared for the low-lying states of Sc--Hg, and the valence-electron calculations are found to reproduce the all-electron excitation energies (typically within a few tenths of an eV)

Static, dynamic and electronic properties of expanded fluid mercury in the metal-nonmetal transition range. An ab initio study

International Nuclear Information System (INIS)

CalderIn, L; Gonzalez, L E; Gonzalez, D J

2011-01-01

Fluid Hg undergoes a metal-nonmetal (M-NM) transition when expanded toward a density of around 9 g cm -3 . We have performed ab initio molecular dynamics simulations for several thermodynamic states around the M-NM transition range and the associated static, dynamic and electronic properties have been analyzed. The calculated static structure shows a good agreement with the available experimental data. It is found that the volume expansion decreases the number of nearest neighbors from 10 (near the triple point) to around 8 at the M-NM transition region. Moreover, these neighbors are arranged into two subshells and the decrease in the number of neighbors occurs in the inner subshell. The calculated dynamic structure factors agree fairly well with their experimental counterparts obtained by inelastic x-ray scattering experiments, which display inelastic side peaks. The derived dispersion relation exhibits some positive dispersion for all the states, although its value around the M-NM transition region is not as marked as suggested by the experiment. We have also calculated the electronic density of states, which shows the appearance of a gap at a density of around 8.3 g cm -3 . (paper)

Preparation and characterization of ABS/anhydrous cobalt chloride composites

Science.gov (United States)

Shao, Chengli; Shang, Peng; Mao, Yapeng; Li, Qiuying; Wu, Chifei

2018-01-01

Anhydrous cobalt chloride (CoCl2) particles filled acrylonitrile-butadiene-styrene (ABS) composites were successfully prepared and investigated. A strong interfacial interaction between CoCl2 particles and ABS matrix was generated by heat pressing at 190 °C for 15 min. SEM results demonstrated that the particles were dispersed uniformly in the matrix. Fourier transform infrared, x-ray photoelectron spectroscopy and electron spin resonance were used for the investigation of the coordination reaction. The interfacial interaction resulted from a solid-state coordination reaction between nitrile groups (-CN) and cobalt ions (Co2+), leading to an increase in mechanical properties and glass transition temperature. Moreover, heat deflection temperatures were measured and proved to achieve an improvement of 30.6 °C when the CoCl2 content was 7 wt%.

Homology of ab1 and ab3 monoclonal antibodies that neutralize Semliki Forest virus

NARCIS (Netherlands)

Fernandez, IM; Bos, NA; Harmsen, M; Verheul, AFM; Snippe, H; Kraaijeveld, CA

2001-01-01

A noninternal image monoclonal antiidiotypic antibody (ab2 mAb), designated 1,13A321, that had proved its efficacy as vaccine against infection with Semliki Forest virus (SFV) in BALB/c mice, was used as immunogen to generate a panel of SFV-neutralizing monoclonal anti-anti-idiotypic antibodies (ab3

Study of drift tube resolution using numerical simulations

International Nuclear Information System (INIS)

Lundin, M.C.

1990-01-01

The results off a simulation of straw tube detector response are presented. These gas ionization detectors and the electronics which must presumably go along with them are characterized in a simple but meaningful manner. The physical processes which comprise the response of the individual straw tubes are broken down and examined in detail. Different parameters of the simulation are varied and resulting predictions of drift tube spatial resolution are shown. In addition, small aspects of the predictions are compared to recent laboratory results, which can be seen as a measure of the simulation's usefulness. 10 refs., 8 figs

Runaway electrons and magnetic island confinement

International Nuclear Information System (INIS)

Boozer, Allen H.

2016-01-01

The breakup of magnetic surfaces is a central feature of ITER planning for the avoidance of damage due to runaway electrons. Rapid thermal quenches, which lead to large accelerating voltages, are thought to be due to magnetic surface breakup. Impurity injection to avoid and to mitigate both halo and runaway electron currents utilizes massive gas injection or shattered pellets. The actual deposition is away from the plasma center, and the breakup of magnetic surfaces is thought to spread the effects of the impurities across the plasma cross section. The breakup of magnetic surfaces would prevent runaway electrons from reaching relativistic energies were it not for the persistence of non-intercepting flux tubes. These are tubes of magnetic field lines that do not intercept the walls. In simulations and in magnetic field models, non-intercepting flux tubes are found to persist near the magnetic axis and in the cores of magnetic islands even when a large scale magnetic surface breakup occurs. As long as a few magnetic surfaces reform before all of the non-intercepting flux tubes dissipate, energetic electrons confined and accelerated in these flux tubes can serve as the seed electrons for a transfer of the overall plasma current from thermal to relativistic carriers. The acceleration of electrons is particularly strong because of the sudden changes in the poloidal flux that naturally occur in a rapid magnetic relaxation. The physics of magnetic islands as non-intercepting flux tubes is studied. Expressions are derived for (1) the size of islands required to confine energetic runaway electrons, (2) the accelerating electric field in an island, (3) the increase or reduction in the size of an island by the runaway electron current, (4) the approximate magnitude of the runaway current in an island, and (5) the time scale for the evolution of an island.

Runaway electrons and magnetic island confinement

Energy Technology Data Exchange (ETDEWEB)

Boozer, Allen H., E-mail: ahb17@columbia.edu [Columbia University, New York, New York 10027 (United States)

2016-08-15

The breakup of magnetic surfaces is a central feature of ITER planning for the avoidance of damage due to runaway electrons. Rapid thermal quenches, which lead to large accelerating voltages, are thought to be due to magnetic surface breakup. Impurity injection to avoid and to mitigate both halo and runaway electron currents utilizes massive gas injection or shattered pellets. The actual deposition is away from the plasma center, and the breakup of magnetic surfaces is thought to spread the effects of the impurities across the plasma cross section. The breakup of magnetic surfaces would prevent runaway electrons from reaching relativistic energies were it not for the persistence of non-intercepting flux tubes. These are tubes of magnetic field lines that do not intercept the walls. In simulations and in magnetic field models, non-intercepting flux tubes are found to persist near the magnetic axis and in the cores of magnetic islands even when a large scale magnetic surface breakup occurs. As long as a few magnetic surfaces reform before all of the non-intercepting flux tubes dissipate, energetic electrons confined and accelerated in these flux tubes can serve as the seed electrons for a transfer of the overall plasma current from thermal to relativistic carriers. The acceleration of electrons is particularly strong because of the sudden changes in the poloidal flux that naturally occur in a rapid magnetic relaxation. The physics of magnetic islands as non-intercepting flux tubes is studied. Expressions are derived for (1) the size of islands required to confine energetic runaway electrons, (2) the accelerating electric field in an island, (3) the increase or reduction in the size of an island by the runaway electron current, (4) the approximate magnitude of the runaway current in an island, and (5) the time scale for the evolution of an island.

Ab initio calculation of tensile strength in iron

Czech Academy of Sciences Publication Activity Database

Friák, Martin; Šob, Mojmír; Vitek, V.

2003-01-01

Roč. 83, 31-34 (2003), s. 3529-3537 ISSN 1478-6435. [Multiscale Materials Modelling: Working Theory for Industry /1./. London, 17.06.2002-20.06.2002] R&D Projects: GA AV ČR IAA1041302; GA ČR GA202/03/1351; GA MŠk OC 523.90 Institutional research plan: CEZ:AV0Z2041904 Keywords : ab initio calculations * electronic structure * theoretical tensile strength Subject RIV: BM - Solid Matter Physics ; Magnetism

Diode laser surgery. Ab interno and ab externo versus conventional surgery in rabbits.

Science.gov (United States)

Karp, C L; Higginbotham, E J; Edward, D P; Musch, D C

1993-10-01

Fibroblastic proliferation of subconjunctival tissues remains a primary mechanism of failure in filtration surgery. Minimizing the surgical manipulation of episcleral tissues may reduce scarring. Laser sclerostomy surgery involves minimal tissue dissection, and is gaining attention as a method of potentially improving filter duration in high-risk cases. Twenty-five New Zealand rabbits underwent filtration surgery in one eye, and the fellow eye remained as the unoperated control. Ten rabbits underwent ab externo diode laser sclerostomy surgery, ten underwent ab interno diode sclerostomy surgery, and five had posterior sclerostomy procedures. Filtration failure was defined as a less-than-4-mmHg intraocular pressure (IOP) difference between the operative and control eyes. The mean time to failure for the ab externo, ab interno, and conventional posterior sclerostomy techniques measured 17.4 +/- 11.5, 13.1 +/- 6.7, and 6.0 +/- 3.1 days, respectively. In a comparison of the laser-treated groups with the conventional procedure, the time to failure was significantly longer (P = 0.02) for the ab externo filter. The mean ab interno sclerostomy duration was longer than the posterior lip procedure, but this difference was not statistically significant (P = 0.15). The overall level of IOP reduction was similar in the three groups. These data suggest that diode laser sclerostomy is a feasible technique in rabbits, and the ab externo approach resulted in longer filter duration than the conventional posterior lip procedure in this model.

''High-power microwave'' tubes: In the laboratory and on-line

International Nuclear Information System (INIS)

Caryotakis, G.

1994-01-01

The possibility of incapacitating the electronic circuits of hostile equipment with high-energy microwave pulses has created a demand for microwave tubes capable of very high peak pulsed powers. Experimentalists, primarily from the plasma physics community, have been working in this field, dubbed High-Power Microwave or HPM. Separately, research in high-energy physics requires electron-positron colliders with energies approaching 1 trillion electron-volts (1 terra-electron-volt, or TeV). Such accelerators must be powered by microwave sources that are very similar to some that are proposed for the HPM application. The paper points out that for these tubes to be used on-line in the manner intended, they must be designed and built to operate at a very high internal vacuum, which is not the case for many of the HPM laboratory projects. The development of a particular klystron at the Stanford Linear Accelerator Center is described in detail in order to illustrate the need for special facilities and strong Quality Control. Should the Defense requirements for HPM survive the end of the cold war, an effort should be made to coordinate the tube development activities serving these two widely disparate applications

Isolation and Characterization of a Virulent Bacteriophage AB1 of Acinetobacter baumannii

Directory of Open Access Journals (Sweden)

Jia Shiru

2010-04-01

Full Text Available Abstract Background Acinetobacter baumannii is an emerging nosocomial pathogen worldwide with increasing prevalence of multi-drug and pan-drug resistance. A. baumannii exists widely in natural environment, especially in health care settings, and has been shown difficult to be eradicated. Bacteriophages are often considered alternative agent for controlling bacterial infection and contamination. In this study, we described the isolation and characterization of one virulent bacteriophage AB1 capable of specifically infecting A. baumannii. Results A virulent bacteriophage AB1, specific for infecting a clinical strain A. baumannii KD311, was first isolated from marine sediment sample. Restriction analysis indicated that phage AB1 was a dsDNA virus with an approximate genome size of 45.2 kb to 46.9 kb. Transmission electron microscopy showed that phage AB1 had an icosahedral head with a non-contractile tail and collar or whisker structures, and might be tentatively classified as a member of the Siphoviridae family. Proteomic pattern of phage AB1, generated by SDS-PAGE using purified phage particles, revealed five major bands and six minor bands with molecular weight ranging from 14 to 80 kilo-dalton. Also determined was the adsorption rate of phage AB1 to the host bacterium, which was significantly enhanced by addition of 10 mM CaCl2. In a single step growth test, phage AB1 was shown having a latent period of 18 minutes and a burst size of 409. Moreover, pH and thermal stability of phage AB1 were also investigated. At the optimal pH 6.0, 73.2% of phages survived after 60 min incubation at 50°C. When phage AB1 was used to infect four additional clinical isolates of A. baumannii, one clinical isolate of Stenotrophomonas maltophilia, and Pseudomonas aeruginosa lab strains PAK and PAO1, none of the tested strains was found susceptible, indicating a relatively narrow host range for phage AB1. Conclusion Phage AB1 was capable of eliciting efficient lysis

Single chest tube drainage is superior to double chest tube drainage after lobectomy: a meta-analysis.

Science.gov (United States)

Zhou, Dong; Deng, Xu-Feng; Liu, Quan-Xing; Chen, Qian; Min, Jia-Xin; Dai, Ji-Gang

2016-05-27

In this meta-analysis, we conducted a pooled analysis of clinical studies comparing the efficacy of single chest tube versus double chest tube after a lobectomy. According to the recommendations of the Cochrane Collaboration, we established a rigorous study protocol. We performed a systematic electronic search of the PubMed, Embase, Cochrane Library and Web of Science databases to identify articles to include in our meta-analysis. A literature search was performed using relevant keywords. A meta-analysis was performed using RevMan© software. Five studies, published between 2003 and 2014, including 630 patients (314 patients with a single chest tube and 316 patients with a double chest tube), met the selection criteria. From the available data, the patients using a single tube demonstrated significantly decreased postoperative pain [weighted mean difference [WMD] -0.60; 95 % confidence intervals [CIs] -0.68-- 0.52; P tube after a pulmonary lobectomy. However, there were no significant differences in postoperative complications [OR 0.91; 95 % CIs 0.57-1.44; P = 0.67] and re-drainage rates [OR 0.81; 95 % CIs 0.42-1.58; P = 0.54]. Our results showed that a single-drain method is effective, reducing postoperative pain, hospitalization times and duration of drainage in patients who undergo a lobectomy. Moreover, the single-drain method does not increase the occurrence of postoperative complications and re-drainage rates.

Depiction of Health Effects of Electronic Cigarettes on YouTube

Science.gov (United States)

Merianos, Ashley L.; Gittens, Olivia E.; Mahabee-Gittens, E. Melinda

2016-01-01

Background This study was conducted to assess the quantity, quality, and reach of e-cigarette health effects YouTube videos, and to quantify the description of positive and negative e-cigarette health effects and promotional content in each video. Method Searches for videos were conducted in 2015 using the YouTube search engine, and the top 20 search results by relevance and view count were identified. Videos were classified by educational/medical news, advertising/marketing, and personal/testimonial categories. A coding sheet was used to assess the presence or absence of negative and positive health effects, and promotional content. Results Of the 320 videos retrieved, only 55 unique videos were included. The majority of videos (46.9%) were educational/medical/news, 29.7% were personal/testimonial, and 23.4% were advertising/marketing. The three most common negative health effects included discussing nicotine, e-cigarettes not being FDA regulated, and known and unknown health consequences related to e-cigarette use. The top positive health effects discussed were how e-cigarettes can help individuals quit smoking, e-cigarettes are healthier than smoking, and e-cigarettes have no smoke or secondhand smoke exposure. Conclusions It is critical to monitor YouTube health effects content and develop appropriate messages to inform consumers about the risks associated with use while mitigating misleading information presented. PMID:28217030

Electron beam welding of heat exchangers

International Nuclear Information System (INIS)

Chergov, I.V.; Jarinov, V.I.; Minine, V.A.

1983-01-01

For a long time neither qualitative, nor quantitative criteria have been available that would have allowed choosing the most suitable welding techniques from the three stated below: 1) electron gun rotates relative to stationary tube; 2) electron beam is magnetically deviated relative to stationary tube; 3) permanent deviation magnet is rotated mechanically relative to stationary tube and gun. To our experience, the 2nd technique is most promising when welding 16x1.5 diameter stainless tubes. The e-b welds are vulnerable to root defects. With welding done in a movable manner, the root defect area will be found to locate in the tube plate body and, hence, the weldment, as a whole, will not be impaired [fr

Substitution of photomultiplier tubes by photodiodes

International Nuclear Information System (INIS)

Teixeira, D.L.

1990-04-01

The application of Si semiconductors, either of the conventional or the avalanche type, as light amplifiers in radiation detection, has been studied aiming the substitution of photomultiplier (PM) tubes by photodiodes. The objective of this work is to compare the response of photodiodes and PM tubes when coupled to scintillation crystals. A Hamamatsu Si photodiode, model S 1337-66 B Q, was coupled to a Harshaw NaI (TI) scintillation crystal of window diameter equal to 25,4 mm. Its performance was evaluated by specially designed associated electronics, compatible with the photodiode characteristics. X-ray beams from 30 to 111 KeV were used to determine the response and the repeatability of the scintillator-photodiode and the scintillator-PM tube systems. The repeatability was found to be within 0,27% for the photodiode and 0,57% for the PM tube. This work confirmed that photodiodes can be used as light amplifiers, provided their characteristics, such as light spectrum response, are considered. It also shows that further studies are necessary in order to identify the applications in radiation detection where PM tubes might be replaced by photodiodes. (author)

Study of wide band-gap crystal LiCaAlF6 by IR-reflection spectroscopy and ab initio calculations

International Nuclear Information System (INIS)

Novikova, N.N.; Klimin, S.A.; Mavrin, B.N.

2017-01-01

Polarized IR-reflection spectra and results of ab initio calculations of vibrational and electronic properties of LiCaAlF6 single crystal are presented. It is shown that the crystal band gap is direct. Experimental and theoretical parameters are obtained for dipole-active and all phonons, respectively, including silent modes. Experimental IR-reflection and Raman spectra are well described in the frame of results obtained by ab initio calculations. The peculiarities are discussed concerning the structure of electronic bands, the interatomic interactions, the character of lattice vibrations, and the phonon dispersion.

Composition of plastics from waste electrical and electronic equipment (WEEE) by direct sampling

International Nuclear Information System (INIS)

Martinho, Graça; Pires, Ana; Saraiva, Luanha; Ribeiro, Rita

2012-01-01

Highlights: ► The article shows WEEE plastics characterization from a recycling unit in Portugal. ► The recycling unit has low machinery, with hand sorting of plastics elements. ► Most common polymers are PS, ABS, PC/ABS, HIPS and PP. ► Most plastics found have no identification of plastic type or flame retardants. ► Ecodesign is still not practiced for EEE, with repercussions in end of life stage. - Abstract: This paper describes a direct analysis study carried out in a recycling unit for waste electrical and electronic equipment (WEEE) in Portugal to characterize the plastic constituents of WEEE. Approximately 3400 items, including cooling appliances, small WEEE, printers, copying equipment, central processing units, cathode ray tube (CRT) monitors and CRT televisions were characterized, with the analysis finding around 6000 kg of plastics with several polymer types. The most common polymers are polystyrene, acrylonitrile–butadiene–styrene, polycarbonate blends, high-impact polystyrene and polypropylene. Additives to darken color are common contaminants in these plastics when used in CRT televisions and small WEEE. These additives can make plastic identification difficult, along with missing polymer identification and flame retardant identification marks. These drawbacks contribute to the inefficiency of manual dismantling of WEEE, which is the typical recycling process in Portugal. The information found here can be used to set a baseline for the plastics recycling industry and provide information for ecodesign in electrical and electronic equipment production.

Handbook of Supersonic Aerodynamics. Section 18. Shock Tubes

Science.gov (United States)

1959-12-01

u) a 2 p. The ab-ve concept is illustrated in Fig. 2.1-1. Consider a piston held by a peg in the duct as shown. At t = 0 the peg is released and the...8217a.. L..- LaL 142 Performance of Simple Constant-Area Shock Tubes Fig. 2.1-1 peg (B) (A) Piston 7 t /PB> PA T T o - Duct of Uniform Cross-Section...3.679 3 4358 3. 100 3 5876 3.825 1 3350 2622 1 4700 3.663 2 4800 3.034 4 5893 3.794-3.819 3 4105 2576 3 4798 3.65b 3 5000 3.062 2 b140 3.815 1 4280 2574 2

Water tubing-related injuries treated in US emergency departments, 1991-2009.

Science.gov (United States)

Heinsimer, Kevin R; Nelson, Nicolas G; Roberts, Kristin J; McKenzie, Lara B

2013-02-01

The objective was to describe the patterns and mechanisms of water tubing-related injuries treated in U.S. emergency departments. The National Electronic Injury Surveillance System was used to examine cases of water tubing-related injuries. Sample weights were used to calculate national estimates of water tubing-related injuries. Analyses were conducted in 2010. From 1991-2009 an estimated 69,471 injuries were treated in US emergency departments for water tubing-related injuries. The annual number of cases increased 250% over the 19-year study period (P tubing-related injuries differ for children and adults. Research is needed to determine how best to reduce these injuries.

The different electron transport of two nanotubes incorporated in working electrode of dye-sensitized solar cells

Energy Technology Data Exchange (ETDEWEB)

Zhang, Xiaobo, E-mail: zhangxiaobo@chnu.edu.cn [School of Physics, Huaibei Normal University, Huaibei 235000, Anhui (China); Eco-Materials and Renewable Energy Research Centre (ERERC), Nanjing University, Nanjing 210093 (China); Tian, Hanmin; Wang, Xiangyan; Xue, Guogang; Tian, Zhipeng; Zhang, Jiyuan; Yuan, Shikui [Eco-Materials and Renewable Energy Research Centre (ERERC), Nanjing University, Nanjing 210093 (China); Yu, Tao; Zou, Zhigang [Eco-Materials and Renewable Energy Research Centre (ERERC), Nanjing University, Nanjing 210093 (China); National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China)

2013-11-25

Highlights: •Two TiO{sub 2} nanotubes are separately incorporated in working electrode of DSSCs. •The 6-μm-tubes incorporation improves electron transport in the cell. •The 1-μm-tubes incorporation impedes electron transport in the cell. •Both 1-D electron diffusion and nanotube percolation promote electron transport. •Electron residing at the end of 1-μm-tubes maybe impedes electron transport. -- Abstract: Two different-length (6 μm and 1 μm) TiO{sub 2} nanotubes were prepared and incorporated in working electrode of dye-sensitized solar cells (DSSCs). The analyses of the electrochemical impedance spectra of cells demonstrate that, the electron transport resistance R{sub w} decreases and increases separately to 0.3 Ω in 6-μm-tubes-cell and to 15.1 Ω in 1-μm-tubes-cell comparing with that 1.4 Ω in P25-cell, reflecting the improved electron transport in 6-μm-tubes-cell and impeded electron transport in 1-μm-tubes-cell. The reason is ascribed to the different electron transport in working electrode due to the incorporation of nanotubes. For the 6-μm-tubes incorporation, both 1-D electron diffusion along nanotubes and nanotube percolation improve electron transport in working electrode, but they cannot improve electron transport for the 1-μm-tubes incorporation. On the contrary, the 1-μm-tubes incorporation may impede electron transport because of electron residing occurring seriously at the end of 1-μm-tubes. The results of this work will help to understand the specific nature of electron transport in TiO{sub 2} nanotubes in DSSCs.

Biosorption of Acid Blue 290 (AB 290) and Acid Blue 324 (AB 324) dyes on Spirogyra rhizopus

International Nuclear Information System (INIS)

Ozer, Ayla; Akkaya, Goenuel; Turabik, Meral

2006-01-01

In this study, the biosorption of Acid Blue 290 and Acid Blue 324 on Spirogyra rhizopus, a green algae growing on fresh water, was studied with respect to initial pH, temperature, initial dye concentration and biosorbent concentration. The optimum initial pH and temperature values for AB 290 and AB 324 biosorption were found to be 2.0, 30 deg. C and 3.0, 25 deg. C, respectively. It was observed that the adsorbed AB 290 and AB 324 amounts increased with increasing the initial dye concentration up to 1500 and 750 mg/L, respectively. The Langmuir, Freundlich, Redlich-Peterson and Koble-Corrigan isotherm models were applied to the experimental equilibrium data and the isotherm constants were determined by using Polymath 4.1 software. The monolayer coverage capacities of S. rhizopus for AB 290 and AB 324 dyes were found as 1356.6 mg/g and 367.0 mg/g, respectively. The intraparticle diffusion model and the pseudo-second order kinetic model were applied to the experimental data in order to describe the removal mechanism of these acidic dyes by S. rhizopus. The pseudo-second order kinetic model described very well the biosorption kinetics of AB 290 and AB 324 dyes. Thermodynamic studies showed that the biosorption of AB 290 and AB 324 on S. rhizopus was exothermic in nature

Analytical theory of frequency-multiplying gyro-traveling-wave-tubes

International Nuclear Information System (INIS)

Nusinovich, G.S.; Chen, W.; Granatstein, V.L.

2001-01-01

The theory is developed which describes analytically the gain and bandwidth in frequency-multiplying gyro-traveling-wave-tubes. In this theory the input waveguide is considered in the small-signal approximation. Then, in the drift region separating the input and output waveguides, the electron ballistic bunching evolves which causes the appearance in the electron current density of the harmonics of the signal frequency. The excitation of the output waveguide by one of these harmonics is considered in a specified current approximation. This makes the analytical study of a large-signal operation possible. The theory is illustrated by using it to analyze the performance of an existing experimental tube

On the impact of `smart tyres' on existing ABS/EBD control systems

Science.gov (United States)

Cheli, Federico; Leo, Elisbetta; Melzi, Stefano; Sabbioni, Edoardo

2010-12-01

The paper focuses on the possibility of enhancing the performances of the ABS (Antilock Braking System)/EBD (electronic braking distribution) control system by using the additional information provided by 'smart tyres' (i.e. tyres with embedded sensors and digital-computing capability). In particular, on the basis of previous works [Braghin et al., Future car active controls through the measurement of contact forces and patch features, Veh. Syst. Dyn. 44 (2006), pp. 3-13], the authors assumed that these components should be able to provide estimates for the normal loads acting on the four wheels and for the tyre-road friction coefficient. The benefits produced by the introduction of these additional channels into the existing ABS/EBD control logic were evaluated through simulations carried out with a validated 14 degrees of freedom (dofs) vehicle + ABS/EBD control logic numerical model. The performance of the ABS control system was evaluated through a series of braking manoeuvres on straight track focusing the attention on μ -jump conditions, while the performance of the EBD control system was assessed by means of braking manoeuvres carried out considering several weight distributions.

Phonon limited electronic transport in Pb

Science.gov (United States)

Rittweger, F.; Hinsche, N. F.; Mertig, I.

2017-09-01

We present a fully ab initio based scheme to compute electronic transport properties, i.e. the electrical conductivity σ and thermopower S, in the presence of electron-phonon interaction. We explicitly investigate the \

Revealing strategies of quorum sensing in Azospirillum brasilense strains Ab-V5 and Ab-V6.

Science.gov (United States)

Fukami, Josiane; Abrantes, Julia Laura Fernandes; Del Cerro, Pablo; Nogueira, Marco Antonio; Ollero, Francisco Javier; Megías, Manuel; Hungria, Mariangela

2018-01-01

Azospirillum brasilense is an important plant-growth promoting bacterium (PGPB) that requires several critical steps for root colonization, including biofilm and exopolysaccharide (EPS) synthesis and cell motility. In several bacteria these mechanisms are mediated by quorum sensing (QS) systems that regulate the expression of specific genes mediated by the autoinducers N-acyl-homoserine lactones (AHLs). We investigated QS mechanisms in strains Ab-V5 and Ab-V6 of A. brasilense, which are broadly used in commercial inoculants in Brazil. Neither of these strains carries a luxI gene, but there are several luxR solos that might perceive AHL molecules. By adding external AHLs we verified that biofilm and EPS production and cell motility (swimming and swarming) were regulated via QS in Ab-V5, but not in Ab-V6. Differences were observed not only between strains, but also in the specificity of LuxR-type receptors to AHL molecules. However, Ab-V6 was outstanding in indole acetic acid (IAA) synthesis and this molecule might mimic AHL signals. We also applied the quorum quenching (QQ) strategy, obtaining transconjugants of Ab-V5 and Ab-V6 carrying a plasmid with acyl-homoserine lactonase. When maize (Zea mays L.) was inoculated with the wild-type and transconjugant strains, plant growth was decreased with the transconjugant of Ab-V5-confirming the importance of an AHL-mediated QS system-but did not affect plant growth promotion by Ab-V6.

Transmission efficiency of neutron guide tube with alignment errors

International Nuclear Information System (INIS)

Kawabata, Yuji; Suzuki, Masatoshi; Sakamoto, Masanobu; Harami, Taikan; Takahashi, Hidetake; Onishi, Nobuaki

1990-01-01

The experimental studies on the neutron transmission efficiencies of neutron guide tubes were carried out by using thermal neutrons from the JAERI electron linac. The neutron guide tube facility on a large scale have been planned on the reconstructed JRR-3 in JAERI. The neutron efficiencies of the 1/10 scale neutron guide tube, which is 2 mm width and 1.8 m length, with and without appreciable alignment errors were studied to evaluate the efficiencies of the planned ones. Calculated results by the Neutron Guide Tube Analysis Code 'NEUGT' were also assessed by these neutron experiments. The experimental results agree well with the calculated results by 'NEUGT' even with alignment errors. From this experimental study, the efficiency of the planned neutron guide tubes is estimated to be good enough for the neutron beam experiments. (author)

(4)He Thermophysical Properties: New Ab Initio Calculations.

Science.gov (United States)

Hurly, John J; Mehl, James B

2007-01-01

Since 2000, atomic physicists have reduced the uncertainty of the helium-helium "ab initio" potential; for example, from approximately 0.6 % to 0.1 % at 4 bohr, and from 0.8 % to 0.1 % at 5.6 bohr. These results led us to: (1) construct a new inter-atomic potential ϕ 07, (2) recalculate values of the second virial coefficient, the viscosity, and the thermal conductivity of (4)He from 1 K to 10,000 K, and (3), analyze the uncertainties of the thermophysical properties that propagate from the uncertainty of ϕ 07 and from the Born-Oppenheimer approximation of the electron-nucleon quantum mechanical system. We correct minor errors in a previous publication [J. J. Hurly and M. R. Moldover, J. Res. Nat. Inst. Standards Technol. 105, 667 (2000)] and compare our results with selected data published after 2000. The ab initio results tabulated here can serve as standards for the measurement of thermophysical properties.

4He Thermophysical Properties: New Ab Initio Calculations

Science.gov (United States)

Hurly, John J.; Mehl, James B.

2007-01-01

Since 2000, atomic physicists have reduced the uncertainty of the helium-helium “ab initio” potential; for example, from approximately 0.6 % to 0.1 % at 4 bohr, and from 0.8 % to 0.1 % at 5.6 bohr. These results led us to: (1) construct a new inter-atomic potential ϕ07, (2) recalculate values of the second virial coefficient, the viscosity, and the thermal conductivity of 4He from 1 K to 10,000 K, and (3), analyze the uncertainties of the thermophysical properties that propagate from the uncertainty of ϕ07 and from the Born-Oppenheimer approximation of the electron-nucleon quantum mechanical system. We correct minor errors in a previous publication [J. J. Hurly and M. R. Moldover, J. Res. Nat. Inst. Standards Technol. 105, 667 (2000)] and compare our results with selected data published after 2000. The ab initio results tabulated here can serve as standards for the measurement of thermophysical properties. PMID:27110456

Ab Initio periodic Hartree-Fock study of group IA cations in ANA-type zeolites

International Nuclear Information System (INIS)

Anchell, J.L.; White, J.C.; Thompson, M.R.; Hess, A.C.

1994-01-01

This study investigates the electronic structure of Group IA cations intercalated into zeolites with the analcime (ANA) framework using ab initio periodic Hartree-Fock theory. The purpose of the study is to gain a better understanding of the role played by electron-donating species in zeolites in general, with specific applications to materials that have been suggested as storage matrices for radioactive materials. The effect of the intercalated species (Na, K, Rb, and Cs) on the electronic structure of the zeolite is presented on the basis of an analysis of the total and projected density of states, Mulliken charges, and charge density differences. The results of those analyses indicate that, relative to a charge neutral atomic state, the Group IA species donate an electron to the zeolite lattice and interact most strongly with the s and p atomic states of oxygen as the species are moved through the lattice. In addition, estimates of the self-diffusion constants of Na, K, Rb, and Cs based upon a one-dimensional diffusion model parameterized from the ab initio total energy data will be presented. 24 refs., 8 figs., 4 tabs

Undoing Gender Through Legislation and Schooling: the Case of AB 537 and AB 394 IN California, USA

Science.gov (United States)

Knotts, Greg

2009-11-01

This article investigates California laws AB 537: The Student Safety and Violence Prevention Act of 2000, and the recently enacted AB 394: Safe Place to Learn Act. Both demand that gender identity and sexual orientation be added to the lexicon of anti-harassment protection in public education. However, despite these progressive measures, schools have an unconscious acceptance of heteronormativity and gendered norms, which undermines both the spirit and language of these laws. This paper examines how California schools can both change standard practices and realise the transformative social change that laws like AB 537 and AB 394 can instigate. I assert that the systemic implementation of these laws, through the adoption, enforcement and evaluation of existing AB 537 Task Force Recommendations, is necessary for their success. My second assertion is that AB 537 and AB 394 have the potential to change and reconstitute gender-based and heteronormative standards at school sites.

Ab initio study on the effect of structural relaxation on the electronic and optical properties of P-doped Si nanocrystals

International Nuclear Information System (INIS)

Pi, Xiaodong; Ni, Zhenyi; Yang, Deren; Delerue, Christophe

2014-01-01

In contrast to the conventional doping of bulk silicon (Si), the doping of Si nanocrystals (NCs) that are often smaller than 5 nm in diameter may lead to serious structural changes. Since the electronic and optical properties of Si NCs are intimately associated with their structures, it is critical to understand how doping impacts the structures of Si NCs. By means of ab initio calculation we now compare 1.4 nm phosphorus (P)-doped Si NCs without structural relaxation and those with structural relaxation. Structural changes induced by structural relaxation are manifested by the stretching and compressing of bonds and apparent variations in bond angles. With the increase of the concentration of P structural changes induced by structural relaxation become more serious. It is found that structural relaxation makes differences in the energy-level schemes of P-doped Si NCs. Structural relaxation also causes the binding energy of an electron in a P-doped Si NC to more significantly increase as the concentration of P increases. With the increase of the concentration of P structural relaxation leads to more pronounced changes in the optical absorption of P-doped Si NCs

Electron crystallography of organic pigments

International Nuclear Information System (INIS)

Boyce, G.

1997-10-01

The principle aim of this thesis is the detailing of the development and subsequent use of electron crystallographic techniques which employ the maximum entropy approach. An account is given of the electron microscope as a crystallographic instrument, along with the necessary theory involved. Also, an overview of the development of electron crystallography, as a whole, is given. This progresses to a description of the maximum entropy methodology and how use can be made of electron diffraction data in ab initio phasing techniques. Details are also given of the utilisation of image derived phases in the determination of structural information. Extensive examples are given of the use of the maximum entropy program MICE, as applied to a variety of structural problems. A particular area of interest covered by this thesis is regarding the solid state structure of organic pigments. A detailed structure review of both β-naphthol and acetoacetanilide pigments was undertaken. Information gained from this review was used as a starting point for the attempted structural elucidation of a related pigment, Barium Lake Red C. Details are given of the synthesis, electron microscope studies and subsequent ab initio phasing procedures applied in the determination of structural information on Barium Lake Red C. The final sections of this thesis detail electron crystallographic analyses of three quite different structures. Common to all was the use of maximum entropy methods, both for ab initio phasing and use of image derived phases. Overall, it is shown that electron crystallographic structure analyses using maximum entropy methods are successful using electron diffraction data and do provide distinct structural information even when significant perturbations to the data exist. (author)

Ab Initio Predictions of Hexagonal Zr(B,C,N) Polymorphs for Coherent Interface Design

Energy Technology Data Exchange (ETDEWEB)

Hu, Chongze [Univ. of Minnesota-Twin Cities, Minneapolis, MN (United States); Huang, Jingsong [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Sumpter, Bobby G. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Meletis, Efstathios [Univ. of Texas at Arlington, Arlington, TX (United States); Dumitrica, Traian [Univ. of Minnesota-Twin Cities, Minneapolis, MN (United States)

2017-10-27

Density functional theory calculations are used to explore hexagonal (HX) NiAs-like polymorphs of Zr(B,C,N) and compare with corresponding Zr(B,C,N) Hagg-like face-centered cubic rocksalt (B1) phases. While all predicted compounds are mechanically stable according to the Born-Huang criteria, only HX Zr(C,N) are found dynamically stable from ab initio molecular dynamics simulations and lattice dynamics calculations. HX ZrN emerges as a candidate structure with ground state energy, elastic constants, and extrinsic mechanical parameters comparable with those of B1 ZrN. Ab initio band structure and semi-classical Boltzmann transport calculations predict a metallic character and a monotonic increase in electrical conductivity with the number of valence electrons. Electronic structure calculations indicate that the HX phases gain their stability and mechanical attributes by Zr d- non-metal p hybridization and by broadening of Zr d bands. Furthermore, it is shown that the HX ZrN phase provides a low-energy coherent interface model for connecting B1 ZrN domains, with significant energetic advantage over an atomistic interface model derived from high resolution transmission electron microscopy images. The ab initio characterizations provided herein should aid the experimental identification of non-Hagg-like hard phases. Furthermore, the results can also enrich the variety of crystalline phases potentially available for designing coherent interfaces in superhard nanostructured materials and in materials with multilayer characteristics.

Microwave discharges in capillary tubes

International Nuclear Information System (INIS)

Dervisevic, Emil

1984-01-01

This research thesis aims at being a contribution to the study of microwave discharge by a surface wave, and more precisely focusses on the discharge in capillary tubes filled with argon. The author first present theoretical models which describe, on the one hand, the propagation of the surface wave along the plasma column, and, on the other hand, longitudinal and radial profiles of the main discharge characteristics. The second part addresses the study of the influence of parameters (gas pressure and tube radius) on discharge operation and characteristics. Laws of similitude as well as empirical relationships between argon I and argon II emission line intensities, electron density, and electric field in the plasma have been established [fr

Electron correlation effects on the N2--N2 interaction

International Nuclear Information System (INIS)

Hay, P.J.; Pack, R.T.; Martin, R.L.

1984-01-01

Ab initio self-consistent field, configuration interaction, and many-body perturbation theory methods are used to calculate the intermolecular potential between two nitrogen molecules. The emphasis is placed on the repulsive region important at the temperatures and pressures encountered in detonations. In addition, electron gas calculations are employed to fit and extend the ab initio data. We also generate effective spherical potentials which fit dilute gas virial, viscosity, and differential scattering data while being constrained by Hugoniot or ab initio data in the repulsive region. Finally, we discuss the roles of electron correlation and of many-body effects on the N 2 --N 2 interaction. Comparisons are also made to the Ar 2 potential where similar ab initio calculations are compared to an accurate empirical potential

Laboratory Handbook Electronics

CERN Multimedia

1966-01-01

Laboratory manual 1966 format A3 with the list of equipment cables, electronic tubes, chassis, diodes transistors etc. One of CERN's first material catalogue for construction components for mechanical and electronic chassis.

Virtual synthesis of crystals using ab initio MD: Case study on LiFePO4

Science.gov (United States)

Mishra, S. B.; Nanda, B. R. K.

2017-05-01

Molecular dynamics simulation technique is fairly successful in studying the structural aspects and dynamics of fluids. Here we study the ability of ab initio molecular dynamics (ab initio MD) to carry out virtual experiments to synthesize new crystalline materials and to predict their structures. For this purpose the olivine phosphate LiFePO4 (LFPO) is used as an example. As transition metal oxides in general are stabilized with layered geometry, we carried out ab initio MD simulations over a hypothetical layered configuration consisting of alternate LiPO2 and FeO2 layers. With intermittent steps of electron minimization, the resulted equilibrium lattice consist of PO4 tetrahedra and distorted Fe-O complexes similar to the one observed in the experimental lattice.

Bismuth Infusion of ABS Enables Additive Manufacturing of Complex Radiological Phantoms and Shielding Equipment

Directory of Open Access Journals (Sweden)

Justin Ceh

2017-02-01

Full Text Available Radiopacity is a critical property of materials that are used for a range of radiological applications, including the development of phantom devices that emulate the radiodensity of native tissues and the production of protective equipment for personnel handling radioactive materials. Three-dimensional (3D printing is a fabrication platform that is well suited to creating complex anatomical replicas or custom labware to accomplish these radiological purposes. We created and tested multiple ABS (Acrylonitrile butadiene styrene filaments infused with varied concentrations of bismuth (1.2–2.7 g/cm3, a radiopaque metal that is compatible with plastic infusion, to address the poor gamma radiation attenuation of many mainstream 3D printing materials. X-ray computed tomography (CT experiments of these filaments indicated that a density of 1.2 g/cm3 of bismuth-infused ABS emulates bone radiopacity during X-ray CT imaging on preclinical and clinical scanners. ABS-bismuth filaments along with ABS were 3D printed to create an embedded human nasocranial anatomical phantom that mimicked radiological properties of native bone and soft tissue. Increasing the bismuth content in the filaments to 2.7 g/cm3 created a stable material that could attenuate 50% of 99mTechnetium gamma emission when printed with a 2.0 mm wall thickness. A shielded test tube rack was printed to attenuate source radiation as a protective measure for lab personnel. We demonstrated the utility of novel filaments to serve multiple radiological purposes, including the creation of anthropomorphic phantoms and safety labware, by tuning the level of radiation attenuation through material customization.

Energy-efficient hydrogen separation by AB-type ladder-polymer molecular sieves

KAUST Repository

Ghanem, Bader

2014-07-19

The synthesis, microstructures, and exceptional gas transport properties of two new soluble ladder polymers, polymers of intrinsic microporosity (TPIM-1 and TPIM-2) containing triptycene moieties substituted with branched isopropyl and linear propyl chains at the 9,10-bridgeheads were reported. The precursor A-B monomers were modified with an o -difluoride functionality for enhanced activation for nucleophilic aromatic substitution. In a Schlenk tube, a mixture of the A-B monomer, 18-crown-6, anhydrous DMF and anhydrous potassium carbonate was stirred at 155 °C under nitrogen atmosphere for 20 min followed by the addition of toluene. The reaction was continued for another 45 min and more toluene was added. After another 45 min the reaction mixture was cooled to room temperature and poured into methanol. Slow evaporation of filtered, dilute 3-5 wt% chloroform solutions from a leveled glass plate yielded isotropic polymer films. Dry membranes were soaked in methanol for 24 h, air-dried, and then heated at 120°C for 24 h under high vacuum to remove any traces of residual solvent. TPIM-1 exhibits simultaneous boosts in permeability and selectivity, which highlights the significant potential of an isopropyl-substituted triptycene moiety as a contortion center for ladder PIMs.

Energy-efficient hydrogen separation by AB-type ladder-polymer molecular sieves

KAUST Repository

Ghanem, Bader; Swaidan, Raja; Ma, Xiaohua; Litwiller, Eric; Pinnau, Ingo

2014-01-01

The synthesis, microstructures, and exceptional gas transport properties of two new soluble ladder polymers, polymers of intrinsic microporosity (TPIM-1 and TPIM-2) containing triptycene moieties substituted with branched isopropyl and linear propyl chains at the 9,10-bridgeheads were reported. The precursor A-B monomers were modified with an o -difluoride functionality for enhanced activation for nucleophilic aromatic substitution. In a Schlenk tube, a mixture of the A-B monomer, 18-crown-6, anhydrous DMF and anhydrous potassium carbonate was stirred at 155 °C under nitrogen atmosphere for 20 min followed by the addition of toluene. The reaction was continued for another 45 min and more toluene was added. After another 45 min the reaction mixture was cooled to room temperature and poured into methanol. Slow evaporation of filtered, dilute 3-5 wt% chloroform solutions from a leveled glass plate yielded isotropic polymer films. Dry membranes were soaked in methanol for 24 h, air-dried, and then heated at 120°C for 24 h under high vacuum to remove any traces of residual solvent. TPIM-1 exhibits simultaneous boosts in permeability and selectivity, which highlights the significant potential of an isopropyl-substituted triptycene moiety as a contortion center for ladder PIMs.

Pulse tube coolers for Meteosat third generation

International Nuclear Information System (INIS)

Butterworth, James; Aigouy, Gérald; Chassaing, Clement; Debray, Benoît; Huguet, Alexandre

2014-01-01

Air Liquide's Large Pulse Tube Coolers (LPTC) will be used to cool the focal planes of the Infrared Sounder (IRS) and Flexible Combined Imager (FCI) instruments aboard the ESA/Eumetsat satellites Meteosat Third Generation (MTG). This cooler consists of an opposed piston linear compressor driving a pulse tube cold head and the associated drive electronics including temperature regulation and vibration cancellation algorithms. Preparations for flight qualification of the cooler are now underway. In this paper we present results of the optimization and qualification activities as well as an update on endurance testing

X-ray topography with scintillators coupled to image intensifiers or camera tubes

International Nuclear Information System (INIS)

Beauvais, Yves; Mathiot, Alain.

1978-01-01

The possibility of imaging topographic figures in real time by using a thin scintillator coupled to either a high-gain image intensifier or a camera tube is investigated. The camera tube must have a high gain because of the low photon fluxes that are encountered in practice, and because of the relatively low quantum yield of thin phosphors. With conventional X-ray generators, the resolution is photon-noise limited. With more powerful generators like synchrotrons, real-time imaging appears possible, and the resolution is limited by the modulation transfer function of the image tube. Higher resolution can be reached by increasing the magnification between the screen and the image tube. When doing so, the input field is reduced and thinner phosphor screens must be used, resulting in a lower yield. Each time the magnification is doubled, the minimum required photon flux is multiplier by about 8, so that the advantages of increasing the magnification are rapidly limited, so far as real-time imaging is concerned. Because image tube resolution is mainly limited by the modulation transfer function of the phosphor for image intensifiers, and by that of the target for camera tubes, improvement of photocathode resolution can be obtained by magnifying electron optics. A zooming electron optic would permit the field and the resolution of the tube to be adapted to the observed subject. Unfortunately such tubes do not exist at present for this type of application, and in the required size

Double ionization in Helium. Ab initio calculations beyond the one dimensional approximation

International Nuclear Information System (INIS)

Camilo Ruiz; Luis Plaja; Luis Roso; Andreas Becker

2006-01-01

Complete test of publication follows. We present ab-initio computations of the ionization of two-electron atoms by short pulses of coherent radiation beyond the one-dimensional approximation. In the model the electron correlation is included in its full dimensionality, while the center-of-mass motion is restricted along the polarization axis. We show some result for Non Sequential Double Ionization (NSDI) as well as for SDI for high intensity low IR frequency. Some recent applications for this correlated system is also presented.

Improvements to the power supply and control systems of Geiger-Mueller counter tubes

International Nuclear Information System (INIS)

Gavin, Gerard; Amberny, Philippe.

1977-01-01

This invention aims to provide a power supply and control system for Geiger-Mueller counter tubes requiring only one high voltage output, corresponding to the 'active' phase voltage. With this in view, the invention proposes, inter alia, a system comprising a high voltage source connected to the anode of the GM tube whose cathode is connected to a determination and counting circuit, featuring a cathode connected to the source via an electronic switch and to earth by a component for holding the potential difference at a given level and by another electronic switch, placed in series. The switches are controlled in turn so as alternately to bring the cathode to a first voltage, enabling the tube to function, and to a second voltage, causing the blocking of the tube, this second voltage being set by the component creating the voltage difference [fr

Improvements to the power supply and control systems of Geiger-Mueller counter tubes

Energy Technology Data Exchange (ETDEWEB)

Gavin, G; Amberny, P

1977-10-19

This invention aims to provide a power supply and control system for Geiger-Mueller counter tubes requiring only one high voltage output, corresponding to the 'active' phase voltage. With this in view, the invention proposes, inter alia, a system comprising a high voltage source connected to the anode of the GM tube whose cathode is connected to a determination and counting circuit, featuring a cathode connected to the source via an electronic switch and to earth by a component for holding the potential difference at a given level and by another electronic switch, placed in series. The switches are controlled in turn so as alternately to bring the cathode to a first voltage, enabling the tube to function, and to a second voltage, causing the blocking of the tube, this second voltage being set by the component creating the voltage difference.

Thermal transport in nanocrystalline Si and SiGe by ab initio based Monte Carlo simulation.

Science.gov (United States)

Yang, Lina; Minnich, Austin J

2017-03-14

Nanocrystalline thermoelectric materials based on Si have long been of interest because Si is earth-abundant, inexpensive, and non-toxic. However, a poor understanding of phonon grain boundary scattering and its effect on thermal conductivity has impeded efforts to improve the thermoelectric figure of merit. Here, we report an ab-initio based computational study of thermal transport in nanocrystalline Si-based materials using a variance-reduced Monte Carlo method with the full phonon dispersion and intrinsic lifetimes from first-principles as input. By fitting the transmission profile of grain boundaries, we obtain excellent agreement with experimental thermal conductivity of nanocrystalline Si [Wang et al. Nano Letters 11, 2206 (2011)]. Based on these calculations, we examine phonon transport in nanocrystalline SiGe alloys with ab-initio electron-phonon scattering rates. Our calculations show that low energy phonons still transport substantial amounts of heat in these materials, despite scattering by electron-phonon interactions, due to the high transmission of phonons at grain boundaries, and thus improvements in ZT are still possible by disrupting these modes. This work demonstrates the important insights into phonon transport that can be obtained using ab-initio based Monte Carlo simulations in complex nanostructured materials.

TH-AB-201-09 [Medical Physics, Jun 2016, v. 43(6)

Energy Technology Data Exchange (ETDEWEB)

Mirzakhanian, L [McGill University, Medical Physics Unit, Montreal, Quebec (Canada); Benmakhlouf, H [Department of Medical Physics, Karolinska University Hospital, Stockholm (Sweden); Seuntjens, J [McGill University, Montreal, Quebec (Canada)

2016-06-15

Purpose: To determine the k-(Q-msr,Q)^(f-msr,f-ref ) factor, introduced in the small field formalism for five common type chambers used in the calibration of Leksell Gamma-Knife Perfexion model over a range of different phantom electron densities. Methods: Five chamber types including Exradin-A16, A14SL, A14, A1SL and IBA-CC04 are modeled in EGSnrc and PENELOPE Monte Carlo codes using the blueprints provided by the manufacturers. The chambers are placed in a previously proposed water-filled phantom and four 16-cm diameter spherical phantoms made of liquid water, Solid Water, ABS and polystyrene. Dose to the cavity of the chambers and a small water volume are calculated using EGSnrc/PENELOPE codes. The calculations are performed over a range of phantom electron densities for two chamber orientations. Using the calculated dose-ratio in reference and machine specific reference field, the k-(Q-msr,Q)^(f-msr,f-ref ) factor can be determined. Results: When chambers are placed along the symmetry axis of the collimator block (z-axis), the CC04 requires the smallest correction followed by A1SL and A16. However, when detectors are placed perpendicular to z-axis, A14SL needs the smallest and A16 the largest correction. Moreover, an increase in the phantom electron density results in a linear increase in the k-(Q-msr,Q)^(f-msr,f-ref ). Depending on the chambers, the agreement between this study and a previous study performed varies between 0.05–0.70% for liquid water, 0.07–0.85% for Solid Water and 0.00–0.60% for ABS phantoms. After applying the EGSnrc-calculated k-(Q-msr,Q)^(f-msr,f-ref ) factors for A16 to the previously measured dose-rates in liquid water, Solid Water and ABS normalized to the dose-rate measured with TG-21 protocol and ABS phantom, the dose-rate ratios are found to be 1.004±0.002, 0.996±0.002 and 0.998±0.002 (3σ) respectively. Conclusion: Knowing the electron density of the phantoms, the calculated k-(Q-msr,Q)^(f-msr,f-ref ) values in this work

Klystrons, traveling wave tubes, magnetrons, crossed-field amplifiers, and gyrotrons

CERN Document Server

Gilmour, A S

2011-01-01

Microwave tubes are vacuum electron devices used for the generation and amplification of radio frequencies in the microwave range. An established technology area, the use of tubes remains essential in the field today for high-power applications. The culmination of the author's 50 years of industry experience, this authoritative resource offers you a thorough understanding of the operations and major classes of microwave tubes.Minimizing the use of advanced mathematics, the book places emphasis on clear qualitative explanations of phenomena. This practical reference serves as an excellent intro

Method of manufacture of a cathode ray tube

International Nuclear Information System (INIS)

1976-01-01

This invention reveals the method of manufacturing a cathode ray tube with an electrode system for the excitation of at least two electron beams with special attention given to mounting the electrodes accurately

Synthesis and structural characterization of coaxial nano tubes intercalated of molybdenum disulfide with carbon

International Nuclear Information System (INIS)

Reza San German, C.M.

2005-01-01

In this work the study of some fundamental aspects in the growth of unidimensional systems of coaxial nano tubes from the mold method is approached. This method is an inclusion technique of a precursor reagent into oxide nano porous alumina film (mold), and later applying some processes of synthesis it is gotten to obtain the wished material. The synthesized structures are identified later because they take place by means of the initial formation of nano tubes of MoS 2 , enclosing to carbon nano tubes by the same method, with propylene flow which generates a graphitization process that 'copy' the mold through as it flows. Binary phase MoS 2 + C nano tubes were synthesized by propylene pyrolysis inside MoS 2 nano tubes prepared by template assisted technique. The large coaxial nano tubes constituted of graphite sheets inserted between the MoS 2 layers forming the outer part, and coaxial multi wall carbon nano tubes (MWCNT) intercalated with MoS 2 inside. High resolution electron microscopy (HRTEM), electron energy loss spectroscopy (EELS), high angle annular dark field (HAADF), gatan image filter (GIF), nano beam electron diffraction patterns (NBEDP), along with molecular dynamics simulation and quantum mechanical calculations were used to characterize the samples. The one-dimensional structures exhibit diverse morphologies such as long straight and twisted nano tubes with several structural irregularities. The inter-planar spacing between MoS 2 layers was found to increase from 6.3 to 7.4 A due to intercalation with carbon. Simulated HREM images revealed the presence of these twisted nano structures, with mechanical stretch into intercalate carbon between MoS 2 layers. Our results open up the possibility of using MoS 2 nano tubes as templates for the synthesis of new one- dimensional binary phase systems. (Author)

Ab initio and work function and surface energy anisotropy of LaB6

NARCIS (Netherlands)

Uijttewaal, M. A.; de Wijs, G. A.; de Groot, R. A.

2006-01-01

Lanthanum hexaboride is one of the cathode materials most used in high-power electronics technology, but the many experimental results do not provide a consistent picture of the surface properties. Therefore, we report the first ab initio calculations of the work functions and surface energies of

New discharge tube with virtual cathode

International Nuclear Information System (INIS)

Seidelmann, L.; Aubrecht, L.

2003-01-01

Till this time known methods of the excitation of the discharge between electrodes are using either secondary or thermo emission of electrons by the cathode. Usually we speak about the self-maintained discharge. Lifetime of the cathode, that is shortened by the emission, limits in principle, the lifetime of the whole discharge tube. The discharge can, according to the present state of the art, be induced also by the inductive way. Arrangement for excitation of such discharge is rather expensive. The construction of the inductive excited discharge tube is considerably influenced by the necessity of the limitation of the losses in excitation magnetic circuits. Especially length of the discharge and pressure of the working gas are limited by the economic standpoints. Function of the discharge is always connected with unwanted electromagnetic radiation, whose restraint is expensive and represents limiting factor for arrangement of the discharge tube (Authors)

Absorbed Dose Distributions in Irradiated Plastic Tubing and Wire Insulation

DEFF Research Database (Denmark)

Miller, Arne; McLaughlin, W. L.

1979-01-01

Plastic tubing and wire insulation were simulated by radiochromic dye dosimeter films having electron absorbing properties similar to the materials of interest (polyethylene and PVC). A 400-keV electron accelerator was used to irradiate from 1, 2, 3 and 4 sides simulating possible industrial...

Interleukin-1 is the initiator of Fallopian tube destruction during Chlamydia trachomatis infection

DEFF Research Database (Denmark)

Hvid, Malene; Baczynska, Agata; Deleuran, Bent

2007-01-01

Chlamydia trachomatis infection is associated with severe Fallopian tube tissue damage leading to tubal infertility and ectopic pregnancy. To explore the molecular mechanisms behind infection an ex vivo model was established from human Fallopian tubes and examined by scanning electron microscopy...

Screening conditions in a magnetized plasma with electron beam, with application to ripple trapped electron losses

Energy Technology Data Exchange (ETDEWEB)

Faudot, E.; Heuraux, S. [Nancy-1 Univ. Henri Poincare, LPMIA, UMR CNRS 7040, 54 (France); Colas, L.; Saint-Laurent, F.; Martin, G.; Basiuk, V. [Association Euratom-CEA Cadarache, 13 - Saint-Paul-lez-Durance (France). Dept. de Recherches sur la Fusion Controlee

2004-07-01

In Tore Supra, electrons are accelerated by lower hybrid waves in the direction parallel to the confinement magnetic field, in order to drive non-inductive current. But electrons have also on increase of their perpendicular velocity, then 10% of the most energetic electrons get trapped in the magnetic ripple between 2 adjacent toroidal coils, thus forming a beam. The electron beam follows a banana trajectory, the 20 mm wide protection represented by a cooled copper tube is assumed to protect the VP entrance from this energetic flux. Nevertheless, this beam is able to go beyond the copper tube and creates a hot spot on the steel panel edge able to melt the metal. Heat fluxes deposition on the vertical port (VP) can be understood with a beam+sheath theory including the fact that the sheaths can be obstructed when their length becomes greater than flux tube length. By this way, we identify 4 deposition regimes: 2 free sheath regimes and 2 obstructed sheath regimes. Beam flux deposits either at the entrance of the VP along first 2 cm behind the copper tube or until the end of the VP when beam flux is high and for free sheath. Obstructed sheaths make the repulsive, potential for electrons decrease and so accelerate the flux deposition. (authors)

Reflood Heat Transfer in SiC and Graphene Oxide Coated Tube

International Nuclear Information System (INIS)

Kim, Kyung Mo; Lee, Seung Won; Bang, In Cheol

2013-01-01

The reflood tests have been performed flowing water into bare tube and nanoparticles coated tube at constant flow rate (3 cm/s). The quenching curves have been obtained at atmospheric pressure. Finally, Scanning Electron Microscopy (SEM) images are acquired and contact angles are measured in order to observe the surface structures and wettability effect on cooling performance. The quenching time decreases and quenching velocity increases as the coating time of nanoparticles on the tube increases, because the nanoparticles deposited on the tube destabilize and rupture the vapor film early in the effect of increased Leidenfrost point temperature. The SiC nanoparticles coated tubes have better quenching performance than GO nanoparticles coated tubes. The SEM images and contact angle observations proved the enhanced wettability and rough surface due to deposition of SiC nanoparticles. And the wettability of GO nanoparticles coated tubes shows the increase at 600 s coating. But, the wettability decreases on GO nanoparticles tube coated for 900 s despite the enhanced quenching performance. Thus, the porous structure affects to the better cooling performance in case of GO nanoparticles coated tubes

High Yield Chemical Vapor Deposition Growth of High Quality Large-Area AB Stacked Bilayer Graphene

Science.gov (United States)

Liu, Lixin; Zhou, Hailong; Cheng, Rui; Yu, Woo Jong; Liu, Yuan; Chen, Yu; Shaw, Jonathan; Zhong, Xing; Huang, Yu; Duan, Xiangfeng

2012-01-01

Bernal stacked (AB stacked) bilayer graphene is of significant interest for functional electronic and photonic devices due to the feasibility to continuously tune its band gap with a vertical electrical field. Mechanical exfoliation can be used to produce AB stacked bilayer graphene flakes but typically with the sizes limited to a few micrometers. Chemical vapor deposition (CVD) has been recently explored for the synthesis of bilayer graphene but usually with limited coverage and a mixture of AB and randomly stacked structures. Herein we report a rational approach to produce large-area high quality AB stacked bilayer graphene. We show that the self-limiting effect of graphene growth on Cu foil can be broken by using a high H2/CH4 ratio in a low pressure CVD process to enable the continued growth of bilayer graphene. A high temperature and low pressure nucleation step is found to be critical for the formation of bilayer graphene nuclei with high AB stacking ratio. A rational design of a two-step CVD process is developed for the growth of bilayer graphene with high AB stacking ratio (up to 90 %) and high coverage (up to 99 %). The electrical transport studies demonstrated that devices made of the as-grown bilayer graphene exhibit typical characteristics of AB stacked bilayer graphene with the highest carrier mobility exceeding 4,000 cm2/V·s at room temperature, comparable to that of the exfoliated bilayer graphene. PMID:22906199

First-principles study of electronic structure of deformed carbon nanotubes

Directory of Open Access Journals (Sweden)

Kazuchika Iwami, Hidekazu Goto, Kikuji Hirose and Tomoya Ono

2007-01-01

Full Text Available On the basis of density functional theory, we study the electronic structures of five types of carbon nanotubes: the non-deformed (6,6 tube, the uniformly stretched tube along the tube axis, the uniformly compressed tube, the partially stretched tube and the partially compressed tube. The electron charge density increases at the compressed C–C bond of the partially stretched tube, while the density decreases at the stretched C–C bond of the partially stretched tube. In addition, the a1 and e1 states of the (6,6 tube contribute to the bonding along the tube axis and the a2 and e2 states are the bonds connecting the atoms in the same layers. Thus, the energy bands of the a1 and e1 states are sensitively affected by the deformation of the tubes along the tube axis.

Ab initio studies on [bmim][PF6]–CO2 mixture and CO2 clusters

Indian Academy of Sciences (India)

Wintec

Ionic liquids; supercritical carbon dioxide; ab initio; molecular dynamics. 1. Introduction .... Several experi- mental and simulation studies have been carried out to .... from an analysis of its electronic polarizability (α), which is a measure of the ...

Measurement of leakage dose distribution from Crookes tube using imaging plate

International Nuclear Information System (INIS)

Fujibuchi, Toshioh; Obara, Satoshi; Inoue, Hajime; Kato, Hideyuki; Kobayashi, Ikuo; Hosoda, Masahiro

2011-01-01

Crookes tube is used on an educational site in the junior high school and the high school, etc. for the purpose to learn the character of cathode rays. When using the tube, X rays are generated, however, there is few example of confirming in which direction to scatter in detail. Understanding how the distribution of the leakage dose is important because of efficient exposure decrease. The distribution of X rays generated from Crookes tube was measured by arranging imaging plates in six surroundings to enclose Crookes tube. The electron collided with a metal target and X rays had extended backward. The dose was greatly different depending on the direction. When experimenting with Crookes tube, it is necessary to consider not only the dose but also distribution. (author)

The Pu–U–Am system: An ab initio informed CALPHAD thermodynamic study

International Nuclear Information System (INIS)

Perron, A.; Turchi, P.E.A.; Landa, A.; Söderlind, P.; Ravat, B.; Oudot, B.; Delaunay, F.

2015-01-01

Highlights: • The ab initio informed CALPHAD assessment of the Am–U system has been realized. • A strong tendency toward phase separation across the whole composition range is predicted. • The ab initio informed Pu–U–Am thermodynamic database has been developed. • The solubility of Am and U in the liquid phase is improved by adding Pu. • The δ-Pu (fcc) phase is strongly stabilized by Am, on the contrary to the bcc phase. - Abstract: Phase diagram and thermodynamic properties of the Am–U system, that are experimentally unknown, are calculated using the CALPHAD method with input from ab initio electronic-structure calculations for the fcc and bcc phases. A strong tendency toward phase separation across the whole composition range is predicted. In addition, ab initio informed Pu–U and Am–Pu thermodynamic assessments are combined to build a Pu–U–Am thermodynamic database. Regarding the Pu-rich corner of the ternary system, predictions indicate that Am acts as a powerful δ-Pu (fcc) stabilizer. In the U-rich corner, similar predictions are made but to a lesser extent. In both cases, the bcc phase is destabilized and the fcc phase is enhanced. Finally, results and methodology are discussed and compared with previous assessments and guidelines are provided for further experimental studies

The Pu–U–Am system: An ab initio informed CALPHAD thermodynamic study

Energy Technology Data Exchange (ETDEWEB)

Perron, A., E-mail: perron1@llnl.gov [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Turchi, P.E.A.; Landa, A.; Söderlind, P. [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Ravat, B.; Oudot, B.; Delaunay, F. [CEA-Centre de Valduc, 21120 Is sur Tille (France)

2015-03-15

Highlights: • The ab initio informed CALPHAD assessment of the Am–U system has been realized. • A strong tendency toward phase separation across the whole composition range is predicted. • The ab initio informed Pu–U–Am thermodynamic database has been developed. • The solubility of Am and U in the liquid phase is improved by adding Pu. • The δ-Pu (fcc) phase is strongly stabilized by Am, on the contrary to the bcc phase. - Abstract: Phase diagram and thermodynamic properties of the Am–U system, that are experimentally unknown, are calculated using the CALPHAD method with input from ab initio electronic-structure calculations for the fcc and bcc phases. A strong tendency toward phase separation across the whole composition range is predicted. In addition, ab initio informed Pu–U and Am–Pu thermodynamic assessments are combined to build a Pu–U–Am thermodynamic database. Regarding the Pu-rich corner of the ternary system, predictions indicate that Am acts as a powerful δ-Pu (fcc) stabilizer. In the U-rich corner, similar predictions are made but to a lesser extent. In both cases, the bcc phase is destabilized and the fcc phase is enhanced. Finally, results and methodology are discussed and compared with previous assessments and guidelines are provided for further experimental studies.

Analysis of defect tubes of fast reactor heat exchanger

International Nuclear Information System (INIS)

Rukhlyada, N.Ya.

2014-01-01

The experimental Auger electron spectroscopy and X-ray diffraction microanalysis data of laboratory investigations of defect tubes of heat exchanger with sodium coolant are presented. Element distribution through depth of corrosion layers form on the side of coolant (sodium) and on the surface contacting with steam in heat exchanger tube is studied. Sodium presence through all thickness of the tube is determined. It is shown that treatment of 12Cr18N9 steel surface by plasma pulses decreases intergranular corrosion susceptibility. It is related with structural changes of surface layer (∼ 20 μm), its enrichment by chromium and formation of chromium oxide protective film [ru

Charge carrier motion in disordered conjugated polymers: a multiscale ab-initio study

Energy Technology Data Exchange (ETDEWEB)

Vukmirovic, Nenad; Wang, Lin-Wang

2009-11-10

We developed an ab-initio multiscale method for simulation of carrier transport in large disordered systems, based on direct calculation of electronic states and electron-phonon coupling constants. It enabled us to obtain the never seen before rich microscopic details of carrier motion in conjugated polymers, which led us to question several assumptions of phenomenological models, widely used in such systems. The macroscopic mobility of disordered poly(3- hexylthiophene) (P3HT) polymer, extracted from our simulation, is in agreement with experimental results from the literature.

Theory and simulation of ion noise in microwave tubes

Science.gov (United States)

Manheimer, W. M.; Freund, H. P.; Levush, B.; Antonsen, T. M.

2001-01-01

Since there is always some ambient gas in electron beam devices, background ionization is ubiquitous. For long pulse times, the electrostatic potentials associated with this ionization can reach significant levels and give rise to such observed phenomena as phase noise in microwave tubes. This noise is usually associated with the motion of ions in the device; therefore, it is called ion noise. It often manifests itself as a slow phase fluctuation on the output signal. Observations of noise in microwave tubes such as coupled-cavity traveling wave tubes (CC-TWTs) and klystrons have been discussed in the literature. In this paper, a hybrid model is discussed in which the electron beam is described by the beam envelope equation, and the ions generated by beam ionization are treated as discrete particles using the one-dimensional equations of motion. The theoretical model provides good qualitative as well as reasonable quantitative insight into the origin of ion noise phenomena. The numerical results indicate that the model reproduces the salient features of the phase oscillations observed experimentally. That is, the scaling of the frequency of the phase oscillations with gas pressure in the device and the sensitive dependence of the phase oscillations on the focusing magnetic field. Two distinct time scales are observed in simulation. The fastest time scale oscillation is related to the bounce motion of ions in the axial potential wells formed by the scalloping of the electron beam. Slower sawtooth oscillations are observed to correlate with the well-to-well interactions induced by the ion coupling to the electron equilibrium. These oscillations are also correlated with ion dumping to the cathode or collector. As a practical matter, simulations indicate that the low frequency oscillations can be reduced significantly by using a well-matched electron beam propagating from the electron gun into the interaction circuit.

Theory and simulation of ion noise in microwave tubes

International Nuclear Information System (INIS)

Manheimer, W.M.; Freund, H.P.; Levush, B.; Antonsen, T.M. Jr.

2001-01-01

Since there is always some ambient gas in electron beam devices, background ionization is ubiquitous. For long pulse times, the electrostatic potentials associated with this ionization can reach significant levels and give rise to such observed phenomena as phase noise in microwave tubes. This noise is usually associated with the motion of ions in the device; therefore, it is called ion noise. It often manifests itself as a slow phase fluctuation on the output signal. Observations of noise in microwave tubes such as coupled-cavity traveling wave tubes (CC-TWTs) and klystrons have been discussed in the literature. In this paper, a hybrid model is discussed in which the electron beam is described by the beam envelope equation, and the ions generated by beam ionization are treated as discrete particles using the one-dimensional equations of motion. The theoretical model provides good qualitative as well as reasonable quantitative insight into the origin of ion noise phenomena. The numerical results indicate that the model reproduces the salient features of the phase oscillations observed experimentally. That is, the scaling of the frequency of the phase oscillations with gas pressure in the device and the sensitive dependence of the phase oscillations on the focusing magnetic field. Two distinct time scales are observed in simulation. The fastest time scale oscillation is related to the bounce motion of ions in the axial potential wells formed by the scalloping of the electron beam. Slower sawtooth oscillations are observed to correlate with the well-to-well interactions induced by the ion coupling to the electron equilibrium. These oscillations are also correlated with ion dumping to the cathode or collector. As a practical matter, simulations indicate that the low frequency oscillations can be reduced significantly by using a well-matched electron beam propagating from the electron gun into the interaction circuit

Failure analysis of boiler tubes in lakhra coal power plant

International Nuclear Information System (INIS)

Shah, A.; Baluch, M.M.; Ali, A.

2010-01-01

Present work deals with the failure analysis of a boiler tube in Lakhra fluidized bed combustion power station. Initially, visual inspection technique was adopted to analyse the fractured surface. Detailed microstructural investigations of the busted boiler tube were carried out using light optical microscope and scanning electron microscope. The hardness tests were also performed. A 50 percent decrease in hardness of intact portion of the tube material and from area adjacent to failure was measured, which was found to be in good agreement with the wall thicknesses measured of the busted boiler tube i.e. 4 mm and 2 mm from unaffected portion and ruptured area respectively. It was concluded that the major cause of failure of boiler tube is erosion of material which occurs due the coal particles strike at the surface of the tube material. Since the temperature of boiler is not maintained uniformly. The variations in boiler temperature can also affect the material and could be another reason for the failure of the tube. (author)

Forecasting of chalcogenide spinels of the general formula AB2X4 using the method of training of an electronic computer

International Nuclear Information System (INIS)

Kiseleva, N.N.; Savitskij, E.M.

1979-01-01

Experimental evidence on the existence of AB 2 X 4 compounds in A-B-X systems (A and B are any elements of the periodic system, in particular, rare earth elements, X is S or Se) and the data on the properties of elements and simple sulphides (selenides) were used for an attempt to find the probability of formation of AB 2 X 4 compounds as a function of the component properties. The experimental evidence was analyzed by a computer employing algorithms of concept formation training. The results were used to predict new AB 2 X 4 compounds. The computer training method proved an efficient means of revealing the connection between probability of spinel type compounds existence with the component properties. Certain compounds of general formula AB 2 X 4 were predicted and the probability that they possess spinel structure was evaluated

21 CFR 868.5800 - Tracheostomy tube and tube cuff.

Science.gov (United States)

2010-04-01

... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Tracheostomy tube and tube cuff. 868.5800 Section... (CONTINUED) MEDICAL DEVICES ANESTHESIOLOGY DEVICES Therapeutic Devices § 868.5800 Tracheostomy tube and tube cuff. (a) Identification. A tracheostomy tube and tube cuff is a device intended to be placed into a...

Resolution and Efficiency of the ATLAS Muon Drift-Tube Chambers at High Background Rates

CERN Document Server

Deile, M.; Horvat, S.; Kortner, O.; Kroha, H.; Manz, A.; Mohrdieck-Mock, S.; Rauscher, F.; Richter, Robert; Staude, A.; Stiller, W.

2016-01-01

The resolution and efficiency of a precision drift-tube chamber for the ATLAS muon spectrometer with final read-out electronics was tested at the Gamma Irradiation Facility at CERN in a 100 GeV muon beam and at photon irradiation rates of up to 990 Hz/square cm which corresponds to twice the highest background rate expected in ATLAS. A silicon strip detector telescope was used as external reference in the beam. The pulse-height measurement of the read-out electronics was used to perform time-slewing corrections which lead to an improvement of the average drift-tube resolution from 104 microns to 82 microns without irradiation and from 128 microns to 108 microns at the maximum expected rate. The measured drift-tube efficiency agrees with the expectation from the dead time of the read-out electronics up to the maximum expected rate.

Investigation of the Hydroxylation Mechanism of Noncoupled Copper Oxygenases by Ab Initio Molecular Dynamics Simulations

Czech Academy of Sciences Publication Activity Database

Meliá, C.; Ferrer, S.; Řezáč, Jan; Parisel, O.; Reinaud, O.; Moliner, V.; de la Lande, A.

2013-01-01

Roč. 19, č. 51 (2013), s. 17328-17337 ISSN 0947-6539 Institutional support: RVO:61388963 Keywords : ab initio calculations * copper * electron transfer * enzymes * molecular dynamics * reaction mechanisms Subject RIV: CC - Organic Chemistry Impact factor: 5.696, year: 2013

Tube plug

International Nuclear Information System (INIS)

Zafred, P. R.

1985-01-01

The tube plug comprises a one piece mechanical plug having one open end and one closed end which is capable of being inserted in a heat exchange tube and internally expanded into contact with the inside surface of the heat exchange tube for preventing flow of a coolant through the heat exchange tube. The tube plug also comprises a groove extending around the outside circumference thereof which has an elastomeric material disposed in the groove for enhancing the seal between the tube plug and the tube

Ultrasonic inspection of tube to tube plate welds

International Nuclear Information System (INIS)

Telford, D.W.; Peat, T.S.

1985-01-01

To monitor the deterioration of a weld between a tube and tube plate which has been repaired by a repair sleeve inside the tube and brazed at one end to the tube, ultrasound from a crystal at the end of a rod is launched, in the form of Lamb-type waves, into the tube through the braze and allowed to travel along the tube to the weld and be reflected back along the tube. The technique may also be used for the type of heat exchanger in which, during construction, the tubes are welded to the tube plate via external sleeves in which case the ultrasound is used in a similar manner to inspect the sleeve/tube plate weld. an electromagnetic transducer may be used to generate the ultrasound. The ultrasonic head comprising the crystal and an acoustic baffle is mounted on a Perspex (RTM) rod which may be rotated by a stepping motor. Echo signals from the region of deterioration may be isolated by use of a time gate in the receiver. The device primarily detects circumferentially orientated cracks, and may be used in heat exchangers in nuclear power plants. (author)

Ab initio theory and calculations of X-ray spectra

International Nuclear Information System (INIS)

Rehr, J.J.; Kas, J.J.; Prange, M.P.; Sorini, A.P.; Takimoto, Y.; Vila, F.

2009-01-01

There has been dramatic progress in recent years both in the calculation and interpretation of various x-ray spectroscopies. However, current theoretical calculations often use a number of simplified models to account for many-body effects, in lieu of first principles calculations. In an effort to overcome these limitations we describe in this article a number of recent advances in theory and in theoretical codes which offer the prospect of parameter free calculations that include the dominant many-body effects. These advances are based on ab initio calculations of the dielectric and vibrational response of a system. Calculations of the dielectric function over a broad spectrum yield system dependent self-energies and mean-free paths, as well as intrinsic losses due to multielectron excitations. Calculations of the dynamical matrix yield vibrational damping in terms of multiple-scattering Debye-Waller factors. Our ab initio methods for determining these many-body effects have led to new, improved, and broadly applicable x-ray and electron spectroscopy codes. (authors)

X-ray image intensifier camera tubes and semiconductor targets

International Nuclear Information System (INIS)

1979-01-01

A semiconductor target for use in an image intensifier camera tube and a camera using the target are described. The semiconductor wafer for converting an electron image onto electrical signal consists mainly of a collector region, preferably n-type silicon. It has one side for receiving the electron image and an opposite side for storing charge carriers generated in the collector region by high energy electrons forming a charge image. The first side comprises a highly doped surface layer covered with a metal buffer layer permeable to the incident electrons and thick enough to dissipate some of the incident electron energy thereby improving the signal-to-noise ratio. This layer comprises beryllium on niobium on the highly doped silicon surface zone. Low energy Kα X-ray radiation is generated in the first layer, the radiation generated in the second layer (mainly Lα radiation) is strongly absorbed in the silicon layer. A camera tube using such a target with a photocathode for converting an X-ray image into an electron image, means to project this image onto the first side of the semiconductor wafer and means to read out the charge pattern on the second side are also described. (U.K.)

Clean, Cheap, Convenient: Promotion of Electronic Cigarettes on YouTube

Directory of Open Access Journals (Sweden)

Clara G Sears

2017-04-01

Videos on YouTube promote e-cigarettes as safer than other tobacco products. Videos appearing to be user-generated contained different marketing claims compared to professional videos. Further research is necessary to assess how the perceived source of the video impacts the ways these marketing claims shape public perception and influence use.

Collisional Dissociation of CO: ab initio Potential Energy Surfaces and Quasiclassical Trajectory Rate Coefficients

Science.gov (United States)

Schwenke, David W.; Jaffe, Richard L.; Chaban, Galina M.

2016-01-01

We have generated accurate global potential energy surfaces for CO+Ar and CO+O that correlate with atom-diatom pairs in their ground electronic states based on extensive ab initio electronic structure calculations and used these potentials in quasi-classical trajectory nuclear dynamics calculations to predict the thermal dissociation rate coefficients over 5000- 35000 K. Our results are not compatible with the 20-45 year old experimental results. For CO + Ar we obtain fairly good agreement with the experimental rate coefficients of Appleton et al. (1970) and Mick and Roth (1993), but our computed rate coefficients exhibit a stronger temperature dependence. For CO + O our dissociation rate coefficient is in close agreement with the value from the Park model, which is an empirical adjustment of older experimental results. However, we find the rate coefficient for CO + O is only 1.5 to 3.3 times larger than CO + Ar over the temperature range of the shock tube experiments (8000-15,000 K). The previously accepted value for this rate coefficient ratio is 15, independent of temperature. We also computed the rate coefficient for the CO + O ex- change reaction which forms C + O2. We find this reaction is much faster than previously believed and is the dominant process in the removal of CO at temperatures up to 16,000 K. As a result, the dissociation of CO is accomplished in two steps (react to form C+O2 and then O2 dissociates) that are endothermic by 6.1 and 5.1 eV, instead of one step that requires 11.2 eV to break the CO bond.

Ab initio investigations of the electronic structure and chemical bonding of Li{sub 2}ZrN{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Matar, S.F., E-mail: matar@icmcb-bordeaux.cnrs.fr [CNRS, Universite de Bordeaux, ICMCB, 87 Avenue du Docteur Albert Schweitzer, 33600 Pessac (France); Poettgen, R., E-mail: pottgen@uni-muenster.de [Institut fuer Anorganische und Analytische Chemie, Universitaet Muenster, Corrensstrasse 30, D-48149 Muenster (Germany); Al Alam, A.F., E-mail: adelalalam@usek.edu.lb [Universite Saint Esprit de Kaslik (USEK), Faculte des Sciences, URA GREVE (CNRS/USEK/UL), Jounieh (Lebanon); Ouaini, N., E-mail: naimouaini@usek.edu.lb [Universite Saint Esprit de Kaslik (USEK), Faculte des Sciences, URA GREVE (CNRS/USEK/UL), Jounieh (Lebanon)

2012-06-15

The electronic structure of the ternary nitride Li{sub 2}ZrN{sub 2} is examined from ab initio with DFT computations for an assessment of the properties of chemical bonding. The compound is found insulating with 1.8 eV band gap; it becomes metallic and less ionic upon removal of one equivalent of Li. The chemical interaction is found mainly between Zr and N on one hand and Li and N on the other hand. While all pair interactions are bonding, antibonding N-N interactions are found dominant at the top of the valence band of Li{sub 2}ZrN{sub 2} and they become less intense upon removal of Li. From energy differences the partial delithiation leading to Li{sub 2-x}ZrN{sub 2} (x={approx}1) is favored. - Graphical abstract: Trigonal structure of Li{sub 2}ZrN{sub 2} showing the Zr-N-Li layers along the c-axis. Highlights: Black-Right-Pointing-Pointer Li{sub 2}ZrN{sub 2} calculated insulating with a 1.8 eV gap in agreement with its light green color. Black-Right-Pointing-Pointer Lithium de-intercalation is energetically favored for one out of two Li equivalents. Black-Right-Pointing-Pointer Li plays little role in the change of the structure, ensured by Zr and N binding. Black-Right-Pointing-Pointer Similar changes in the electronic structure as for various intercalated phases of ZrN.

Carbon nano tubes embedded in polymer nano fibers

International Nuclear Information System (INIS)

Dror, Y.; Kedem, S.; Khalfin, R.L.; Paz, Y.; Cohenl, Y.; Salalha, Y.; Yarin, A.L.; Zussman, A.

2004-01-01

Full Text: The electro spinning process was used successfully to embed Multi-walled carbon nano tubes (MWCNTs) and single-walled carbon nano tubes (SWCNTs) in a matrix of poly(ethylene oxide) (PEO) forming composite nano fibers. Initial dispersion of SWCNTs in water was achieved by the use of an amphphilic alternating copolymer of styrene and sodium maleate. MWNT dispersion was achieved by ionic and nonionic surfactants. The distribution and conformation of the nano tubes in the nano fibers were studied by transmission electron microscopy (TEM). Oxygen plasma etching was used to expose the nano tubes within the nano fibers to facilitate direct observation. Nano tube alignment within the nano fibers was shown to depend strongly on the quality of the initial dispersions. Well-dispersed and separated nano tubes were embedded in a straight and aligned form while entangled non-separated nano tubes were incorporated as dense aggregates. X-ray diffraction demonstrated a high degree of orientation of the PEO crystals in the electro spun nano fibers with embedded SWCNTs, whereas incorporation of MVCNTs had a detrimental effect on the polymer orientation. Composite polymer nano fibers containing dispersed phases of nanometric TiO 2 particles and MWCNTs were also prepared electro spinning. In this case, the polymer matrix was poly(acrylonitrile) (PAN). The morphology and possible applications of these composite nano fibers will be discussed

At site qualification of accelerating tube dynodes

International Nuclear Information System (INIS)

Rajan, Rehim N.; Dewangan, S.; Sharma, D.K.

2015-01-01

A dc electron beam accelerator rated for 3 MeV encountered numerous vacuum side discharges at terminal voltage levels of 1800 kV. The cumulative rating of the accelerating tube in the system is 3350 kV. Pulsed currents in the order of 50 mA has been observed at the beam collector during these events along with voltage dips in terminal voltage. As dynode to dynode arcing is suspected to be the primary cause of this behaviour, it is desired to test the voltage withstanding capacity of each pair of dynodes. The accelerating tubes are rated for 335 kV at 6 kg/cm 2 SF 6 environment. However working at these pressures and testing of individual pairs of dynodes are impractical for qualification of dynodes of the 10 sets of accelerating tubes mounted in the accelerator. This problem has been overcome by using atmospheric pressure SF 6 and solid dielectrics. Experience of at site testing of the accelerating tube dynodes are described in this paper. (author)

Ab initio vel ex eventu

Science.gov (United States)

Thiessen, P. A.; Treder, H.-J.

Der gegenwärtige Stand der physikalischen Erkenntnis, in Sonderheit die Atomistik und die Quantentheorie, ermöglicht (in wohldefinierten Energie-Bereichen) eine ab initio-Berechnung aller physikalischen und chemischen Prozesse und Strukturen. Die Schrödinger-Gleichung erlaubt zusammen mit den Prinzipien der Quantenstatistik (Pauli-Prinzip) aus dem Planckschen Wirkungsquantum h und den atomischen Konstanten die Berechnung aller Energieumsätze, Zeitabläufe etc., die insbesondere die chemische Physik bestimmen. Die Rechenresultate gelten auch quantitativ bis auf die unvermeidliche Stochastik.Die ab initio-Berechnungen korrespondieren einerseits und sind andererseits komplementär zu den auf den Methoden der theoretischen Chemie und der klassischen Thermodynamik beruhenden Ergebnissen ex eventu. Die theoretische Behandlung ab initio führt zu mathematischen Experimenten, die die Laboratoriums-Experimente ergänzen oder auch substituieren.Translated AbstractAb initio vel ex eventuThe present state of physical knowledge, in peculiar atomistic and quantum theory, makes an ab initio calculation of all physical and chemical processes and structures possible (in well defined reaches of energy). The Schrödinger equation together with the principles of quantum statistics (Pauli principle) permits from the Planck and atomistic constants to calculate all exchanges of energy, courses of time, etc. which govern chemical physics. The calculated results are valid even quantitatively apart from the unavoidable stochastics.These ab initio calculations on the one hand correspond and are on the other complimentary to results ex eventu based on the methods of theoretical chemistry and classical thermodynamics. Theoretical treatment ab initio leads to mathematical experiments which add to or even substitute experiments in the laboratory.

An Intraoral Miniature X-ray Tube Based on Carbon Nanotubes for Dental Radiography

OpenAIRE

Hyun Jin Kim; Hyun Nam Kim; Hamid Saeed Raza; Han Beom Park; Sung Oh Cho

2016-01-01

A miniature X-ray tube based on a carbon-nanotube electron emitter has been employed for the application to a dental radiography. The miniature X-ray tube has an outer diameter of 7 mm and a length of 47 mm. The miniature X-ray tube is operated in a negative high-voltage mode in which the X-ray target is electrically grounded. In addition, X-rays are generated only to the teeth directions using a collimator while X-rays generated to other directions are shielded. Hence, the X-ray tube can be ...

Design and Fabrication of Carbon Nano tube for Medical Application

International Nuclear Information System (INIS)

Azniza Abas; Nuzaihan, M.N.; Hafiza, N.; Nazwa, T.

2011-01-01

Carbon nano tubes or known as CNTs are allotropes of carbon with a cylindrical nano structure. They exhibit extraordinary strength and unique electrical properties, and are efficient thermal conductors [1]. Due to its ordinary properties this research will based on BIOSENSOR device. Normally these CNTs biosensor are based on an enzyme catalyzed reaction that will produce either electrons or protons. In particular, it is useful in genetic profiling of human diseases, which includes in identifying genes that are expressed in certain diseases such as cancer [2]. This research will based on design and fabricate sensor or device using carbon nano tube and integrate carbon nano tube (CNTs) onto wafer using combination of dichlorophosphate and nano manipulation. Carbon nano tubes device mask are design using AUTOCAD software; there is four mask involved, first mask is Gate Formation,second mask is insulation layer third mask is source and drain and final mask forth mask is used as test channel. For fabrication and optimization of biosensor using carbon nano tube CNT that will be involve both microfabrication and nano fabrication. This process will involve conventional photolithography process, electron beam evaporator, thermal oxidation and wet etching process. To inspect and characterize carbon nano tube electrical properties it will involve tools such as SEM, AFM, Dielectric Analyzer, IV-CV and Semiconductor Parametric Analyzer system. This inspection is very important to produce a perfect profile to produce a good biosensor based on carbon nano tube structure. Preparation of various samples for testing functionality of the device this various samples and conditions will be done to ensure the detection is precise. Conductivity and capacitance effect will be tested electrically to detect the hybridization of the sample. (author)

Determination of tungsten target parameters for transmission X-ray tube: A simulation study using Geant4

Energy Technology Data Exchange (ETDEWEB)

Nasseri, Mohammad M. [School of Plasma Physics and Nuclear Fusion, Institute of Nuclear Science and Technology (AEOI), Tehran (Iran, Islamic Republic of)

2016-06-15

Transmission X-ray tubes based on carbon nanotube have attracted significant attention recently. In most of these tubes, tungsten is used as the target material. In this article, the well-known simulator Geant4 was used to obtain some of the tungsten target parameters. The optimal thickness for maximum production of usable X-rays when the target is exposed to electron beams of different energies was obtained. The linear variation of optimal thickness of the target for different electron energies was also obtained. The data obtained in this study can be used to design X-ray tubes. A beryllium window was considered for the X-ray tube. The X-ray energy spectra at the moment of production and after passing through the target and window for different electron energies in the 30-110 keV range were also obtained. The results obtained show that with a specific thickness, the target material itself can act as filter, which enables generation of X-rays with a limited energy.

Multi-scale modelling of radiation damage in Fe-Cr based on ab initio electronic structure calculations

International Nuclear Information System (INIS)

Olsson, Paer

2004-04-01

The efficiency of fast neutron reactors, such as for fusion, breeding and transmutation, depend strongly on the neutron radiation resistance of the materials used in the reactors. The binary Fe-Cr alloy, which has many attractive properties in this regard, is the base for the best steels of today which are, however, still not up to the required standards. Therefore, substantial effort has been devoted to finding new materials that can cope with the demands better. Experimental studies must be complemented with extensive theoretical modelling in order to understand the effects that different alloying elements has on the resistance properties of materials. To this end, the first steps of multi-scale modelling has been taken, starting out with ab initio calculations of the electronic structure of the complete concentration range range of the disordered binary Fe-C alloy. The mixing enthalpy of Fe-Cr has been quantitatively predicted and has, together with data from literature, been used in order to fit two sets of interatomic potentials for the purpose of simulating defect evolution with molecular dynamics and kinetic Monte-Carlo codes. These dedicated Fe-Cr alloy potentials are new and represent important additions to the pure element potentials that can be found in literature

Multi-scale modelling of radiation damage in Fe-Cr based on ab initio electronic structure calculations

Energy Technology Data Exchange (ETDEWEB)

Olsson, Paer

2004-04-01

The efficiency of fast neutron reactors, such as for fusion, breeding and transmutation, depend strongly on the neutron radiation resistance of the materials used in the reactors. The binary Fe-Cr alloy, which has many attractive properties in this regard, is the base for the best steels of today which are, however, still not up to the required standards. Therefore, substantial effort has been devoted to finding new materials that can cope with the demands better. Experimental studies must be complemented with extensive theoretical modelling in order to understand the effects that different alloying elements has on the resistance properties of materials. To this end, the first steps of multi-scale modelling has been taken, starting out with ab initio calculations of the electronic structure of the complete concentration range range of the disordered binary Fe-C alloy. The mixing enthalpy of Fe-Cr has been quantitatively predicted and has, together with data from literature, been used in order to fit two sets of interatomic potentials for the purpose of simulating defect evolution with molecular dynamics and kinetic Monte-Carlo codes. These dedicated Fe-Cr alloy potentials are new and represent important additions to the pure element potentials that can be found in literature.

Heat Exchanger Tube to Tube Sheet Joints Corrosion Behavior

Directory of Open Access Journals (Sweden)

M. Iancu

2013-03-01

Full Text Available Paper presents the studies made by the authors above the tube to tube sheet fittings of heat exchanger with fixed covers from hydrofining oil reforming unit. Tube fittings are critical zones for heat exchangers failures. On a device made from material tube and tube sheet at real joints dimensions were establish axial compression force and traction force at which tube is extracted from expanded joint. Were used two shapes joints with two types of fittings surfaces, one with smooth hole of tube sheet and other in which on boring surface we made a groove. From extracted expanded tube zones were made samples for corrosion tests in order to establish the corrosion rate, corrosion potential and corrosion current in working mediums such as hydrofining oil and industrial water at different temperatures. The corrosion rate values and the temperature influence are important to evaluate joints durability and also the results obtained shows that the boring tube sheet shape with a groove on hole tube shape presents a better corrosion behavior then the shape with smooth hole tube sheet.

Ab-initio theoretical study of electronic excitations and optical properties in nanostructures

OpenAIRE

Marchesín, Federico

2017-01-01

218 p. La miniaturización de los dispositivos electrónicos para la transferencia de información y procesado de señales ha impulsado el estudio de las propiedades electrónicas y la dinámica de excitaciones electrónicas en nanoestructuras. En particular, los cálculos ab-initio de las repuestas ópticas y los modos plasmónicos colectivos de nanoestructuras metálicas y de grafeno, han permitido profundizar en el conocimiento de la física y así poder avanzar hacia aplicaciones industriales en mu...

Simulation of Noise in a Traveling Wave Tube

Science.gov (United States)

Verboncoeur, J. P.; Christenson, P. J.; Smith, H. B.

1999-11-01

Low frequency noise, manifested as close-in sidebands, has long been a significant limit to the performance of many traveling wave tubes. In this study, we investigate oscillations in the gun region due to the presence of plasma formed by electron-impact ionization of a background gas. The gun region of a coupled-cavity traveling wave tube is modeled using the two-dimensional XOOPIC particle-in-cell Monte Carlo collision code (J. P. Verboncoeur et al. Comput. Phys. Comm.) 87, 199-211 (1995). (available via the web: http://ptsg.eecs.berkeley.edu). The beam is 20.5 kV, 2.8 A, in near-confined flow in a solenoidal magnetic field with peak axial value of 0.263 T. Beam scalloping leads to trapping of plasma generated via electron-impact ionization of a background gas. The trapped plasma periodically leaves the system rapidly, and the density begins regenerating at a slow rate, leading to characteristic sawtooth oscillations. Plasma electrons are observed to exit the system axially about 20 ns before the ions exit primarily radially.

Ab-initio study of structural and electronic properties of WS2/h-BN van der Waals heterostructure

Science.gov (United States)

Ghasemi majd, Zahra; Amiri, Peiman; Taghizadeh, Seyed Fardin

2018-06-01

First-principle calculations with different exchange-correlation functionals, including LDA, GGA, semi-empirical and ab-initio van der Waals in the forms of vdW-DF2B86R and vdW-DF2 were performed to evaluate the performance of different functionals in describing the bonding mechanism, adsorption energy and interlayer distance of WS2 monolayer on and between h-BN layers. The finding was that the vdW-DF2B86R seems to be the approach best lending itself to this purpose. In order to include the van der Waals (vdW) interactions in our calculations, we used the DFT-D2 and vdW methods, which gave rise to a physical adsorption with no net charge transfer between the WS2 layer and the corresponding substrates. In addition, we investigated the electronic and structural properties of WS2 and h-BN heterolayers, using vdW-DF2B86R functional. Based on density functional theory calculations, WS2 on and between h-BN layers showed a direct band gap at the K-point, which was experimentally observed.

Ab initio calculations on hydrogen storage in porous carbons

International Nuclear Information System (INIS)

Maresca, O.; Marinelli, F.; Pellenq, R.J.M.; Duclaux, L.; Azais, Ph.; Conard, J.

2005-01-01

We have investigated through ab initio computations the possible ways to achieve efficient hydrogen storage on carbons. Firstly, we have considered how the curvature of a carbon surface could affect the chemisorption of atomic H 0 Secondly, we show that electron donor elements such as Li and K, used as dopants for the carbon substrate, strongly enhance the physi-sorption energy of H 2 , allowing in principle its storage in this type of material at room temperature under mild conditions of pressure. (authors)

Tube spacer grid for a heat-exchanger tube bundle

International Nuclear Information System (INIS)

Scheidl, H.

1976-01-01

A tube spacer grid for a heat-exchanger tube bundle is formed by an annular grid frame having a groove formed in its inner surface in which the interspaced grid bars have their ends positioned and held in interspaced relationship by short sections of tubes passed through holes axially formed in the grid frame so that the tubes are positioned between the ends of the grid bars in the grooves. The tube sections may be cut from the same tubes used to form the tube bundle. 5 claims, 3 drawing figures

[A STUDY OF THE ISOLATED BACTERIOPHAGE ΦAB-SP7 ADSORPTION ON THE CELL SURFACE OF THE AZOSPIRILLUM BRASILENSE SP7].

Science.gov (United States)

Guliy, O I; Karavaeva, O A; Velikov, V A; Sokolov, O I; Pavily, S A; Larionova, O S; Burov, A M; Ignatov, O V

2016-01-01

The bacteriophage ΦAb-Sp7 was isolated from the cells of the Azospirillum brasilense Sp7. The morphology, size of the gram-negative colonies, and range of lytic activity against other strains and species of the genus Azospirillum was tested. The isolated phage DNA was examined using electrophoretic and restriction analysis, and the size of the genome were established. The electron microscopy. resuIts show that the phage (capsid) has a strand-like form. The electron microscopy study of the bacteriophage ΦAb-Sp7 adsorption on the A. brasilense Sp7 bacterial surface was performed.

Electron-nuclear dynamics of molecular systems

International Nuclear Information System (INIS)

Diz, A.; Oehrn, Y.

1994-01-01

The content of an ab initio time-dependent theory of quantum molecular dynamics of electrons and atomic nuclei is presented. Employing the time-dependent variational principle and a family of approximate state vectors yields a set of dynamical equations approximating the time-dependent Schroedinger equation. These equations govern the time evolution of the relevant state vector parameters as molecular orbital coefficients, nuclear positions, and momenta. This approach does not impose the Born-Oppenheimer approximation, does not use potential energy surfaces, and takes into account electron-nuclear coupling. Basic conservation laws are fully obeyed. The simplest model of the theory employs a single determinantal state for the electrons and classical nuclei and is implemented in the computer code ENDyne. Results from this ab-initio theory are reported for ion-atom and ion-molecule collisions

Molecular structures of Se(SCH3)2 and Te(SCH3)2 using gas-phase electron diffraction and ab initio and DFT geometry optimisations.

Science.gov (United States)

Fleischer, Holger; Wann, Derek A; Hinchley, Sarah L; Borisenko, Konstantin B; Lewis, James R; Mawhorter, Richard J; Robertson, Heather E; Rankin, David W H

2005-10-07

The molecular structures of Se(SCH(3))(2) and Te(SCH(3))(2) were investigated using gas-phase electron diffraction (GED) and ab initio and DFT geometry optimisations. While parameters involving H atoms were refined using flexible restraints according to the SARACEN method, parameters that depended only on heavy atoms could be refined without restraints. The GED-determined geometric parameters (r(h1)) are: rSe-S 219.1(1), rS-C 183.2(1), rC-H 109.6(4) pm; angleS-Se-S 102.9(3), angleSe-S-C 100.6(2), angleS-C-H (mean) 107.4(5), phiS-Se-S-C 87.9(20), phiSe-S-C-H 178.8(19) degrees for Se(SCH(3))(2), and rTe-S 238.1(2), rS-C 184.1(3), rC-H 110.0(6) pm; angleS-Te-S 98.9(6), angleTe-S-C 99.7(4), angleS-C-H (mean) 109.2(9), phiS-Te-S-C 73.0(48), phiTe-S-C-H 180.1(19) degrees for Te(SCH(3))(2). Ab initio and DFT calculations were performed at the HF, MP2 and B3LYP levels, employing either full-electron basis sets [3-21G(d) or 6-31G(d)] or an effective core potential with a valence basis set [LanL2DZ(d)]. The best fit to the GED structures was achieved at the MP2 level. Differences between GED and MP2 results for rS-C and angleS-Te-S were explained by the thermal population of excited vibrational states under the experimental conditions. All theoretical models agreed that each compound exists as two stable conformers, one in which the methyl groups are on the same side (g(+)g(-) conformer) and one in which they are on different sides (g(+)g(+) conformer) of the S-Y-S plane (Y = Se, Te). The conformational composition under the experimental conditions could not be resolved from the GED data. Despite GED R-factors and ab initio and DFT energies favouring the g(+)g(+) conformer, it is likely that both conformers are present, for Se(SCH(3))(2) as well as for Te(SCH(3))(2).

Drift tubes for the SAMUS muon spectrometer of the DO detector

International Nuclear Information System (INIS)

Antipov, Yu.M.; Bezzubov, V.A.; Denisov, D.S.; Evdokimov, V.N.; Pishal'nikov, Yu.M.; Stoyanova, D.A.

1989-01-01

The construction and manufacturing procedure of 6000 drift tubes for the SAMUS muon spectrometer of the DO detector are described in detail. The diameter of the stainless steel tubes is 30mm, their length varies within the range from 0.2 to 3.8 m. A testing procedure of the main parameters of the tubes is proposed and the results of testing all the tubes after manufacturing are given. With the pure methane filling the maximum drift time for electrons is 0.16 μs, the plateau of effective detection of minimum ionizing particles is equal to 1.0 kV and the coordinate resolution is 0.3 mm. 12 refs.; 9 figs.; 4 tabs

The development of the brake system of the BMW 850i including ABS and ASC. Entwicklung des Bremssystems des BMW 850i einschliesslich ABS und ASC

Energy Technology Data Exchange (ETDEWEB)

Kraft, H.J.; Leffler, H.

1990-02-01

The brake system of the new BMW 850i is described in the following. The brake actuation takes place via an hydraulic brake booster. The disc brakes at front and rear axle are arranged in diagnonal brake split. The 4-channel ABS is fitted as standard equipment. The ABS control unit also incorporates the algorithm for the Automatic Stability Control System ASC or ASC+T. The ASC+T shows improved traction compared with the pure stability system ASC and is standard in the BMW 850i with manual gear box. The automatic gear box equipped BMW 850i are supplied with ASC, the ASC+T is available as an option. Both systems, the ASC and the ASC+T are described with special view on the electronical and hydraulical network in the car. A performance comparison of the ASC-systems completes the description. (orig.).

TEM examination of irradiated zircaloy-2 pressure tube material

International Nuclear Information System (INIS)

Srivastava, D.; Tewari, R.; Dey, G.K.; Sharma, B.P.; Sah, D.N.; Banerjee, Suparna; Sahoo, K.C.

2005-09-01

In the present work, microstructure of the zircaloy-2 pressure tube material irradiated in the Indian Pressurized Heavy Water RAPP-1. Reactor (PHWR) has been examined for the first time using transmission electron microscope (TEM). The samples were obtained from a zircaloy-2 pressure tube, which had been in operation in the high flux region of Rajasthan Atomic Power Station Unit -1, for a period for 6.77 effective full power years (EFPYs) and expected to have a cumulative radiation damage of about 3 dpa. In this study irradiated microstructure has been characterized and compared it with the microstructure of the unirradiated pressure tube samples. The effect of irradiation on the hydriding behaviour is also studied. (author)

Phonon limited electronic transport in Pb

DEFF Research Database (Denmark)

Rittweger, Florian; Hinsche, Nicki Frank; Mertig, Ingrid

2017-01-01

We present a fully ab initio based scheme to compute electronic transport properties, i.e. the electrical conductivity σ and thermopower S, in the presence of electron-phonon interaction. We explicitly investigate the k-dependent structure of the Éliashberg spectral function, the coupling strength...

Morphology Formation in PC/ABS Blends during Thermal Processing and the Effect of the Viscosity Ratio of Blend Partners

Directory of Open Access Journals (Sweden)

Stefanie Bärwinkel

2016-08-01

Full Text Available Morphology formation during compounding, as well as injection molding of blends containing 60 wt % polycarbonate (PC and 40 wt % polybutadiene rubber-modified styrene-acrylonitrile copolymers (ABS, has been investigated by transmission electron microscopy (TEM. Profiles of the blend morphology have been recorded in injection-molded specimens and significant morphology gradients observed between their skin and core. A <10 µm thick surface layer with strongly dispersed and elongated nano-scale (streak-like styrene acrylonitrile (SAN phases and well-dispersed, isolated SAN-grafted polybutadiene rubber particles is followed by a 50–150 µm thick skin layer in which polymer morphology is characterized by lamellar SAN/ABS phases. Thickness of these lamellae increases with the distance from the specimen’s surface. In the core of the specimens the SAN-grafted polybutadiene rubber particles are exclusively present within the SAN phases, which exhibit a much coarser and less oriented, dispersed morphology compared to the skin. The effects of the viscosity of the SAN in the PC/ABS blends on phase morphologies and correlations with fracture mechanics in tensile and impact tests were investigated, including scanning electron microscopy (SEM assessment of the fracture surfaces. A model explaining the mechanisms of morphology formation during injection molding of PC/ABS blends is discussed.

Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.

Science.gov (United States)

Sumner, Isaiah; Iyengar, Srinivasan S

2007-10-18

We have introduced a computational methodology to study vibrational spectroscopy in clusters inclusive of critical nuclear quantum effects. This approach is based on the recently developed quantum wavepacket ab initio molecular dynamics method that combines quantum wavepacket dynamics with ab initio molecular dynamics. The computational efficiency of the dynamical procedure is drastically improved (by several orders of magnitude) through the utilization of wavelet-based techniques combined with the previously introduced time-dependent deterministic sampling procedure measure to achieve stable, picosecond length, quantum-classical dynamics of electrons and nuclei in clusters. The dynamical information is employed to construct a novel cumulative flux/velocity correlation function, where the wavepacket flux from the quantized particle is combined with classical nuclear velocities to obtain the vibrational density of states. The approach is demonstrated by computing the vibrational density of states of [Cl-H-Cl]-, inclusive of critical quantum nuclear effects, and our results are in good agreement with experiment. A general hierarchical procedure is also provided, based on electronic structure harmonic frequencies, classical ab initio molecular dynamics, computation of nuclear quantum-mechanical eigenstates, and employing quantum wavepacket ab initio dynamics to understand vibrational spectroscopy in hydrogen-bonded clusters that display large degrees of anharmonicities.

Electron emission from materials at low excitation energies

International Nuclear Information System (INIS)

Urma, N.; Kijek, M.; Millar, J.J.

1996-01-01

Full text: An experimental system has been designed and developed with the purpose of measuring the total electron emission yield from materials at low energy excitation. In the first instance the reliability of the system was checked by measuring the total electron emission yield for a well defined surface (aluminium 99.45%). The obtained data was in the expected range given by the literature, and consequently the system will be used further for measuring the total electron yield for a range of materials with interest in the instrumentation industry. We intend to measure the total electron emission yield under electron bombardment as a function of incident electron energy up to 1200 eV, angle of incidence, state of the surface and environment to which the surface has been exposed. Dependence of emission on total electron irradiated dose is also of interest. For many practical application of the 'Secondary Electron Emission', the total electron yield is desired to be as large as possible. The above phenomenon has practical applicability in electron multiplier tube and Scanning electron microscopy - when by means of the variation of the yield of the emitted electrons one may produce visible images of small sample areas. The electron multiplier tube, is a device which utilises the above effect to detect and amplify both single particles and low currents streams of charged particles. The majority of electron tubes use electrons with low energy, hundreds of eV. Not a lot has been published in the literature about this regime and also about the emission when the impinging electrons have small energy, up to 1 KeV. The information obtained from the experimental measurements concerning the total electron emission yield is used to asses the investigated materials as a potential electron emitting surfaces or dynodes in an electron multiplier tube

Ab initio study of H + + H 2 collisions: Elastic/inelastic and charge transfer processes

Science.gov (United States)

Saieswari, A.; Kumar, Sanjay

2007-12-01

An ab initio full configuration interaction study has been undertaken to obtain the global potential energy surfaces for the ground and the first excited electronic state of the H + + H 2 system employing Dunning's cc-pVQZ basis set. Using the ab initio approach the corresponding quasi-diabatic potential energy surfaces and coupling potentials have been obtained. A time-independent quantum mechanical study has been also undertaken for both the inelastic and charge transfer processes at the experimental collision energy Ec.m. = 20.0 eV and the preliminary results show better agreement with the experimental data as compared to the earlier available theoretical studies.

Specific interactions between DNA and regulatory protein controlled by ligand-binding: Ab initio molecular simulation

Energy Technology Data Exchange (ETDEWEB)

Matsushita, Y., E-mail: kurita@cs.tut.ac.jp; Murakawa, T., E-mail: kurita@cs.tut.ac.jp; Shimamura, K., E-mail: kurita@cs.tut.ac.jp; Oishi, M., E-mail: kurita@cs.tut.ac.jp; Ohyama, T., E-mail: kurita@cs.tut.ac.jp; Kurita, N., E-mail: kurita@cs.tut.ac.jp [Department of Computer Science and Engineering, Toyohashi University of Technology, Tempaku-cho, Toyohashi, Aichi, 441-8580 (Japan)

2015-02-27

The catabolite activator protein (CAP) is one of the regulatory proteins controlling the transcription mechanism of gene. Biochemical experiments elucidated that the complex of CAP with cyclic AMP (cAMP) is indispensable for controlling the mechanism, while previous molecular simulations for the monomer of CAP+cAMP complex revealed the specific interactions between CAP and cAMP. However, the effect of cAMP-binding to CAP on the specific interactions between CAP and DNA is not elucidated at atomic and electronic levels. We here considered the ternary complex of CAP, cAMP and DNA in solvating water molecules and investigated the specific interactions between them at atomic and electronic levels using ab initio molecular simulations based on classical molecular dynamics and ab initio fragment molecular orbital methods. The results highlight the important amino acid residues of CAP for the interactions between CAP and cAMP and between CAP and DNA.

Specific interactions between DNA and regulatory protein controlled by ligand-binding: Ab initio molecular simulation

International Nuclear Information System (INIS)

Matsushita, Y.; Murakawa, T.; Shimamura, K.; Oishi, M.; Ohyama, T.; Kurita, N.

2015-01-01

The catabolite activator protein (CAP) is one of the regulatory proteins controlling the transcription mechanism of gene. Biochemical experiments elucidated that the complex of CAP with cyclic AMP (cAMP) is indispensable for controlling the mechanism, while previous molecular simulations for the monomer of CAP+cAMP complex revealed the specific interactions between CAP and cAMP. However, the effect of cAMP-binding to CAP on the specific interactions between CAP and DNA is not elucidated at atomic and electronic levels. We here considered the ternary complex of CAP, cAMP and DNA in solvating water molecules and investigated the specific interactions between them at atomic and electronic levels using ab initio molecular simulations based on classical molecular dynamics and ab initio fragment molecular orbital methods. The results highlight the important amino acid residues of CAP for the interactions between CAP and cAMP and between CAP and DNA

A glossary of electronics and microelectronics

International Nuclear Information System (INIS)

Sautter, D.; Weinerth, H.

1990-01-01

The glossary presents terms, definitions and full-text explanations of terminology used in the following subject fields: semiconductor technology, integrated analog and digital semiconductor devices and group of devices, discrete devices including power semiconductors, electronic tubes, electronic display or read-out systems (cathode-ray tubes, liquid crystals, luminescence diodes, plasma- and magneto-optical display devices), sensors, opto-electronics (lasers, integrated optical systems, glass fibre technology, opto-electronic switches), design and circuitry, electromechanical devices; and also terminology from the fields of: solid state physics, acoustics, technical reliability, measuring and testing, entertainment electronics, electrical and magnetic materials, electronic image recording and image processing. There are over 2000 terms and corresponding explanations in the glossary, supplemented by numerous functional diagrams, tables, and figures. (orig./HP) [de

Study on Exothermic Oxidation of Acrylonitrile-butadiene-styrene (ABS Resin Powder with Application to ABS Processing Safety

Directory of Open Access Journals (Sweden)

Jenq-Renn Chen

2010-08-01

Full Text Available Oxidative degradation of commercial grade ABS (Acrylonitrile-butadiene-styrene resin powders was studied by thermal analysis. The instabilities of ABS containing different polybutadiene (PB contents with respect to temperature were studied by Differential Scanning Calorimeter (DSC. Thermograms of isothermal test and dynamic scanning were performed. Three exothermic peaks were observed and related to auto-oxidation, degradation and oxidative decomposition, respectively. Onset temperature of the auto-oxidation was determined to be around 193 °C. However, threshold temperature of oxidation was found to be as low as 140 °C by DSC isothermal testing. Another scan of the powder after degeneration in air showed an onset temperature of 127 °C. Reactive hazards of ABS powders were verified to be the exothermic oxidation of unsaturated PB domains, not the SAN (poly(styrene-acrylonitrile matrix. Heat of oxidation was first determined to be 2,800 ± 40 J per gram of ABS or 4,720 ± 20 J per gram of PB. Thermal hazards of processing ABS powder are assessed by adiabatic temperature rise at process conditions. IR spectroscopy associated with heat of oxidation verified the oxidative mechanism, and these evidences excluded the heat source from the degradation of SAN. A specially prepared powder of ABS without adding anti-oxidant was analyzed by DSC for comparing the exothermic behaviors. Exothermic onset temperatures were determined to be 120 °C and 80 °C by dynamic scanning and isothermal test, respectively. The assessment successfully explained fires and explosions in an ABS powder dryer and an ABS extruder.

The '0.4 eV' shape resonance of electron scattering from mercury in a Franck-Hertz tube

International Nuclear Information System (INIS)

Nicoletopoulos, Peter

2004-01-01

The alternative version of the Franck-Hertz experiment with mercury, in which a two-grid tube is used as a combination of electron gun, equipotential collision space and detection cell, was analysed recently in considerable detail. In particular, it was inferred that, at optimal pressure, the formation of peaks in the anode current at inelastic thresholds is mediated inside the detection cell by the large variation, a maximum at 0.4 eV, in the cross section for elastic scattering. This variation is due to a shape resonance in the electron-mercury system and is observable persuasively at the onset of anode current as a sharp peak followed by a clear minimum. In this paper, the passage of electrons through the second grid to the anode region is analysed in terms of kinetic theory. The discussion is based on a simplified expression for the electron current derivable from an approximate form of the Boltzmann transport equation that maintains the spatial density gradient but omits elastic energy losses. The estimated range of pressure underlying this kind of idealization is in good agreement with experiment. An explicit solution is obtained by constructing an analytic expression for the momentum transfer cross section of mercury using a recent theory of generalized Fano profiles for overlapping resonances. This solution is used in order to model successfully the formation of peaks at the threshold of anode current and at excitation potentials, and to explain the dependence of the observed profiles on the pressure and on the sign and magnitude of the potential across the detection cell

Tracking with Straw Tubes in the PANDA Experiment

Directory of Open Access Journals (Sweden)

Bragadireanu M.

2014-03-01

Full Text Available The PANDA spectrometer will be built at the FAIR facility at Darmstadt (Germany to perform accurate tests of the strong interaction through ¯pp and ¯pA annihilation studies. The charged particle tracking at PANDA will be done using both solid state and gaseous detectors. Among the latter, two straw tube detector systems will be built [1]. The cylindrical, central straw tube tracker features a high spatial and momentum resolution for a wide range of particle momenta from about 8 GeV/c down to a few 100 MeV/c, together with particle identification in the momentum region below about 1 GeV/c by measuring the specific energy-loss. A new technique, based on self-supporting straw double layers with intrinsic wire tension developed for the COSY-TOF straw tracker [2], has been adopted for the PANDA trackers. The development of the readout electronics for the straw tubes is ongoing. Prototypes have been produced and used to instrument straw tube modules that have been tested with cosmic rays and proton beams. Design issues of the PANDA straw tubes, together with the results of the prototype tests are presented.

DFT study of Al doped armchair SWCNTs

Energy Technology Data Exchange (ETDEWEB)

Dhiman, Shobhna, E-mail: s-dhiman@hotmail.com [Department of Applied Science, PEC, University of Technology, Chandigarh -160012 (India); Rani, Anita [Guru Nanak College for Girls, Sri Muktsar Sahib, Punjab-152026 (India); Kumar, Ranjan; Dharamvir, Keya [Department of Physics, Panjab University, Chandigarh-160014 (India)

2016-05-23

Electronic properties of endohedrally doped armchair single-walled carbon nanotubes (SWCNTs) with a chain of six Al atoms have been studied using ab-initio density functional theory. We investigate the binding energy/atom, ionization potential, electron Affinity and Homo-Lumo gap of doped armchair SWNTs from (4,4) to (6,6) with two ends open. BE/dopant atom and ionization potential is maximum for (6, 6) doped armchair carbon nanotube; suggest that it is more stable than (4, 4) and (5, 5) doped tubes. HOMO - LUMO gap of Al doped arm chair carbon nanotubes decreases linearly with the increase in diameter of the tube. This shows that confinement induce a strong effect on electronic properties of doped tubes. These combined systems can be used for future nano electronics. The ab–initio calculations were performed with SIESTA code using generalized gradient approximation (GGA).

Influence of tube volume on measurement uncertainty of GM counters

Directory of Open Access Journals (Sweden)

Stanković Koviljka Đ.

2010-01-01

Full Text Available GM counters are often used in radiation detection since they generate a strong signal which can be easily detected. The working principal of a GM counter is based on the interaction of ionizing radiation with the atoms and molecules of the gas present in the counter's tube. Free electrons created as a result of this interaction become initial electrons, i. e. start an avalanche process which is detected as a pulse of current. This current pulse is independent of the energy imparted on the gas, that being the main difference between a GM counter and the majority of other radiation detectors. In literature, the dependence on the incidence of radiation energy, tube's orientation and characteristics of the reading system are quoted as the main sources of measurement uncertainty of GM counters. The aim of this paper is to determine the dependence of measurement uncertainty of a GM counter on the volume of its counter's tube. The dependence of the pulse current on the size of the counter's tube has, therefore, been considered here, both in radial and parallel geometry. The initiation and expansion of the current pulse have been examined by means of elementary processes of electrical discharge such as the Markov processes, while the changes in the counter's tube volume were put to test by the space - time enlargement law. The random variable known as the 'current pulse in the counter's tube' (i. e. electrical breakdown of the electrode configuration has also been taken into account and an appropriate theoretical distribution statistically determined. Thus obtained theoretical results were then compared to corresponding experimental results established in controlled laboratory conditions.

Fire-Side Corrosion: A Case Study of Failed Tubes of a Fossil Fuel Boiler

OpenAIRE

Asnavandi, Majid; Kahram, Mohaddeseh; Rezaei, Milad; Rezakhani, Davar

2017-01-01

The failures of superheater and reheater boiler tubes operating in a power plant utilizing natural gas or mazut as a fuel have been analysed and the fire-side corrosion has been suggested as the main reason for the failure in boiler tubes. The tubes have been provided by a fossil fuel power plant in Iran and optical and electron microscopy investigations have been performed on the tubes as well as the corrosion products on their surfaces. The results showed that the thickness of the failed tu...

Metallurgical Analysis of Cracks Formed on Coal Fired Boiler Tube

Science.gov (United States)

Kishor, Rajat; Kyada, Tushal; Goyal, Rajesh K.; Kathayat, T. S.

2015-02-01

Metallurgical failure analysis was carried out for cracks observed on the outer surface of a boiler tube made of ASME SA 210 GR A1 grade steel. The cracks on the surface of the tube were observed after 6 months from the installation in service. A careful visual inspection, chemical analysis, hardness measurement, detailed microstructural analysis using optical and scanning electron microscopy coupled with energy dispersive X-ray spectroscopy were carried out to ascertain the cause for failure. Visual inspection of the failed tube revealed the presence of oxide scales and ash deposits on the surface of the tube exposed to fire. Many cracks extending longitudinally were observed on the surface of the tube. Bulging of the tube was also observed. The results of chemical analysis, hardness values and optical micrographs did not exhibit any abnormality at the region of failure. However, detailed SEM with EDS analysis confirmed the presence of various oxide scales. These scales initiated corrosion at both the inner and outer surfaces of the tube. In addition, excessive hoop stress also developed at the region of failure. It is concluded that the failure of the boiler tube took place owing to the combined effect of the corrosion caused by the oxide scales as well as the excessive hoop stress.

Solvent (acetone-butanol: ab) production

Science.gov (United States)

This article describes production of butanol [acetone-butanol-ethanol, (also called AB or ABE or solvent)] by fermentation using both traditional and current technologies. AB production from agricultural commodities, such as corn and molasses, was an important historical fermentation. Unfortunately,...

The 2-alkyl-2H-indazole regioisomers of synthetic cannabinoids AB-CHMINACA, AB-FUBINACA, AB-PINACA, and 5F-AB-PINACA are possible manufacturing impurities with cannabimimetic activities

OpenAIRE

Longworth, Mitchell; Banister, Samuel D.; Mack, James B. C.; Glass, Michelle; Connor, Mark; Kassiou, Michael

2016-01-01

Indazole-derived synthetic cannabinoids (SCs) featuring an alkyl substituent at the 1-position and l-valinamide at the 3-carboxamide position (e.g., AB-CHMINACA) have been identified by forensic chemists around the world, and are associated with serious adverse health effects. Regioisomerism is possible for indazole SCs, with the 2-alkyl-2H-indazole regioisomer of AB-CHMINACA recently identified in SC products in Japan. It is unknown whether this regiosiomer represents a manufacturing impurit...

Field Trial Performance of Herculex XTRA (Cry34Ab1/Cry35Ab1) and SmartStax (Cry34Ab1/Cry35Ab1 + Cry3Bb1) Hybrids and Soil Insecticides Against Western and Northern Corn Rootworms (Coleoptera: Chrysomelidae).

Science.gov (United States)

Johnson, K D; Campbell, L A; Lepping, M D; Rule, D M

2017-06-01

Western corn rootworm, Diabrotica virgifera virgifera LeConte (Coleoptera: Chrysomelidae), and northern corn rootworm, Diabrotica barberi Smith and Lawrence (Coleoptera: Chrysomelidae), are important insect pests in corn, Zea mays L. For more than a decade, growers have been using transgenic plants expressing proteins from the bacterium Bacillus thuringiensis (Bt) to protect corn roots from feeding. In 2011, western corn rootworm populations were reported to have developed resistance to Bt hybrids expressing Cry3Bb1 and later found to be cross-resistant to hybrids expressing mCry3A and eCry3.1Ab. The identification of resistance to Cry3 (Cry3Bb1, mCry3A, and eCry3.1Ab) hybrids led to concerns about durability and efficacy of products with single traits and of products containing a pyramid of a Cry3 protein and the binary Bt proteins Cry34Ab1 and Cry35Ab1. From 2012 to 2014, 43 field trials were conducted across the central United States to estimate root protection provided by plants expressing Cry34Ab1/Cry35Ab1 alone (Herculex RW) or pyramided with Cry3Bb1 (SmartStax). These technologies were evaluated with and without soil-applied insecticides to determine if additional management measures provided benefit where Cry3 performance was reduced. Trials were categorized for analysis based on rootworm damage levels on Cry3-expressing hybrids and rootworm feeding pressure within each trial. Across scenarios, Cry34Ab1/Cry35Ab1 hybrids provided excellent root protection. Pyramided traits provided greater root and yield protection than non-Bt plus a soil-applied insecticide, and only in trials where larval feeding pressure exceeded two nodes of damage did Cry34Ab1/Cry35Ab1 single-trait hybrids and pyramided hybrids show greater root protection from the addition of soil-applied insecticides. © The Authors 2017. Published by Oxford University Press on behalf of Entomological Society of America. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Brookhaven National Laboratory electron beam test stand

International Nuclear Information System (INIS)

Pikin, A.; Alessi, J.; Beebe, E.; Kponou, A.; Prelec, K.; Snydstrup, L.

1998-01-01

The main purpose of the electron beam test stand (EBTS) project at the Brookhaven National Laboratory is to build a versatile device to develop technologies that are relevant for a high intensity electron beam ion source (EBIS) and to study the physics of ion confinement in a trap. The EBTS will have all the main attributes of EBIS: a 1-m-long, 5 T superconducting solenoid, electron gun, drift tube structure, electron collector, vacuum system, ion injection system, appropriate control, and instrumentation. Therefore it can be considered a short prototype of an EBIS for a relativistic heavy ion collider. The drift tube structure will be mounted in a vacuum tube inside a open-quotes warmclose quotes bore of a superconducting solenoid, it will be at room temperature, and its design will employ ultrahigh vacuum technology to reach the 10 -10 Torr level. The first gun to be tested will be a 10 A electron gun with high emission density and magnetic compression of the electron beam. copyright 1998 American Institute of Physics

Performance of a lead radiator, gas tube calorimeter

International Nuclear Information System (INIS)

Spiegel, L.; Arenton, M.; Chen, T.Y.

1989-01-01

Design and performance of a 4.2 radiation length lead-sandwich, gas tube hodoscope are discussed. The device, measuring 1 /times/ 2 m 2 in area and 12 cm in depth, was employed in Fermi National Accelerator Laboratory experiment 705. Multiple samplings of anode wires situated within three-walled aluminum tubes were used to generate an X coordinate; similarly, capacitively coupled copper-clad strips were ganged together to yield a Y coordinate. The results reviewed are based on an analysis of electron calibration data taken during a recent six-month running period. In particular, position resolution (in millimeters) is seen to be 0.8 + 3.3/√E + 31/E for the 9.92 mm spaced wires and 0.6 + 3.2/√E + 32/E for the 12.5 mm strips, where E represents the electron beam energy in GeV. 5 refs., 6 figs

Effects of Two Purification Pretreatments on Electroless Copper Coating over Single-Walled Carbon Nano tubes

International Nuclear Information System (INIS)

Zheng, Z.; Li, L.; Dong, Sh.; Li, Sh.; Xiao, A.; Sun, Sh.

2014-01-01

To achieve the reinforcement of copper matrix composite by single-walled carbon nano tubes, a three-step-refluxing purification of carbon nano tubes sample with HNO 3 -NaOH-HCl was proposed and demonstrated. A previously reported purification process using an electromagnetic stirring with H 2 O 2 /HCl mixture was also repeated. Then, the purified carbon nano tubes were coated with copper by the same electroless plating process. At the end, the effects of the method on carbon nano tubes themselves and on copper coating were determined by transmission electron microscope spectroscopy, scanning electron microscope spectroscopy, X-ray diffractometry, thermogravimetric analysis, Fourier transformed infrared spectroscopy, and energy dispersive spectrometry. It was clearly confirmed that both of the two processes could remove most of iron catalyst particles and carbonaceous impurities without significant damage to carbon nano tubes. The thermal stability of the sample purified by H 2 O 2 /HCl treatment was slightly higher than that purified by HNO 3 -NaOH-HCl treatment. Nevertheless, the purification by HNO 3 -NaOH-HCl treatment was more effective for carboxyl functionalization on nano tubes than that by H 2 O 2 /HCl treatment. The Cu-coating on carbon nano tubes purified by both purification processes was complete, homogenous, and continuous. However, the Cu-coating on carbon nano tubes purified by H 2 O 2 /HCl was oxidized more seriously than those on carbon nano tubes purified by HNO 3 -NaOH-HCl treatment.

Ultrastructural features of Mimulus aurantiacus (Scrophulariaceae) pollen tubes in vivo.

Science.gov (United States)

Ekici, Nuran; Dane, Feruzan; Olgun, Göksel

2009-03-01

The aim of this study is to give information on ultrastructure of in vivo pollen tubes of Mimulus aurantiacus which were collected from the Botanical Garden of the University of California at Berkeley. Materials were prepared according to electron microscopy methods and examined under Zeiss electron microscope. Four zones were examined in the pollen tubes of Mimulus aurantiacus. Apical zone: Mitochondria, smooth endoplasmic reticulum, rough endoplasmic reticulum, dictyosomes and secretory vesicles were observed. Subapical zone: This area contained abundant rough endoplasmic reticulum and occasionally some smooth endoplasmic reticulum. The polysomes, mitochondria, proplastids that contain starch, small vacuoles and a few lipid bodies were detected. Nuclear zone: Both generative and vegetative cell nuclei lie in this zone. The vegetative cell nucleus was large and long. Rough endoplasmic reticulum, mitochondria, ribosomes, dictyosomes, and amyloplasts that are rich of starch were observed. Vacuolation and plug formation zone: Cytoplasm of the tubes was full of large vacuoles. Few organelles such as mitochondria, dictyosome and rough endoplasmic reticulum were detected along their periphery.

Characterization of the ETEL D784UKFLB 11 in. photomultiplier tube

Energy Technology Data Exchange (ETDEWEB)